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 00:05:49 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_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.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_17.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1862.93 COOR>REMARK E-NOE_restraints: 26.1267 COOR>REMARK E-CDIH_restraints: 5.58173 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.051145E-02 COOR>REMARK RMS-CDIH_restraints: 0.806088 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 14 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 23:57:49 created by user: COOR>ATOM 1 HA MET 1 2.713 -0.869 -1.262 1.00 0.00 COOR>ATOM 2 CB MET 1 1.101 -0.069 -2.425 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 20:30:57 $ X-PLOR>!$RCSfile: waterrefine17.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.858000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.848000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 35.760000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.899000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.489000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.792000 X-PLOR>evaluate ($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= 1806(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 147(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= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(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= 1848(MAXA= 36000) NBOND= 1815(MAXB= 36000) NTHETA= 3121(MAXT= 36000) NGRP= 161(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= 2496(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 377(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= 1917(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 184(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= 2565(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 400(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= 1917(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 184(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= 2565(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 400(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= 2169(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 3228(MAXT= 36000) NGRP= 268(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= 2817(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 3444(MAXT= 36000) NGRP= 484(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= 2394(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3303(MAXT= 36000) NGRP= 343(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= 3042(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3519(MAXT= 36000) NGRP= 559(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= 2448(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 361(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= 3096(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 577(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= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(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= 3105(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 3540(MAXT= 36000) NGRP= 580(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= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(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= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(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= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(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= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(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= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(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= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(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= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(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= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(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= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(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= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(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= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(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= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(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= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(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= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(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= 2793(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3436(MAXT= 36000) NGRP= 476(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= 3441(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 692(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= 2958(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3491(MAXT= 36000) NGRP= 531(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= 3606(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 747(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= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 3717(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 784(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= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 3717(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 784(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= 3261(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3592(MAXT= 36000) NGRP= 632(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= 3909(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 848(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= 3294(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 3603(MAXT= 36000) NGRP= 643(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= 3942(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 3819(MAXT= 36000) NGRP= 859(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= 3483(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 3666(MAXT= 36000) NGRP= 706(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= 4131(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 922(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= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3606(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 747(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= 4254(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 963(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= 3777(MAXA= 36000) NBOND= 3101(MAXB= 36000) NTHETA= 3764(MAXT= 36000) NGRP= 804(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= 4425(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 3980(MAXT= 36000) NGRP= 1020(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3963(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 866(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= 4611(MAXA= 36000) NBOND= 3657(MAXB= 36000) NTHETA= 4042(MAXT= 36000) NGRP= 1082(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= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(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= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(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= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(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= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(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= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(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= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(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= 4287(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 974(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= 4935(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 1190(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= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(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= 5115(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1250(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= 4470(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1035(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= 5118(MAXA= 36000) NBOND= 3995(MAXB= 36000) NTHETA= 4211(MAXT= 36000) NGRP= 1251(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= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(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= 5163(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1266(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= 4740(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1125(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= 5388(MAXA= 36000) NBOND= 4175(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 1341(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 3 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN: 2 atoms have been selected out of 4803 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 4803 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4803 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 4803 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4803 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4803 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4803 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3126 atoms have been selected out of 4803 SELRPN: 3126 atoms have been selected out of 4803 SELRPN: 3126 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4803 SELRPN: 1677 atoms have been selected out of 4803 SELRPN: 1677 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9378 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 463286 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8275.275 grad(E)=19.038 E(BOND)=363.905 E(ANGL)=326.032 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1081.524 E(ELEC)=-10821.310 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8362.656 grad(E)=18.097 E(BOND)=369.007 E(ANGL)=333.505 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1072.313 E(ELEC)=-10912.054 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8474.214 grad(E)=17.830 E(BOND)=446.059 E(ANGL)=442.651 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1046.082 E(ELEC)=-11183.581 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8621.057 grad(E)=17.161 E(BOND)=556.604 E(ANGL)=374.622 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1024.780 E(ELEC)=-11351.638 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8683.257 grad(E)=17.360 E(BOND)=758.897 E(ANGL)=333.859 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1001.756 E(ELEC)=-11552.343 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8887.614 grad(E)=17.131 E(BOND)=794.670 E(ANGL)=336.028 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1001.779 E(ELEC)=-11794.666 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9020.984 grad(E)=18.199 E(BOND)=1065.351 E(ANGL)=355.510 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1015.164 E(ELEC)=-12231.585 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9347.177 grad(E)=19.873 E(BOND)=933.685 E(ANGL)=411.040 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1053.601 E(ELEC)=-12520.077 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9347.579 grad(E)=19.678 E(BOND)=934.000 E(ANGL)=402.976 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1051.386 E(ELEC)=-12510.516 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9694.057 grad(E)=18.468 E(BOND)=903.433 E(ANGL)=396.616 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1085.762 E(ELEC)=-12854.443 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9695.301 grad(E)=18.278 E(BOND)=898.618 E(ANGL)=385.023 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1082.420 E(ELEC)=-12835.937 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9825.849 grad(E)=17.540 E(BOND)=687.521 E(ANGL)=364.438 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1073.109 E(ELEC)=-12725.493 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9831.314 grad(E)=17.178 E(BOND)=712.963 E(ANGL)=350.861 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1074.355 E(ELEC)=-12744.069 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9892.402 grad(E)=16.892 E(BOND)=636.211 E(ANGL)=336.636 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1072.336 E(ELEC)=-12712.160 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9907.181 grad(E)=17.098 E(BOND)=592.841 E(ANGL)=341.287 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1071.111 E(ELEC)=-12686.995 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9959.092 grad(E)=17.284 E(BOND)=535.148 E(ANGL)=410.101 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1059.787 E(ELEC)=-12738.703 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9961.134 grad(E)=17.087 E(BOND)=542.628 E(ANGL)=390.515 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1061.432 E(ELEC)=-12730.285 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10046.032 grad(E)=16.993 E(BOND)=502.899 E(ANGL)=385.984 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1057.616 E(ELEC)=-12767.105 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10128.690 grad(E)=17.620 E(BOND)=504.181 E(ANGL)=386.243 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1058.747 E(ELEC)=-12852.435 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10324.078 grad(E)=17.751 E(BOND)=621.092 E(ANGL)=364.210 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1041.619 E(ELEC)=-13125.574 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10329.398 grad(E)=18.062 E(BOND)=659.557 E(ANGL)=374.391 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1041.228 E(ELEC)=-13179.148 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10367.252 grad(E)=18.406 E(BOND)=986.053 E(ANGL)=398.207 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1016.842 E(ELEC)=-13542.930 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10441.320 grad(E)=16.953 E(BOND)=800.104 E(ANGL)=340.243 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1024.623 E(ELEC)=-13380.865 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10478.390 grad(E)=16.827 E(BOND)=748.636 E(ANGL)=338.997 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1021.540 E(ELEC)=-13362.138 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10504.839 grad(E)=17.030 E(BOND)=688.414 E(ANGL)=344.302 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1016.488 E(ELEC)=-13328.618 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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 463493 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10543.862 grad(E)=17.563 E(BOND)=639.486 E(ANGL)=389.279 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1025.912 E(ELEC)=-13373.114 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10551.477 grad(E)=17.101 E(BOND)=649.364 E(ANGL)=362.276 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1022.771 E(ELEC)=-13360.463 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10614.900 grad(E)=17.141 E(BOND)=624.771 E(ANGL)=375.357 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1042.949 E(ELEC)=-13432.552 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10623.328 grad(E)=17.411 E(BOND)=626.913 E(ANGL)=391.053 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1056.954 E(ELEC)=-13472.823 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10678.664 grad(E)=17.100 E(BOND)=599.112 E(ANGL)=351.490 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1073.161 E(ELEC)=-13477.002 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10680.912 grad(E)=16.932 E(BOND)=601.779 E(ANGL)=348.808 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1070.244 E(ELEC)=-13476.317 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10720.343 grad(E)=16.826 E(BOND)=608.069 E(ANGL)=344.706 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1074.743 E(ELEC)=-13522.437 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10778.197 grad(E)=17.315 E(BOND)=680.846 E(ANGL)=365.863 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1097.519 E(ELEC)=-13697.000 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10789.528 grad(E)=18.185 E(BOND)=853.747 E(ANGL)=402.622 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1138.041 E(ELEC)=-13958.513 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-10834.790 grad(E)=17.110 E(BOND)=754.141 E(ANGL)=359.236 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1116.125 E(ELEC)=-13838.866 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10892.404 grad(E)=16.951 E(BOND)=689.424 E(ANGL)=345.172 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1125.441 E(ELEC)=-13827.015 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10897.564 grad(E)=17.180 E(BOND)=670.434 E(ANGL)=350.094 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1129.593 E(ELEC)=-13822.260 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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 463891 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10970.678 grad(E)=16.883 E(BOND)=637.263 E(ANGL)=351.788 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1149.498 E(ELEC)=-13883.802 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10971.227 grad(E)=16.936 E(BOND)=637.100 E(ANGL)=355.100 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1151.687 E(ELEC)=-13889.688 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11020.010 grad(E)=16.843 E(BOND)=615.147 E(ANGL)=362.275 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1156.596 E(ELEC)=-13928.602 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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 | ------------------------------------------------------------------------------- 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 4803 X-PLOR> vector do (refx=x) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14409 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 463958 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 =-11020.010 grad(E)=16.843 E(BOND)=615.147 E(ANGL)=362.275 | | E(DIHE)=738.704 E(IMPR)=4.162 E(VDW )=1156.596 E(ELEC)=-13928.602 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=26.127 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11025.072 grad(E)=16.457 E(BOND)=602.049 E(ANGL)=360.531 | | E(DIHE)=738.663 E(IMPR)=15.807 E(VDW )=1154.911 E(ELEC)=-13928.645 | | E(HARM)=0.001 E(CDIH)=5.528 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11159.076 grad(E)=13.471 E(BOND)=498.313 E(ANGL)=345.747 | | E(DIHE)=738.296 E(IMPR)=16.820 E(VDW )=1139.968 E(ELEC)=-13929.031 | | E(HARM)=0.053 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=25.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11420.970 grad(E)=7.403 E(BOND)=341.923 E(ANGL)=300.304 | | E(DIHE)=736.738 E(IMPR)=22.389 E(VDW )=1079.468 E(ELEC)=-13930.680 | | E(HARM)=1.276 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=24.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11548.970 grad(E)=5.217 E(BOND)=300.280 E(ANGL)=280.383 | | E(DIHE)=735.714 E(IMPR)=22.584 E(VDW )=1034.352 E(ELEC)=-13949.154 | | E(HARM)=1.794 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=21.956 | | 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= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11620.262 grad(E)=7.115 E(BOND)=332.443 E(ANGL)=264.366 | | E(DIHE)=734.254 E(IMPR)=24.785 E(VDW )=974.810 E(ELEC)=-13976.268 | | E(HARM)=3.452 E(CDIH)=2.765 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11745.888 grad(E)=6.800 E(BOND)=351.139 E(ANGL)=208.776 | | E(DIHE)=731.611 E(IMPR)=120.851 E(VDW )=875.981 E(ELEC)=-14058.891 | | E(HARM)=8.597 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=13.170 | | 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 464012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-11722.714 grad(E)=9.978 E(BOND)=436.719 E(ANGL)=212.358 | | E(DIHE)=730.381 E(IMPR)=134.590 E(VDW )=835.865 E(ELEC)=-14099.770 | | E(HARM)=12.815 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=10.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11917.970 grad(E)=6.410 E(BOND)=356.420 E(ANGL)=205.859 | | E(DIHE)=727.600 E(IMPR)=109.196 E(VDW )=787.056 E(ELEC)=-14134.461 | | E(HARM)=18.322 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=8.539 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11917.973 grad(E)=6.387 E(BOND)=355.894 E(ANGL)=205.754 | | E(DIHE)=727.617 E(IMPR)=109.206 E(VDW )=787.384 E(ELEC)=-14134.143 | | E(HARM)=18.269 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=8.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12041.030 grad(E)=5.922 E(BOND)=345.660 E(ANGL)=197.537 | | E(DIHE)=723.402 E(IMPR)=99.616 E(VDW )=725.225 E(ELEC)=-14171.911 | | E(HARM)=29.475 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=6.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12043.594 grad(E)=5.099 E(BOND)=333.147 E(ANGL)=195.990 | | E(DIHE)=723.921 E(IMPR)=100.314 E(VDW )=732.335 E(ELEC)=-14167.231 | | E(HARM)=27.824 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=6.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12156.390 grad(E)=3.375 E(BOND)=302.211 E(ANGL)=204.744 | | E(DIHE)=720.898 E(IMPR)=94.411 E(VDW )=697.506 E(ELEC)=-14223.965 | | E(HARM)=39.165 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=5.722 | | 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= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-12172.481 grad(E)=4.691 E(BOND)=315.279 E(ANGL)=218.649 | | E(DIHE)=719.271 E(IMPR)=93.624 E(VDW )=680.682 E(ELEC)=-14255.302 | | E(HARM)=46.760 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12224.683 grad(E)=6.274 E(BOND)=340.399 E(ANGL)=232.912 | | E(DIHE)=715.100 E(IMPR)=97.451 E(VDW )=640.887 E(ELEC)=-14327.687 | | E(HARM)=68.873 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=5.297 | | 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= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12242.682 grad(E)=3.931 E(BOND)=305.299 E(ANGL)=222.579 | | E(DIHE)=716.457 E(IMPR)=95.169 E(VDW )=653.112 E(ELEC)=-14303.460 | | E(HARM)=60.724 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=5.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12305.370 grad(E)=3.237 E(BOND)=291.219 E(ANGL)=211.606 | | E(DIHE)=714.711 E(IMPR)=95.255 E(VDW )=639.893 E(ELEC)=-14334.243 | | E(HARM)=69.306 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=5.301 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12309.785 grad(E)=4.141 E(BOND)=299.329 E(ANGL)=210.689 | | E(DIHE)=714.134 E(IMPR)=95.582 E(VDW )=635.751 E(ELEC)=-14344.741 | | E(HARM)=72.589 E(CDIH)=1.549 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 | ------------------------------------------------------------------------------- NBONDS: found 464107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12382.167 grad(E)=3.534 E(BOND)=298.370 E(ANGL)=206.829 | | E(DIHE)=712.512 E(IMPR)=97.611 E(VDW )=625.921 E(ELEC)=-14416.905 | | E(HARM)=86.222 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=5.607 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12382.625 grad(E)=3.828 E(BOND)=302.245 E(ANGL)=207.861 | | E(DIHE)=712.390 E(IMPR)=97.858 E(VDW )=625.231 E(ELEC)=-14423.108 | | E(HARM)=87.540 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=5.646 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12440.832 grad(E)=3.787 E(BOND)=308.210 E(ANGL)=203.598 | | E(DIHE)=711.387 E(IMPR)=96.730 E(VDW )=616.961 E(ELEC)=-14488.416 | | E(HARM)=102.786 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=6.277 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12441.084 grad(E)=3.543 E(BOND)=305.108 E(ANGL)=203.037 | | E(DIHE)=711.436 E(IMPR)=96.758 E(VDW )=617.376 E(ELEC)=-14484.396 | | E(HARM)=101.748 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=6.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12498.164 grad(E)=3.046 E(BOND)=300.870 E(ANGL)=200.038 | | E(DIHE)=710.277 E(IMPR)=97.411 E(VDW )=612.570 E(ELEC)=-14546.263 | | E(HARM)=118.411 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=6.919 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12499.863 grad(E)=3.581 E(BOND)=307.187 E(ANGL)=201.242 | | E(DIHE)=710.078 E(IMPR)=97.680 E(VDW )=611.912 E(ELEC)=-14558.914 | | E(HARM)=122.171 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=7.105 | | 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= 0.0007 ----------------------- | Etotal =-12550.005 grad(E)=4.098 E(BOND)=325.866 E(ANGL)=207.050 | | E(DIHE)=709.067 E(IMPR)=100.411 E(VDW )=605.460 E(ELEC)=-14656.667 | | E(HARM)=148.749 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=8.004 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-12551.184 grad(E)=3.553 E(BOND)=317.932 E(ANGL)=204.709 | | E(DIHE)=709.177 E(IMPR)=99.984 E(VDW )=606.051 E(ELEC)=-14643.818 | | E(HARM)=144.984 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=7.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12600.861 grad(E)=3.181 E(BOND)=322.393 E(ANGL)=202.740 | | E(DIHE)=708.200 E(IMPR)=99.258 E(VDW )=595.378 E(ELEC)=-14709.431 | | E(HARM)=169.959 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=8.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12600.874 grad(E)=3.133 E(BOND)=321.764 E(ANGL)=202.602 | | E(DIHE)=708.214 E(IMPR)=99.260 E(VDW )=595.517 E(ELEC)=-14708.385 | | E(HARM)=169.533 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=8.644 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12633.354 grad(E)=3.072 E(BOND)=318.558 E(ANGL)=218.021 | | E(DIHE)=706.874 E(IMPR)=99.346 E(VDW )=587.618 E(ELEC)=-14767.850 | | E(HARM)=192.925 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=8.996 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12633.497 grad(E)=2.914 E(BOND)=317.256 E(ANGL)=216.655 | | E(DIHE)=706.954 E(IMPR)=99.320 E(VDW )=588.020 E(ELEC)=-14764.160 | | E(HARM)=191.399 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=8.967 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12667.716 grad(E)=2.817 E(BOND)=305.792 E(ANGL)=219.537 | | E(DIHE)=706.102 E(IMPR)=97.677 E(VDW )=587.839 E(ELEC)=-14801.368 | | E(HARM)=206.135 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=9.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12667.908 grad(E)=3.036 E(BOND)=306.960 E(ANGL)=220.067 | | E(DIHE)=706.038 E(IMPR)=97.565 E(VDW )=587.877 E(ELEC)=-14804.365 | | E(HARM)=207.382 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=9.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12711.992 grad(E)=2.516 E(BOND)=292.935 E(ANGL)=219.789 | | E(DIHE)=704.890 E(IMPR)=93.785 E(VDW )=589.605 E(ELEC)=-14847.623 | | E(HARM)=223.798 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=9.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12715.699 grad(E)=3.302 E(BOND)=296.816 E(ANGL)=222.210 | | E(DIHE)=704.471 E(IMPR)=92.616 E(VDW )=590.720 E(ELEC)=-14864.372 | | E(HARM)=230.656 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=9.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12760.029 grad(E)=3.580 E(BOND)=301.541 E(ANGL)=221.949 | | E(DIHE)=702.683 E(IMPR)=89.099 E(VDW )=597.672 E(ELEC)=-14934.182 | | E(HARM)=249.782 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=9.912 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12760.240 grad(E)=3.343 E(BOND)=299.066 E(ANGL)=221.346 | | E(DIHE)=702.795 E(IMPR)=89.267 E(VDW )=597.139 E(ELEC)=-14929.662 | | E(HARM)=248.444 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=9.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12808.458 grad(E)=2.950 E(BOND)=306.490 E(ANGL)=216.593 | | E(DIHE)=701.109 E(IMPR)=83.967 E(VDW )=606.031 E(ELEC)=-15000.210 | | E(HARM)=265.187 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=10.621 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12808.763 grad(E)=3.191 E(BOND)=309.672 E(ANGL)=217.117 | | E(DIHE)=700.968 E(IMPR)=83.557 E(VDW )=606.911 E(ELEC)=-15006.309 | | E(HARM)=266.775 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=10.707 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12848.394 grad(E)=3.155 E(BOND)=320.823 E(ANGL)=214.797 | | E(DIHE)=699.242 E(IMPR)=79.571 E(VDW )=619.091 E(ELEC)=-15078.378 | | E(HARM)=283.284 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=11.633 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-12848.838 grad(E)=2.844 E(BOND)=316.638 E(ANGL)=214.298 | | E(DIHE)=699.400 E(IMPR)=79.908 E(VDW )=617.820 E(ELEC)=-15071.495 | | E(HARM)=281.577 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=11.526 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14409 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13130.415 grad(E)=2.884 E(BOND)=316.638 E(ANGL)=214.298 | | E(DIHE)=699.400 E(IMPR)=79.908 E(VDW )=617.820 E(ELEC)=-15071.495 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=11.526 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13139.050 grad(E)=2.171 E(BOND)=310.789 E(ANGL)=213.516 | | E(DIHE)=699.279 E(IMPR)=79.945 E(VDW )=617.589 E(ELEC)=-15073.010 | | E(HARM)=0.006 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=11.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13148.585 grad(E)=2.100 E(BOND)=306.704 E(ANGL)=212.740 | | E(DIHE)=698.966 E(IMPR)=80.068 E(VDW )=617.011 E(ELEC)=-15077.003 | | E(HARM)=0.076 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=11.271 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13163.555 grad(E)=1.571 E(BOND)=300.624 E(ANGL)=207.416 | | E(DIHE)=698.734 E(IMPR)=80.963 E(VDW )=617.141 E(ELEC)=-15080.872 | | E(HARM)=0.182 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=11.024 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13170.350 grad(E)=2.352 E(BOND)=301.759 E(ANGL)=203.117 | | E(DIHE)=698.459 E(IMPR)=82.243 E(VDW )=617.416 E(ELEC)=-15085.805 | | E(HARM)=0.464 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=10.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13193.333 grad(E)=2.308 E(BOND)=295.952 E(ANGL)=197.509 | | E(DIHE)=698.199 E(IMPR)=84.786 E(VDW )=617.820 E(ELEC)=-15101.724 | | E(HARM)=1.434 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=10.270 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13193.388 grad(E)=2.423 E(BOND)=296.354 E(ANGL)=197.513 | | E(DIHE)=698.189 E(IMPR)=84.941 E(VDW )=617.856 E(ELEC)=-15102.541 | | E(HARM)=1.504 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=10.249 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13218.189 grad(E)=2.107 E(BOND)=300.598 E(ANGL)=203.233 | | E(DIHE)=697.313 E(IMPR)=88.261 E(VDW )=616.734 E(ELEC)=-15139.533 | | E(HARM)=3.246 E(CDIH)=2.153 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13218.357 grad(E)=2.278 E(BOND)=302.324 E(ANGL)=204.209 | | E(DIHE)=697.241 E(IMPR)=88.606 E(VDW )=616.669 E(ELEC)=-15142.821 | | E(HARM)=3.447 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=9.775 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13241.807 grad(E)=2.221 E(BOND)=308.551 E(ANGL)=209.531 | | E(DIHE)=696.415 E(IMPR)=91.902 E(VDW )=617.899 E(ELEC)=-15183.906 | | E(HARM)=6.062 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=9.465 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13241.886 grad(E)=2.354 E(BOND)=309.956 E(ANGL)=210.078 | | E(DIHE)=696.367 E(IMPR)=92.124 E(VDW )=617.998 E(ELEC)=-15186.432 | | E(HARM)=6.257 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=9.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13267.369 grad(E)=2.493 E(BOND)=315.524 E(ANGL)=212.296 | | E(DIHE)=695.495 E(IMPR)=94.861 E(VDW )=623.491 E(ELEC)=-15229.814 | | E(HARM)=10.203 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=9.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13267.601 grad(E)=2.738 E(BOND)=317.894 E(ANGL)=212.946 | | E(DIHE)=695.406 E(IMPR)=95.175 E(VDW )=624.116 E(ELEC)=-15234.388 | | E(HARM)=10.698 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=9.162 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13300.376 grad(E)=2.249 E(BOND)=317.780 E(ANGL)=217.553 | | E(DIHE)=694.304 E(IMPR)=97.091 E(VDW )=632.662 E(ELEC)=-15286.563 | | E(HARM)=16.794 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=8.932 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13302.787 grad(E)=2.885 E(BOND)=324.363 E(ANGL)=220.935 | | E(DIHE)=693.924 E(IMPR)=97.854 E(VDW )=635.926 E(ELEC)=-15305.214 | | E(HARM)=19.409 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=8.897 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13337.513 grad(E)=2.960 E(BOND)=327.023 E(ANGL)=226.223 | | E(DIHE)=692.390 E(IMPR)=98.077 E(VDW )=646.472 E(ELEC)=-15369.272 | | E(HARM)=31.268 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=8.744 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13337.518 grad(E)=2.923 E(BOND)=326.675 E(ANGL)=226.073 | | E(DIHE)=692.409 E(IMPR)=98.070 E(VDW )=646.328 E(ELEC)=-15368.461 | | E(HARM)=31.097 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=8.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13371.697 grad(E)=2.873 E(BOND)=325.892 E(ANGL)=229.915 | | E(DIHE)=691.241 E(IMPR)=98.172 E(VDW )=656.673 E(ELEC)=-15429.383 | | E(HARM)=45.990 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=8.715 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13371.702 grad(E)=2.840 E(BOND)=325.611 E(ANGL)=229.805 | | E(DIHE)=691.254 E(IMPR)=98.167 E(VDW )=656.542 E(ELEC)=-15428.671 | | E(HARM)=45.797 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=8.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13405.277 grad(E)=2.938 E(BOND)=323.233 E(ANGL)=230.710 | | E(DIHE)=689.853 E(IMPR)=97.508 E(VDW )=666.621 E(ELEC)=-15486.401 | | E(HARM)=62.346 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=8.771 | | 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 464592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13405.310 grad(E)=3.031 E(BOND)=323.936 E(ANGL)=230.897 | | E(DIHE)=689.810 E(IMPR)=97.498 E(VDW )=666.974 E(ELEC)=-15488.293 | | E(HARM)=62.939 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=8.776 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13443.075 grad(E)=2.550 E(BOND)=317.456 E(ANGL)=230.279 | | E(DIHE)=688.175 E(IMPR)=96.785 E(VDW )=678.987 E(ELEC)=-15549.220 | | E(HARM)=83.351 E(CDIH)=2.045 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13443.674 grad(E)=2.863 E(BOND)=319.913 E(ANGL)=231.012 | | E(DIHE)=687.953 E(IMPR)=96.752 E(VDW )=680.860 E(ELEC)=-15558.055 | | E(HARM)=86.579 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=9.131 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13471.431 grad(E)=3.231 E(BOND)=320.923 E(ANGL)=228.890 | | E(DIHE)=686.933 E(IMPR)=96.817 E(VDW )=696.874 E(ELEC)=-15623.732 | | E(HARM)=110.014 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=9.574 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13472.478 grad(E)=2.689 E(BOND)=316.504 E(ANGL)=228.474 | | E(DIHE)=687.089 E(IMPR)=96.756 E(VDW )=694.193 E(ELEC)=-15613.140 | | E(HARM)=106.014 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=9.484 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13502.132 grad(E)=2.322 E(BOND)=316.242 E(ANGL)=224.302 | | E(DIHE)=686.238 E(IMPR)=96.483 E(VDW )=705.721 E(ELEC)=-15667.010 | | E(HARM)=124.231 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=9.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13502.970 grad(E)=2.715 E(BOND)=319.829 E(ANGL)=224.352 | | E(DIHE)=686.077 E(IMPR)=96.476 E(VDW )=708.117 E(ELEC)=-15677.739 | | E(HARM)=128.073 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=9.937 | | 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= 0.0006 ----------------------- | Etotal =-13532.073 grad(E)=2.653 E(BOND)=328.782 E(ANGL)=225.261 | | E(DIHE)=684.634 E(IMPR)=96.602 E(VDW )=718.961 E(ELEC)=-15749.462 | | E(HARM)=151.607 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=10.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13532.136 grad(E)=2.532 E(BOND)=327.357 E(ANGL)=225.008 | | E(DIHE)=684.696 E(IMPR)=96.583 E(VDW )=718.450 E(ELEC)=-15746.248 | | E(HARM)=150.497 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=10.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13559.208 grad(E)=2.269 E(BOND)=334.707 E(ANGL)=223.941 | | E(DIHE)=683.993 E(IMPR)=95.765 E(VDW )=725.946 E(ELEC)=-15805.791 | | E(HARM)=170.575 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=10.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13559.333 grad(E)=2.425 E(BOND)=336.618 E(ANGL)=224.164 | | E(DIHE)=683.945 E(IMPR)=95.727 E(VDW )=726.531 E(ELEC)=-15810.152 | | E(HARM)=172.118 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=10.501 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13582.617 grad(E)=2.647 E(BOND)=341.737 E(ANGL)=224.957 | | E(DIHE)=682.956 E(IMPR)=95.048 E(VDW )=734.544 E(ELEC)=-15867.217 | | E(HARM)=193.101 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=11.189 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13582.699 grad(E)=2.503 E(BOND)=340.453 E(ANGL)=224.679 | | E(DIHE)=683.008 E(IMPR)=95.066 E(VDW )=734.070 E(ELEC)=-15864.023 | | E(HARM)=191.875 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=11.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13606.856 grad(E)=2.296 E(BOND)=333.084 E(ANGL)=224.744 | | E(DIHE)=681.759 E(IMPR)=94.775 E(VDW )=742.801 E(ELEC)=-15910.355 | | E(HARM)=212.324 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=11.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13606.873 grad(E)=2.356 E(BOND)=333.350 E(ANGL)=224.849 | | E(DIHE)=681.726 E(IMPR)=94.777 E(VDW )=743.061 E(ELEC)=-15911.660 | | E(HARM)=212.925 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=12.004 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13626.287 grad(E)=2.250 E(BOND)=322.483 E(ANGL)=227.051 | | E(DIHE)=681.050 E(IMPR)=94.364 E(VDW )=751.611 E(ELEC)=-15948.296 | | E(HARM)=231.088 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=12.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13626.427 grad(E)=2.074 E(BOND)=322.059 E(ANGL)=226.630 | | E(DIHE)=681.100 E(IMPR)=94.375 E(VDW )=750.909 E(ELEC)=-15945.420 | | E(HARM)=229.612 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=12.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13644.638 grad(E)=1.907 E(BOND)=318.254 E(ANGL)=229.574 | | E(DIHE)=680.343 E(IMPR)=94.502 E(VDW )=754.299 E(ELEC)=-15977.981 | | E(HARM)=241.994 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=12.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13645.435 grad(E)=2.325 E(BOND)=320.190 E(ANGL)=230.952 | | E(DIHE)=680.159 E(IMPR)=94.577 E(VDW )=755.254 E(ELEC)=-15986.378 | | E(HARM)=245.309 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=12.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13667.560 grad(E)=1.875 E(BOND)=321.544 E(ANGL)=236.075 | | E(DIHE)=678.954 E(IMPR)=95.163 E(VDW )=754.977 E(ELEC)=-16029.370 | | E(HARM)=260.657 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=12.412 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81298 17.29576 18.31962 velocity [A/ps] : 0.00918 -0.01362 -0.00974 ang. mom. [amu A/ps] : 79995.41939 -38586.94224 55003.71371 kin. ener. [Kcal/mol] : 0.10470 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81298 17.29576 18.31962 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)=-12520.340 E(kin)=1407.876 temperature=98.338 | | Etotal =-13928.217 grad(E)=1.914 E(BOND)=321.544 E(ANGL)=236.075 | | E(DIHE)=678.954 E(IMPR)=95.163 E(VDW )=754.977 E(ELEC)=-16029.370 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=12.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11205.968 E(kin)=1268.465 temperature=88.600 | | Etotal =-12474.433 grad(E)=16.583 E(BOND)=786.625 E(ANGL)=564.387 | | E(DIHE)=681.873 E(IMPR)=115.081 E(VDW )=715.506 E(ELEC)=-15817.078 | | E(HARM)=461.378 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=14.748 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11689.824 E(kin)=1220.793 temperature=85.270 | | Etotal =-12910.618 grad(E)=13.651 E(BOND)=608.264 E(ANGL)=465.428 | | E(DIHE)=679.563 E(IMPR)=106.418 E(VDW )=777.357 E(ELEC)=-15915.785 | | E(HARM)=352.682 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=12.536 | | 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)=413.410 E(kin)=149.095 temperature=10.414 | | Etotal =332.449 grad(E)=2.399 E(BOND)=78.479 E(ANGL)=73.193 | | E(DIHE)=1.925 E(IMPR)=6.320 E(VDW )=33.258 E(ELEC)=88.442 | | E(HARM)=159.457 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=1.906 | | 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 465660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11361.879 E(kin)=1447.083 temperature=101.076 | | Etotal =-12808.962 grad(E)=15.725 E(BOND)=628.877 E(ANGL)=576.452 | | E(DIHE)=677.210 E(IMPR)=122.700 E(VDW )=841.441 E(ELEC)=-16114.290 | | E(HARM)=439.906 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=16.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11260.080 E(kin)=1463.791 temperature=102.243 | | Etotal =-12723.871 grad(E)=14.892 E(BOND)=647.038 E(ANGL)=531.024 | | E(DIHE)=679.324 E(IMPR)=121.159 E(VDW )=755.256 E(ELEC)=-15955.511 | | E(HARM)=479.063 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=15.398 | | 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)=53.958 E(kin)=100.576 temperature=7.025 | | Etotal =113.592 grad(E)=1.574 E(BOND)=73.221 E(ANGL)=52.856 | | E(DIHE)=1.513 E(IMPR)=2.254 E(VDW )=37.718 E(ELEC)=90.033 | | E(HARM)=25.641 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=1.619 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11474.952 E(kin)=1342.292 temperature=93.757 | | Etotal =-12817.244 grad(E)=14.272 E(BOND)=627.651 E(ANGL)=498.226 | | E(DIHE)=679.444 E(IMPR)=113.788 E(VDW )=766.306 E(ELEC)=-15935.648 | | E(HARM)=415.873 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=13.967 | | 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 100 steps ----------------------- | E(kin)+E(total)=364.801 E(kin)=175.882 temperature=12.285 | | Etotal =265.389 grad(E)=2.121 E(BOND)=78.333 E(ANGL)=71.771 | | E(DIHE)=1.736 E(IMPR)=8.765 E(VDW )=37.236 E(ELEC)=91.425 | | E(HARM)=130.518 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=2.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11423.972 E(kin)=1499.651 temperature=104.748 | | Etotal =-12923.623 grad(E)=13.565 E(BOND)=598.975 E(ANGL)=450.173 | | E(DIHE)=673.398 E(IMPR)=117.791 E(VDW )=761.889 E(ELEC)=-15975.424 | | E(HARM)=433.908 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=13.336 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11404.680 E(kin)=1443.590 temperature=100.832 | | Etotal =-12848.270 grad(E)=14.457 E(BOND)=633.410 E(ANGL)=504.989 | | E(DIHE)=674.759 E(IMPR)=119.375 E(VDW )=803.715 E(ELEC)=-16030.760 | | E(HARM)=428.099 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=15.099 | | 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)=22.498 E(kin)=82.925 temperature=5.792 | | Etotal =80.849 grad(E)=1.284 E(BOND)=58.527 E(ANGL)=38.830 | | E(DIHE)=1.446 E(IMPR)=1.328 E(VDW )=38.597 E(ELEC)=42.234 | | E(HARM)=8.302 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=1.767 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11451.528 E(kin)=1376.058 temperature=96.115 | | Etotal =-12827.586 grad(E)=14.333 E(BOND)=629.571 E(ANGL)=500.480 | | E(DIHE)=677.882 E(IMPR)=115.650 E(VDW )=778.776 E(ELEC)=-15967.352 | | E(HARM)=419.948 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=14.344 | | 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 150 steps ----------------------- | E(kin)+E(total)=299.976 E(kin)=158.731 temperature=11.087 | | Etotal =222.142 grad(E)=1.886 E(BOND)=72.387 E(ANGL)=62.824 | | E(DIHE)=2.754 E(IMPR)=7.664 E(VDW )=41.616 E(ELEC)=90.428 | | E(HARM)=106.831 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=2.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11480.018 E(kin)=1365.489 temperature=95.377 | | Etotal =-12845.508 grad(E)=14.976 E(BOND)=644.098 E(ANGL)=512.195 | | E(DIHE)=678.760 E(IMPR)=115.054 E(VDW )=759.217 E(ELEC)=-16013.810 | | E(HARM)=441.932 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=13.572 | | 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)=-11466.781 E(kin)=1439.648 temperature=100.557 | | Etotal =-12906.429 grad(E)=14.353 E(BOND)=612.957 E(ANGL)=491.305 | | E(DIHE)=678.360 E(IMPR)=117.074 E(VDW )=743.264 E(ELEC)=-15991.985 | | E(HARM)=425.914 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=13.860 | | 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)=14.992 E(kin)=58.007 temperature=4.052 | | Etotal =54.225 grad(E)=0.807 E(BOND)=50.027 E(ANGL)=26.312 | | E(DIHE)=2.568 E(IMPR)=2.397 E(VDW )=8.389 E(ELEC)=25.534 | | E(HARM)=9.111 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=0.605 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11455.341 E(kin)=1391.956 temperature=97.226 | | Etotal =-12847.297 grad(E)=14.338 E(BOND)=625.417 E(ANGL)=498.186 | | E(DIHE)=678.001 E(IMPR)=116.006 E(VDW )=769.898 E(ELEC)=-15973.510 | | E(HARM)=421.440 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=14.223 | | 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 200 steps ----------------------- | E(kin)+E(total)=259.979 E(kin)=143.164 temperature=10.000 | | Etotal =197.258 grad(E)=1.683 E(BOND)=67.877 E(ANGL)=56.116 | | E(DIHE)=2.716 E(IMPR)=6.773 E(VDW )=39.408 E(ELEC)=80.060 | | E(HARM)=92.666 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=1.927 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81105 17.29974 18.32162 velocity [A/ps] : -0.02620 0.01052 0.01676 ang. mom. [amu A/ps] : -6389.56220 60570.37802 6897.85512 kin. ener. [Kcal/mol] : 0.30940 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81105 17.29974 18.32162 velocity [A/ps] : 0.03318 0.00479 0.01972 ang. mom. [amu A/ps] : 14673.27066 81989.25031-128982.57055 kin. ener. [Kcal/mol] : 0.43423 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81105 17.29974 18.32162 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)=-10396.857 E(kin)=2890.583 temperature=201.903 | | Etotal =-13287.439 grad(E)=14.696 E(BOND)=644.098 E(ANGL)=512.195 | | E(DIHE)=678.760 E(IMPR)=115.054 E(VDW )=759.217 E(ELEC)=-16013.810 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=13.572 | | 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 465571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8557.793 E(kin)=2707.878 temperature=189.141 | | Etotal =-11265.671 grad(E)=23.823 E(BOND)=1225.217 E(ANGL)=868.795 | | E(DIHE)=678.919 E(IMPR)=133.481 E(VDW )=685.653 E(ELEC)=-15726.622 | | E(HARM)=847.535 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=17.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9278.815 E(kin)=2563.365 temperature=179.047 | | Etotal =-11842.181 grad(E)=21.597 E(BOND)=1026.960 E(ANGL)=790.455 | | E(DIHE)=678.412 E(IMPR)=123.299 E(VDW )=762.478 E(ELEC)=-15904.366 | | E(HARM)=660.346 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=15.028 | | 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 50 steps ----------------------- | E(kin)+E(total)=597.764 E(kin)=175.632 temperature=12.268 | | Etotal =499.794 grad(E)=1.874 E(BOND)=101.035 E(ANGL)=83.073 | | E(DIHE)=2.043 E(IMPR)=6.706 E(VDW )=44.890 E(ELEC)=121.639 | | E(HARM)=285.112 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=2.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8580.533 E(kin)=2857.588 temperature=199.598 | | Etotal =-11438.121 grad(E)=24.183 E(BOND)=1157.220 E(ANGL)=929.884 | | E(DIHE)=674.627 E(IMPR)=129.097 E(VDW )=825.557 E(ELEC)=-15919.517 | | E(HARM)=740.940 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=18.601 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8531.229 E(kin)=2872.612 temperature=200.647 | | Etotal =-11403.841 grad(E)=23.155 E(BOND)=1120.235 E(ANGL)=888.668 | | E(DIHE)=678.508 E(IMPR)=132.933 E(VDW )=769.757 E(ELEC)=-15820.550 | | E(HARM)=803.126 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=17.961 | | 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)=21.103 E(kin)=95.036 temperature=6.638 | | Etotal =96.412 grad(E)=1.048 E(BOND)=63.746 E(ANGL)=56.387 | | E(DIHE)=2.961 E(IMPR)=2.088 E(VDW )=49.200 E(ELEC)=60.845 | | E(HARM)=25.181 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.860 | | 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)=-8905.022 E(kin)=2717.989 temperature=189.847 | | Etotal =-11623.011 grad(E)=22.376 E(BOND)=1073.597 E(ANGL)=839.562 | | E(DIHE)=678.460 E(IMPR)=128.116 E(VDW )=766.118 E(ELEC)=-15862.458 | | E(HARM)=731.736 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=16.494 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=564.451 E(kin)=209.398 temperature=14.626 | | Etotal =421.402 grad(E)=1.706 E(BOND)=96.493 E(ANGL)=86.323 | | E(DIHE)=2.544 E(IMPR)=6.919 E(VDW )=47.235 E(ELEC)=104.907 | | E(HARM)=214.611 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=3.187 | | 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 466295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8571.399 E(kin)=2883.917 temperature=201.437 | | Etotal =-11455.316 grad(E)=22.963 E(BOND)=1110.665 E(ANGL)=854.706 | | E(DIHE)=679.200 E(IMPR)=125.381 E(VDW )=720.230 E(ELEC)=-15737.562 | | E(HARM)=770.655 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=17.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8594.581 E(kin)=2861.469 temperature=199.869 | | Etotal =-11456.050 grad(E)=22.971 E(BOND)=1111.437 E(ANGL)=874.939 | | E(DIHE)=678.261 E(IMPR)=122.521 E(VDW )=793.752 E(ELEC)=-15813.243 | | E(HARM)=753.524 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=17.558 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.536 E(kin)=71.563 temperature=4.999 | | Etotal =70.852 grad(E)=0.806 E(BOND)=58.712 E(ANGL)=41.609 | | E(DIHE)=1.262 E(IMPR)=2.474 E(VDW )=31.598 E(ELEC)=39.002 | | E(HARM)=17.929 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=2.177 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8801.542 E(kin)=2765.816 temperature=193.188 | | Etotal =-11567.357 grad(E)=22.574 E(BOND)=1086.211 E(ANGL)=851.354 | | E(DIHE)=678.394 E(IMPR)=126.251 E(VDW )=775.329 E(ELEC)=-15846.053 | | E(HARM)=738.999 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=16.849 | | 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 150 steps ----------------------- | E(kin)+E(total)=483.603 E(kin)=188.451 temperature=13.163 | | Etotal =355.323 grad(E)=1.495 E(BOND)=87.604 E(ANGL)=76.309 | | E(DIHE)=2.203 E(IMPR)=6.396 E(VDW )=44.609 E(ELEC)=91.555 | | E(HARM)=175.835 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=2.933 | | 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 465827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8650.254 E(kin)=2938.019 temperature=205.216 | | Etotal =-11588.273 grad(E)=22.342 E(BOND)=1037.886 E(ANGL)=832.058 | | E(DIHE)=682.153 E(IMPR)=131.341 E(VDW )=841.826 E(ELEC)=-15851.379 | | E(HARM)=714.412 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=18.044 | | 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)=-8624.219 E(kin)=2877.898 temperature=201.017 | | Etotal =-11502.117 grad(E)=22.907 E(BOND)=1099.957 E(ANGL)=872.403 | | E(DIHE)=679.386 E(IMPR)=129.567 E(VDW )=780.028 E(ELEC)=-15833.112 | | E(HARM)=745.410 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=18.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.717 E(kin)=50.327 temperature=3.515 | | Etotal =49.169 grad(E)=0.449 E(BOND)=46.730 E(ANGL)=26.738 | | E(DIHE)=2.559 E(IMPR)=1.192 E(VDW )=47.626 E(ELEC)=58.942 | | E(HARM)=16.347 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=1.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8757.211 E(kin)=2793.836 temperature=195.145 | | Etotal =-11551.047 grad(E)=22.657 E(BOND)=1089.647 E(ANGL)=856.616 | | E(DIHE)=678.642 E(IMPR)=127.080 E(VDW )=776.504 E(ELEC)=-15842.818 | | E(HARM)=740.602 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=17.384 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=425.931 E(kin)=172.116 temperature=12.022 | | Etotal =309.989 grad(E)=1.322 E(BOND)=79.606 E(ANGL)=68.037 | | E(DIHE)=2.337 E(IMPR)=5.753 E(VDW )=45.428 E(ELEC)=84.774 | | E(HARM)=152.522 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=2.759 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81353 17.30178 18.31848 velocity [A/ps] : -0.00800 0.02002 0.02536 ang. mom. [amu A/ps] : 33145.79472-237524.74462 6526.11287 kin. ener. [Kcal/mol] : 0.31797 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81353 17.30178 18.31848 velocity [A/ps] : -0.00354 0.00729 -0.03314 ang. mom. [amu A/ps] : -32860.45348-154945.89016 132266.58428 kin. ener. [Kcal/mol] : 0.33403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81353 17.30178 18.31848 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)=-7904.436 E(kin)=4398.249 temperature=307.211 | | Etotal =-12302.685 grad(E)=21.885 E(BOND)=1037.886 E(ANGL)=832.058 | | E(DIHE)=682.153 E(IMPR)=131.341 E(VDW )=841.826 E(ELEC)=-15851.379 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=18.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5608.139 E(kin)=4112.374 temperature=287.243 | | Etotal =-9720.513 grad(E)=29.863 E(BOND)=1693.520 E(ANGL)=1250.735 | | E(DIHE)=679.476 E(IMPR)=157.526 E(VDW )=676.445 E(ELEC)=-15415.897 | | E(HARM)=1207.589 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=23.675 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6571.742 E(kin)=3916.796 temperature=273.582 | | Etotal =-10488.538 grad(E)=27.639 E(BOND)=1474.013 E(ANGL)=1144.615 | | E(DIHE)=677.171 E(IMPR)=148.764 E(VDW )=811.207 E(ELEC)=-15703.575 | | E(HARM)=932.640 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=19.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=757.518 E(kin)=196.572 temperature=13.730 | | Etotal =663.381 grad(E)=1.658 E(BOND)=120.315 E(ANGL)=98.588 | | E(DIHE)=2.361 E(IMPR)=8.181 E(VDW )=87.408 E(ELEC)=178.288 | | E(HARM)=396.712 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=1.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5646.643 E(kin)=4315.037 temperature=301.399 | | Etotal =-9961.680 grad(E)=29.834 E(BOND)=1610.630 E(ANGL)=1255.479 | | E(DIHE)=681.185 E(IMPR)=151.549 E(VDW )=906.653 E(ELEC)=-15692.699 | | E(HARM)=1092.905 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=24.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5596.197 E(kin)=4307.052 temperature=300.841 | | Etotal =-9903.248 grad(E)=29.331 E(BOND)=1615.598 E(ANGL)=1238.986 | | E(DIHE)=677.320 E(IMPR)=154.608 E(VDW )=779.829 E(ELEC)=-15504.077 | | E(HARM)=1104.025 E(CDIH)=7.952 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.509 E(kin)=87.269 temperature=6.096 | | Etotal =89.643 grad(E)=0.721 E(BOND)=75.975 E(ANGL)=53.579 | | E(DIHE)=3.359 E(IMPR)=2.697 E(VDW )=70.125 E(ELEC)=84.176 | | E(HARM)=28.710 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6083.969 E(kin)=4111.924 temperature=287.211 | | Etotal =-10195.893 grad(E)=28.485 E(BOND)=1544.806 E(ANGL)=1191.801 | | E(DIHE)=677.245 E(IMPR)=151.686 E(VDW )=795.518 E(ELEC)=-15603.826 | | E(HARM)=1018.333 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=21.212 | | 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 100 steps ----------------------- | E(kin)+E(total)=724.649 E(kin)=247.393 temperature=17.280 | | Etotal =556.503 grad(E)=1.533 E(BOND)=123.026 E(ANGL)=92.313 | | E(DIHE)=2.904 E(IMPR)=6.756 E(VDW )=80.778 E(ELEC)=171.423 | | E(HARM)=294.016 E(CDIH)=2.286 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 | ------------------------------------------------------------------------------- NBONDS: found 466015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5678.190 E(kin)=4253.396 temperature=297.093 | | Etotal =-9931.587 grad(E)=29.282 E(BOND)=1638.061 E(ANGL)=1225.199 | | E(DIHE)=691.228 E(IMPR)=149.087 E(VDW )=758.300 E(ELEC)=-15501.471 | | E(HARM)=1076.979 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=26.757 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5695.883 E(kin)=4298.026 temperature=300.210 | | Etotal =-9993.908 grad(E)=29.129 E(BOND)=1593.860 E(ANGL)=1211.923 | | E(DIHE)=685.825 E(IMPR)=144.516 E(VDW )=825.826 E(ELEC)=-15564.870 | | E(HARM)=1076.907 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=22.524 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.243 E(kin)=77.873 temperature=5.439 | | Etotal =76.760 grad(E)=0.679 E(BOND)=57.123 E(ANGL)=36.880 | | E(DIHE)=2.974 E(IMPR)=4.968 E(VDW )=62.723 E(ELEC)=69.743 | | E(HARM)=12.118 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=3.789 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5954.607 E(kin)=4173.958 temperature=291.544 | | Etotal =-10128.565 grad(E)=28.700 E(BOND)=1561.157 E(ANGL)=1198.508 | | E(DIHE)=680.105 E(IMPR)=149.296 E(VDW )=805.621 E(ELEC)=-15590.841 | | E(HARM)=1037.857 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=21.649 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=619.421 E(kin)=224.766 temperature=15.700 | | Etotal =466.362 grad(E)=1.346 E(BOND)=108.226 E(ANGL)=78.895 | | E(DIHE)=4.993 E(IMPR)=7.077 E(VDW )=76.587 E(ELEC)=146.797 | | E(HARM)=241.747 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=3.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5731.283 E(kin)=4412.282 temperature=308.191 | | Etotal =-10143.565 grad(E)=28.349 E(BOND)=1527.255 E(ANGL)=1184.019 | | E(DIHE)=693.113 E(IMPR)=151.313 E(VDW )=828.994 E(ELEC)=-15582.055 | | E(HARM)=1028.965 E(CDIH)=5.748 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5689.920 E(kin)=4307.996 temperature=300.907 | | Etotal =-9997.916 grad(E)=29.097 E(BOND)=1591.621 E(ANGL)=1218.853 | | E(DIHE)=694.783 E(IMPR)=148.683 E(VDW )=793.304 E(ELEC)=-15559.315 | | E(HARM)=1082.903 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=22.647 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.747 E(kin)=62.343 temperature=4.355 | | Etotal =64.345 grad(E)=0.531 E(BOND)=65.034 E(ANGL)=28.048 | | E(DIHE)=3.668 E(IMPR)=2.653 E(VDW )=26.243 E(ELEC)=47.260 | | E(HARM)=15.361 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=3.314 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5888.435 E(kin)=4207.467 temperature=293.885 | | Etotal =-10095.903 grad(E)=28.799 E(BOND)=1568.773 E(ANGL)=1203.594 | | E(DIHE)=683.775 E(IMPR)=149.143 E(VDW )=802.541 E(ELEC)=-15582.959 | | E(HARM)=1049.119 E(CDIH)=8.213 E(NCS )=0.000 E(NOE )=21.899 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=548.579 E(kin)=205.500 temperature=14.354 | | Etotal =409.092 grad(E)=1.208 E(BOND)=100.080 E(ANGL)=70.304 | | E(DIHE)=7.903 E(IMPR)=6.276 E(VDW )=67.822 E(ELEC)=130.026 | | E(HARM)=210.406 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81087 17.30619 18.31245 velocity [A/ps] : 0.04840 -0.00142 -0.04436 ang. mom. [amu A/ps] : 448.79459-153189.06870 -33821.20340 kin. ener. [Kcal/mol] : 1.23736 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81087 17.30619 18.31245 velocity [A/ps] : 0.03757 0.01484 0.03117 ang. mom. [amu A/ps] : 233674.85661 -78339.97362 -49535.45969 kin. ener. [Kcal/mol] : 0.74701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81087 17.30619 18.31245 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)=-5566.734 E(kin)=5605.796 temperature=391.556 | | Etotal =-11172.530 grad(E)=27.899 E(BOND)=1527.255 E(ANGL)=1184.019 | | E(DIHE)=693.113 E(IMPR)=151.313 E(VDW )=828.994 E(ELEC)=-15582.055 | | E(HARM)=0.000 E(CDIH)=5.748 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 | ------------------------------------------------------------------------------- NBONDS: found 466384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2650.625 E(kin)=5631.174 temperature=393.329 | | Etotal =-8281.799 grad(E)=33.832 E(BOND)=2134.786 E(ANGL)=1534.849 | | E(DIHE)=698.695 E(IMPR)=177.344 E(VDW )=674.148 E(ELEC)=-15121.972 | | E(HARM)=1583.436 E(CDIH)=5.353 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3906.851 E(kin)=5249.825 temperature=366.692 | | Etotal =-9156.676 grad(E)=32.297 E(BOND)=1919.261 E(ANGL)=1436.373 | | E(DIHE)=695.593 E(IMPR)=155.225 E(VDW )=790.573 E(ELEC)=-15402.686 | | E(HARM)=1214.998 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=26.398 | | 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)=962.697 E(kin)=212.419 temperature=14.837 | | Etotal =855.863 grad(E)=1.571 E(BOND)=147.869 E(ANGL)=118.719 | | E(DIHE)=2.004 E(IMPR)=13.767 E(VDW )=95.076 E(ELEC)=180.749 | | E(HARM)=539.031 E(CDIH)=2.007 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 466597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2643.303 E(kin)=5721.580 temperature=399.643 | | Etotal =-8364.883 grad(E)=35.052 E(BOND)=2152.711 E(ANGL)=1631.275 | | E(DIHE)=686.305 E(IMPR)=164.307 E(VDW )=898.415 E(ELEC)=-15342.483 | | E(HARM)=1403.073 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=32.214 | | 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)=-2638.408 E(kin)=5730.706 temperature=400.281 | | Etotal =-8369.114 grad(E)=34.244 E(BOND)=2118.198 E(ANGL)=1565.326 | | E(DIHE)=690.177 E(IMPR)=174.225 E(VDW )=763.836 E(ELEC)=-15132.964 | | E(HARM)=1415.950 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=27.851 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.296 E(kin)=91.946 temperature=6.422 | | Etotal =94.303 grad(E)=0.823 E(BOND)=74.766 E(ANGL)=59.987 | | E(DIHE)=3.654 E(IMPR)=5.490 E(VDW )=69.936 E(ELEC)=91.666 | | E(HARM)=58.581 E(CDIH)=2.001 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)=-3272.629 E(kin)=5490.266 temperature=383.486 | | Etotal =-8762.895 grad(E)=33.270 E(BOND)=2018.730 E(ANGL)=1500.850 | | E(DIHE)=692.885 E(IMPR)=164.725 E(VDW )=777.204 E(ELEC)=-15267.825 | | E(HARM)=1315.474 E(CDIH)=7.937 E(NCS )=0.000 E(NOE )=27.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=930.564 E(kin)=290.860 temperature=20.316 | | Etotal =725.093 grad(E)=1.588 E(BOND)=153.693 E(ANGL)=114.033 | | E(DIHE)=4.002 E(IMPR)=14.145 E(VDW )=84.522 E(ELEC)=196.784 | | E(HARM)=396.344 E(CDIH)=2.034 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 466553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2856.602 E(kin)=5678.970 temperature=396.667 | | Etotal =-8535.571 grad(E)=33.861 E(BOND)=2009.337 E(ANGL)=1584.995 | | E(DIHE)=679.645 E(IMPR)=165.011 E(VDW )=750.624 E(ELEC)=-15161.775 | | E(HARM)=1402.311 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=23.664 | | 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)=-2805.246 E(kin)=5758.806 temperature=402.243 | | Etotal =-8564.052 grad(E)=34.002 E(BOND)=2085.647 E(ANGL)=1550.604 | | E(DIHE)=677.810 E(IMPR)=161.118 E(VDW )=827.888 E(ELEC)=-15258.514 | | E(HARM)=1362.578 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=19.309 | | 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)=74.980 E(kin)=83.259 temperature=5.816 | | Etotal =92.025 grad(E)=0.753 E(BOND)=58.017 E(ANGL)=61.418 | | E(DIHE)=2.641 E(IMPR)=3.142 E(VDW )=54.391 E(ELEC)=41.619 | | E(HARM)=23.447 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=4.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3116.835 E(kin)=5579.779 temperature=389.739 | | Etotal =-8696.614 grad(E)=33.514 E(BOND)=2041.036 E(ANGL)=1517.435 | | E(DIHE)=687.860 E(IMPR)=163.522 E(VDW )=794.099 E(ELEC)=-15264.721 | | E(HARM)=1331.176 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=24.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=792.286 E(kin)=273.378 temperature=19.095 | | Etotal =601.761 grad(E)=1.410 E(BOND)=133.659 E(ANGL)=102.355 | | E(DIHE)=7.969 E(IMPR)=11.814 E(VDW )=79.496 E(ELEC)=162.519 | | E(HARM)=324.657 E(CDIH)=2.442 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 | ------------------------------------------------------------------------------- NBONDS: found 466992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2870.605 E(kin)=5874.087 temperature=410.296 | | Etotal =-8744.692 grad(E)=32.695 E(BOND)=2018.795 E(ANGL)=1435.571 | | E(DIHE)=704.771 E(IMPR)=166.917 E(VDW )=788.208 E(ELEC)=-15201.232 | | E(HARM)=1310.504 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=25.932 | | 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)=-2813.120 E(kin)=5733.249 temperature=400.458 | | Etotal =-8546.369 grad(E)=33.960 E(BOND)=2084.031 E(ANGL)=1547.059 | | E(DIHE)=692.739 E(IMPR)=166.370 E(VDW )=757.045 E(ELEC)=-15213.283 | | E(HARM)=1384.516 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=27.452 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.977 E(kin)=71.998 temperature=5.029 | | Etotal =77.869 grad(E)=0.662 E(BOND)=52.475 E(ANGL)=65.382 | | E(DIHE)=7.283 E(IMPR)=6.978 E(VDW )=33.872 E(ELEC)=56.518 | | E(HARM)=36.765 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=4.053 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3040.906 E(kin)=5618.147 temperature=392.419 | | Etotal =-8659.053 grad(E)=33.626 E(BOND)=2051.784 E(ANGL)=1524.841 | | E(DIHE)=689.080 E(IMPR)=164.234 E(VDW )=784.835 E(ELEC)=-15251.862 | | E(HARM)=1344.511 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=25.252 | | 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 200 steps ----------------------- | E(kin)+E(total)=698.709 E(kin)=248.523 temperature=17.359 | | Etotal =526.627 grad(E)=1.280 E(BOND)=120.140 E(ANGL)=95.345 | | E(DIHE)=8.084 E(IMPR)=10.880 E(VDW )=72.691 E(ELEC)=145.272 | | E(HARM)=282.706 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=5.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80720 17.30490 18.31473 velocity [A/ps] : 0.03866 -0.01396 -0.00870 ang. mom. [amu A/ps] : -56939.67591 133667.19943 43907.58291 kin. ener. [Kcal/mol] : 0.50661 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80720 17.30490 18.31473 velocity [A/ps] : -0.04054 0.02716 -0.00680 ang. mom. [amu A/ps] : 44018.69768 323360.18114 374434.88041 kin. ener. [Kcal/mol] : 0.69676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80720 17.30490 18.31473 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)=-2806.805 E(kin)=7248.391 temperature=506.289 | | Etotal =-10055.196 grad(E)=32.200 E(BOND)=2018.795 E(ANGL)=1435.571 | | E(DIHE)=704.771 E(IMPR)=166.917 E(VDW )=788.208 E(ELEC)=-15201.232 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=25.932 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=215.416 E(kin)=6901.801 temperature=482.080 | | Etotal =-6686.385 grad(E)=38.777 E(BOND)=2656.920 E(ANGL)=1983.076 | | E(DIHE)=695.718 E(IMPR)=195.063 E(VDW )=636.607 E(ELEC)=-14757.671 | | E(HARM)=1862.097 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=29.311 | | 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)=-1130.806 E(kin)=6657.726 temperature=465.032 | | Etotal =-7788.532 grad(E)=36.618 E(BOND)=2403.079 E(ANGL)=1747.643 | | E(DIHE)=699.625 E(IMPR)=180.489 E(VDW )=755.545 E(ELEC)=-15021.895 | | E(HARM)=1406.446 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=31.305 | | 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)=1022.629 E(kin)=244.913 temperature=17.107 | | Etotal =942.189 grad(E)=1.683 E(BOND)=156.537 E(ANGL)=133.929 | | E(DIHE)=3.866 E(IMPR)=8.891 E(VDW )=86.643 E(ELEC)=178.875 | | E(HARM)=616.614 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=4.997 | | 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 466993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=227.937 E(kin)=7082.540 temperature=494.704 | | Etotal =-6854.603 grad(E)=39.195 E(BOND)=2662.467 E(ANGL)=1990.196 | | E(DIHE)=689.852 E(IMPR)=188.622 E(VDW )=761.874 E(ELEC)=-14884.127 | | E(HARM)=1691.281 E(CDIH)=19.905 E(NCS )=0.000 E(NOE )=25.327 | | 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)=278.842 E(kin)=7163.225 temperature=500.340 | | Etotal =-6884.383 grad(E)=38.547 E(BOND)=2620.871 E(ANGL)=1914.909 | | E(DIHE)=686.315 E(IMPR)=191.659 E(VDW )=678.075 E(ELEC)=-14738.326 | | E(HARM)=1722.876 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=27.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.197 E(kin)=88.080 temperature=6.152 | | Etotal =92.129 grad(E)=0.625 E(BOND)=67.537 E(ANGL)=74.392 | | E(DIHE)=2.509 E(IMPR)=5.268 E(VDW )=38.689 E(ELEC)=61.166 | | E(HARM)=44.632 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=3.659 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-425.982 E(kin)=6910.476 temperature=482.686 | | Etotal =-7336.458 grad(E)=37.582 E(BOND)=2511.975 E(ANGL)=1831.276 | | E(DIHE)=692.970 E(IMPR)=186.074 E(VDW )=716.810 E(ELEC)=-14880.110 | | E(HARM)=1564.661 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=29.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1010.039 E(kin)=312.654 temperature=21.838 | | Etotal =807.759 grad(E)=1.594 E(BOND)=162.453 E(ANGL)=136.858 | | E(DIHE)=7.410 E(IMPR)=9.197 E(VDW )=77.475 E(ELEC)=194.863 | | E(HARM)=464.903 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=4.758 | | 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 466992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=131.817 E(kin)=7160.757 temperature=500.167 | | Etotal =-7028.939 grad(E)=38.496 E(BOND)=2539.380 E(ANGL)=1886.297 | | E(DIHE)=702.713 E(IMPR)=176.807 E(VDW )=716.594 E(ELEC)=-14835.207 | | E(HARM)=1735.987 E(CDIH)=19.008 E(NCS )=0.000 E(NOE )=29.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=149.445 E(kin)=7174.448 temperature=501.124 | | Etotal =-7025.004 grad(E)=38.244 E(BOND)=2590.770 E(ANGL)=1888.975 | | E(DIHE)=696.491 E(IMPR)=178.932 E(VDW )=793.103 E(ELEC)=-14888.467 | | E(HARM)=1674.491 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=28.384 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.055 E(kin)=72.269 temperature=5.048 | | Etotal =79.655 grad(E)=0.573 E(BOND)=52.376 E(ANGL)=58.859 | | E(DIHE)=6.604 E(IMPR)=5.566 E(VDW )=37.424 E(ELEC)=44.716 | | E(HARM)=35.161 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=1.931 | | 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)=-234.173 E(kin)=6998.467 temperature=488.832 | | Etotal =-7232.640 grad(E)=37.803 E(BOND)=2538.240 E(ANGL)=1850.509 | | E(DIHE)=694.143 E(IMPR)=183.693 E(VDW )=742.241 E(ELEC)=-14882.896 | | E(HARM)=1601.271 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=29.092 | | 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 150 steps ----------------------- | E(kin)+E(total)=868.621 E(kin)=287.044 temperature=20.050 | | Etotal =677.241 grad(E)=1.379 E(BOND)=141.025 E(ANGL)=119.922 | | E(DIHE)=7.342 E(IMPR)=8.835 E(VDW )=75.907 E(ELEC)=161.234 | | E(HARM)=383.643 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=4.072 | | 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 466846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=19.454 E(kin)=7283.298 temperature=508.727 | | Etotal =-7263.844 grad(E)=37.526 E(BOND)=2552.716 E(ANGL)=1815.355 | | E(DIHE)=699.593 E(IMPR)=175.506 E(VDW )=778.172 E(ELEC)=-14969.125 | | E(HARM)=1647.806 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=26.954 | | 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)=92.388 E(kin)=7179.171 temperature=501.454 | | Etotal =-7086.783 grad(E)=38.141 E(BOND)=2570.748 E(ANGL)=1876.574 | | E(DIHE)=702.841 E(IMPR)=176.313 E(VDW )=740.088 E(ELEC)=-14896.023 | | E(HARM)=1699.330 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=31.785 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.815 E(kin)=62.843 temperature=4.389 | | Etotal =72.721 grad(E)=0.490 E(BOND)=66.402 E(ANGL)=61.865 | | E(DIHE)=4.098 E(IMPR)=2.298 E(VDW )=37.514 E(ELEC)=85.285 | | E(HARM)=25.777 E(CDIH)=3.267 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-152.533 E(kin)=7043.643 temperature=491.987 | | Etotal =-7196.175 grad(E)=37.887 E(BOND)=2546.367 E(ANGL)=1857.025 | | E(DIHE)=696.318 E(IMPR)=181.848 E(VDW )=741.703 E(ELEC)=-14886.177 | | E(HARM)=1625.786 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=29.765 | | 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 200 steps ----------------------- | E(kin)+E(total)=765.532 E(kin)=262.498 temperature=18.335 | | Etotal =591.018 grad(E)=1.228 E(BOND)=127.344 E(ANGL)=108.950 | | E(DIHE)=7.668 E(IMPR)=8.371 E(VDW )=68.367 E(ELEC)=146.110 | | E(HARM)=335.195 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.03091 0.01211 0.05095 ang. mom. [amu A/ps] : -5168.79700 124174.59472-337253.36776 kin. ener. [Kcal/mol] : 1.06122 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.07146 0.00189 -0.01273 ang. mom. [amu A/ps] : -88758.90421-380705.67678-164464.73516 kin. ener. [Kcal/mol] : 1.51322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 467205 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)=-447.826 E(kin)=7064.637 temperature=493.454 | | Etotal =-7512.463 grad(E)=37.110 E(BOND)=2552.716 E(ANGL)=1815.355 | | E(DIHE)=2098.780 E(IMPR)=175.506 E(VDW )=778.172 E(ELEC)=-14969.125 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=26.954 | | 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 467059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-196.240 E(kin)=7214.110 temperature=503.894 | | Etotal =-7410.350 grad(E)=37.215 E(BOND)=2388.486 E(ANGL)=2026.249 | | E(DIHE)=1767.063 E(IMPR)=201.965 E(VDW )=496.734 E(ELEC)=-14351.004 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=42.935 | | 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)=-201.254 E(kin)=7130.541 temperature=498.057 | | Etotal =-7331.795 grad(E)=37.388 E(BOND)=2482.286 E(ANGL)=1978.483 | | E(DIHE)=1916.077 E(IMPR)=193.031 E(VDW )=716.198 E(ELEC)=-14673.524 | | E(HARM)=0.000 E(CDIH)=15.826 E(NCS )=0.000 E(NOE )=39.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.584 E(kin)=103.699 temperature=7.243 | | Etotal =140.952 grad(E)=0.442 E(BOND)=69.890 E(ANGL)=66.179 | | E(DIHE)=91.775 E(IMPR)=8.736 E(VDW )=118.983 E(ELEC)=183.461 | | E(HARM)=0.000 E(CDIH)=3.822 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 | ------------------------------------------------------------------------------- NBONDS: found 467150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-401.269 E(kin)=7146.636 temperature=499.181 | | Etotal =-7547.905 grad(E)=37.240 E(BOND)=2399.243 E(ANGL)=2123.983 | | E(DIHE)=1682.993 E(IMPR)=196.694 E(VDW )=415.779 E(ELEC)=-14426.602 | | E(HARM)=0.000 E(CDIH)=20.336 E(NCS )=0.000 E(NOE )=39.669 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-287.789 E(kin)=7183.181 temperature=501.734 | | Etotal =-7470.970 grad(E)=37.226 E(BOND)=2452.780 E(ANGL)=2038.088 | | E(DIHE)=1712.321 E(IMPR)=203.956 E(VDW )=449.074 E(ELEC)=-14383.339 | | E(HARM)=0.000 E(CDIH)=15.291 E(NCS )=0.000 E(NOE )=40.859 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.591 E(kin)=62.095 temperature=4.337 | | Etotal =86.245 grad(E)=0.332 E(BOND)=52.809 E(ANGL)=37.955 | | E(DIHE)=23.155 E(IMPR)=3.398 E(VDW )=33.027 E(ELEC)=63.213 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=7.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-244.521 E(kin)=7156.861 temperature=499.895 | | Etotal =-7401.382 grad(E)=37.307 E(BOND)=2467.533 E(ANGL)=2008.286 | | E(DIHE)=1814.199 E(IMPR)=198.494 E(VDW )=582.636 E(ELEC)=-14528.431 | | E(HARM)=0.000 E(CDIH)=15.559 E(NCS )=0.000 E(NOE )=40.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.978 E(kin)=89.428 temperature=6.246 | | Etotal =135.997 grad(E)=0.399 E(BOND)=63.674 E(ANGL)=61.630 | | E(DIHE)=121.895 E(IMPR)=8.589 E(VDW )=159.570 E(ELEC)=199.697 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-562.196 E(kin)=7301.416 temperature=509.992 | | Etotal =-7863.612 grad(E)=36.466 E(BOND)=2295.300 E(ANGL)=2146.278 | | E(DIHE)=1650.258 E(IMPR)=236.894 E(VDW )=494.540 E(ELEC)=-14736.821 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=33.534 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-541.967 E(kin)=7181.781 temperature=501.636 | | Etotal =-7723.747 grad(E)=36.806 E(BOND)=2410.594 E(ANGL)=2114.446 | | E(DIHE)=1662.566 E(IMPR)=215.318 E(VDW )=432.233 E(ELEC)=-14620.600 | | E(HARM)=0.000 E(CDIH)=20.491 E(NCS )=0.000 E(NOE )=41.205 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.663 E(kin)=67.147 temperature=4.690 | | Etotal =76.794 grad(E)=0.445 E(BOND)=56.697 E(ANGL)=49.655 | | E(DIHE)=14.414 E(IMPR)=18.699 E(VDW )=39.739 E(ELEC)=105.616 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=4.767 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-343.670 E(kin)=7165.167 temperature=500.476 | | Etotal =-7508.837 grad(E)=37.140 E(BOND)=2448.553 E(ANGL)=2043.673 | | E(DIHE)=1763.655 E(IMPR)=204.102 E(VDW )=532.501 E(ELEC)=-14559.154 | | E(HARM)=0.000 E(CDIH)=17.203 E(NCS )=0.000 E(NOE )=40.630 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.817 E(kin)=83.501 temperature=5.832 | | Etotal =193.363 grad(E)=0.478 E(BOND)=67.044 E(ANGL)=76.541 | | E(DIHE)=122.818 E(IMPR)=15.121 E(VDW )=150.095 E(ELEC)=179.421 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-814.491 E(kin)=7180.981 temperature=501.580 | | Etotal =-7995.471 grad(E)=36.331 E(BOND)=2390.398 E(ANGL)=2058.443 | | E(DIHE)=1598.821 E(IMPR)=241.258 E(VDW )=656.131 E(ELEC)=-15001.560 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=50.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-712.428 E(kin)=7187.481 temperature=502.034 | | Etotal =-7899.909 grad(E)=36.584 E(BOND)=2402.626 E(ANGL)=2088.856 | | E(DIHE)=1629.714 E(IMPR)=238.097 E(VDW )=573.632 E(ELEC)=-14890.157 | | E(HARM)=0.000 E(CDIH)=16.468 E(NCS )=0.000 E(NOE )=40.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.420 E(kin)=52.729 temperature=3.683 | | Etotal =79.236 grad(E)=0.352 E(BOND)=54.647 E(ANGL)=41.766 | | E(DIHE)=12.104 E(IMPR)=4.552 E(VDW )=60.260 E(ELEC)=98.631 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=5.658 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-435.859 E(kin)=7170.746 temperature=500.865 | | Etotal =-7606.605 grad(E)=37.001 E(BOND)=2437.071 E(ANGL)=2054.968 | | E(DIHE)=1730.169 E(IMPR)=212.601 E(VDW )=542.784 E(ELEC)=-14641.905 | | E(HARM)=0.000 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=40.687 | | 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 200 steps ----------------------- | E(kin)+E(total)=220.698 E(kin)=77.574 temperature=5.418 | | Etotal =241.427 grad(E)=0.510 E(BOND)=67.181 E(ANGL)=72.200 | | E(DIHE)=121.300 E(IMPR)=19.833 E(VDW )=134.616 E(ELEC)=217.069 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=5.617 | | 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 478304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1063.498 E(kin)=7230.934 temperature=505.069 | | Etotal =-8294.432 grad(E)=35.781 E(BOND)=2275.509 E(ANGL)=2039.338 | | E(DIHE)=1576.769 E(IMPR)=230.673 E(VDW )=462.491 E(ELEC)=-14928.417 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=39.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-928.336 E(kin)=7188.887 temperature=502.132 | | Etotal =-8117.223 grad(E)=36.265 E(BOND)=2357.044 E(ANGL)=2077.698 | | E(DIHE)=1586.319 E(IMPR)=245.458 E(VDW )=562.798 E(ELEC)=-15006.066 | | E(HARM)=0.000 E(CDIH)=17.042 E(NCS )=0.000 E(NOE )=42.483 | | 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 50 steps ----------------------- | E(kin)+E(total)=69.042 E(kin)=53.378 temperature=3.728 | | Etotal =92.407 grad(E)=0.408 E(BOND)=52.212 E(ANGL)=38.413 | | E(DIHE)=12.476 E(IMPR)=7.392 E(VDW )=60.733 E(ELEC)=44.633 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=6.804 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-534.355 E(kin)=7174.374 temperature=501.119 | | Etotal =-7708.729 grad(E)=36.854 E(BOND)=2421.066 E(ANGL)=2059.514 | | E(DIHE)=1701.399 E(IMPR)=219.172 E(VDW )=546.787 E(ELEC)=-14714.737 | | E(HARM)=0.000 E(CDIH)=17.024 E(NCS )=0.000 E(NOE )=41.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=280.579 E(kin)=73.734 temperature=5.150 | | Etotal =300.091 grad(E)=0.573 E(BOND)=71.976 E(ANGL)=67.439 | | E(DIHE)=122.935 E(IMPR)=22.324 E(VDW )=123.689 E(ELEC)=243.540 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=5.918 | | 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 483749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1173.359 E(kin)=7108.036 temperature=496.485 | | Etotal =-8281.396 grad(E)=35.831 E(BOND)=2366.567 E(ANGL)=2027.285 | | E(DIHE)=1551.992 E(IMPR)=245.785 E(VDW )=524.748 E(ELEC)=-15048.929 | | E(HARM)=0.000 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=34.902 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1106.297 E(kin)=7168.906 temperature=500.737 | | Etotal =-8275.203 grad(E)=36.086 E(BOND)=2328.748 E(ANGL)=2069.863 | | E(DIHE)=1547.943 E(IMPR)=225.853 E(VDW )=479.177 E(ELEC)=-14981.554 | | E(HARM)=0.000 E(CDIH)=19.813 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.209 E(kin)=46.888 temperature=3.275 | | Etotal =57.461 grad(E)=0.268 E(BOND)=46.874 E(ANGL)=41.801 | | E(DIHE)=10.695 E(IMPR)=10.110 E(VDW )=22.076 E(ELEC)=46.749 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=4.533 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-629.678 E(kin)=7173.463 temperature=501.055 | | Etotal =-7803.141 grad(E)=36.726 E(BOND)=2405.680 E(ANGL)=2061.239 | | E(DIHE)=1675.823 E(IMPR)=220.286 E(VDW )=535.519 E(ELEC)=-14759.207 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=40.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=333.515 E(kin)=70.008 temperature=4.890 | | Etotal =346.647 grad(E)=0.606 E(BOND)=76.596 E(ANGL)=64.001 | | E(DIHE)=126.031 E(IMPR)=20.941 E(VDW )=116.040 E(ELEC)=244.291 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=6.145 | | 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 490768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1197.273 E(kin)=7103.441 temperature=496.164 | | Etotal =-8300.714 grad(E)=36.216 E(BOND)=2329.585 E(ANGL)=2081.314 | | E(DIHE)=1515.169 E(IMPR)=234.153 E(VDW )=515.272 E(ELEC)=-15033.127 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=36.569 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1172.852 E(kin)=7162.523 temperature=500.291 | | Etotal =-8335.375 grad(E)=35.963 E(BOND)=2320.142 E(ANGL)=2056.861 | | E(DIHE)=1532.691 E(IMPR)=239.764 E(VDW )=534.790 E(ELEC)=-15080.251 | | E(HARM)=0.000 E(CDIH)=19.427 E(NCS )=0.000 E(NOE )=41.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.649 E(kin)=35.049 temperature=2.448 | | Etotal =38.444 grad(E)=0.218 E(BOND)=39.467 E(ANGL)=25.464 | | E(DIHE)=13.009 E(IMPR)=4.852 E(VDW )=15.152 E(ELEC)=23.050 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=7.823 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-707.275 E(kin)=7171.900 temperature=500.946 | | Etotal =-7879.174 grad(E)=36.617 E(BOND)=2393.460 E(ANGL)=2060.614 | | E(DIHE)=1655.376 E(IMPR)=223.068 E(VDW )=535.414 E(ELEC)=-14805.070 | | E(HARM)=0.000 E(CDIH)=17.765 E(NCS )=0.000 E(NOE )=40.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=362.662 E(kin)=66.266 temperature=4.629 | | Etotal =371.343 grad(E)=0.627 E(BOND)=78.405 E(ANGL)=60.049 | | E(DIHE)=127.073 E(IMPR)=20.632 E(VDW )=107.585 E(ELEC)=252.685 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=6.425 | | 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 498594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1353.300 E(kin)=7107.424 temperature=496.442 | | Etotal =-8460.724 grad(E)=35.863 E(BOND)=2343.487 E(ANGL)=2033.556 | | E(DIHE)=1552.478 E(IMPR)=241.809 E(VDW )=581.938 E(ELEC)=-15270.715 | | E(HARM)=0.000 E(CDIH)=14.407 E(NCS )=0.000 E(NOE )=42.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1280.925 E(kin)=7176.985 temperature=501.301 | | Etotal =-8457.909 grad(E)=35.841 E(BOND)=2299.113 E(ANGL)=2084.844 | | E(DIHE)=1530.588 E(IMPR)=236.483 E(VDW )=575.943 E(ELEC)=-15247.809 | | E(HARM)=0.000 E(CDIH)=23.532 E(NCS )=0.000 E(NOE )=39.397 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.366 E(kin)=31.930 temperature=2.230 | | Etotal =56.374 grad(E)=0.171 E(BOND)=30.227 E(ANGL)=35.416 | | E(DIHE)=19.020 E(IMPR)=5.146 E(VDW )=50.726 E(ELEC)=93.243 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=9.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-778.981 E(kin)=7172.535 temperature=500.990 | | Etotal =-7951.516 grad(E)=36.520 E(BOND)=2381.667 E(ANGL)=2063.642 | | E(DIHE)=1639.777 E(IMPR)=224.745 E(VDW )=540.481 E(ELEC)=-14860.413 | | E(HARM)=0.000 E(CDIH)=18.486 E(NCS )=0.000 E(NOE )=40.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=389.160 E(kin)=63.028 temperature=4.402 | | Etotal =397.101 grad(E)=0.643 E(BOND)=80.416 E(ANGL)=58.105 | | E(DIHE)=126.006 E(IMPR)=19.887 E(VDW )=103.097 E(ELEC)=279.990 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=6.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1503.444 E(kin)=7115.572 temperature=497.011 | | Etotal =-8619.016 grad(E)=35.517 E(BOND)=2282.862 E(ANGL)=2066.099 | | E(DIHE)=1522.921 E(IMPR)=252.746 E(VDW )=491.209 E(ELEC)=-15300.569 | | E(HARM)=0.000 E(CDIH)=31.552 E(NCS )=0.000 E(NOE )=34.164 | | 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)=-1474.104 E(kin)=7177.026 temperature=501.304 | | Etotal =-8651.130 grad(E)=35.551 E(BOND)=2275.420 E(ANGL)=2040.309 | | E(DIHE)=1535.447 E(IMPR)=247.283 E(VDW )=563.096 E(ELEC)=-15365.510 | | E(HARM)=0.000 E(CDIH)=18.114 E(NCS )=0.000 E(NOE )=34.711 | | 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)=72.353 E(kin)=46.796 temperature=3.269 | | Etotal =68.749 grad(E)=0.203 E(BOND)=33.238 E(ANGL)=21.768 | | E(DIHE)=7.739 E(IMPR)=6.393 E(VDW )=30.804 E(ELEC)=60.888 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=6.358 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-856.217 E(kin)=7173.034 temperature=501.025 | | Etotal =-8029.251 grad(E)=36.412 E(BOND)=2369.861 E(ANGL)=2061.050 | | E(DIHE)=1628.185 E(IMPR)=227.249 E(VDW )=542.993 E(ELEC)=-14916.534 | | E(HARM)=0.000 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=39.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=427.695 E(kin)=61.453 temperature=4.292 | | Etotal =434.781 grad(E)=0.682 E(BOND)=83.581 E(ANGL)=55.745 | | E(DIHE)=123.268 E(IMPR)=20.156 E(VDW )=97.999 E(ELEC)=308.696 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=7.101 | | 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 513143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1452.241 E(kin)=7182.690 temperature=501.699 | | Etotal =-8634.931 grad(E)=35.414 E(BOND)=2283.419 E(ANGL)=2033.499 | | E(DIHE)=1548.597 E(IMPR)=227.524 E(VDW )=545.373 E(ELEC)=-15330.274 | | E(HARM)=0.000 E(CDIH)=26.957 E(NCS )=0.000 E(NOE )=29.973 | | 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)=-1423.588 E(kin)=7153.722 temperature=499.676 | | Etotal =-8577.310 grad(E)=35.531 E(BOND)=2273.611 E(ANGL)=2033.191 | | E(DIHE)=1535.929 E(IMPR)=243.040 E(VDW )=492.315 E(ELEC)=-15212.539 | | E(HARM)=0.000 E(CDIH)=20.760 E(NCS )=0.000 E(NOE )=36.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.909 E(kin)=42.171 temperature=2.946 | | Etotal =49.240 grad(E)=0.250 E(BOND)=35.391 E(ANGL)=27.405 | | E(DIHE)=9.742 E(IMPR)=8.527 E(VDW )=30.224 E(ELEC)=47.995 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=3.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-912.954 E(kin)=7171.103 temperature=500.890 | | Etotal =-8084.057 grad(E)=36.324 E(BOND)=2360.236 E(ANGL)=2058.264 | | E(DIHE)=1618.960 E(IMPR)=228.828 E(VDW )=537.926 E(ELEC)=-14946.135 | | E(HARM)=0.000 E(CDIH)=18.676 E(NCS )=0.000 E(NOE )=39.188 | | 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 500 steps ----------------------- | E(kin)+E(total)=440.158 E(kin)=60.085 temperature=4.197 | | Etotal =444.305 grad(E)=0.703 E(BOND)=85.125 E(ANGL)=54.237 | | E(DIHE)=120.212 E(IMPR)=19.883 E(VDW )=94.689 E(ELEC)=306.399 | | E(HARM)=0.000 E(CDIH)=5.376 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 518902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1548.366 E(kin)=7121.926 temperature=497.455 | | Etotal =-8670.292 grad(E)=35.727 E(BOND)=2265.107 E(ANGL)=2126.392 | | E(DIHE)=1518.875 E(IMPR)=237.839 E(VDW )=342.232 E(ELEC)=-15218.854 | | E(HARM)=0.000 E(CDIH)=25.619 E(NCS )=0.000 E(NOE )=32.498 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1496.883 E(kin)=7169.646 temperature=500.788 | | Etotal =-8666.529 grad(E)=35.481 E(BOND)=2271.370 E(ANGL)=2051.582 | | E(DIHE)=1526.812 E(IMPR)=238.519 E(VDW )=411.094 E(ELEC)=-15219.435 | | E(HARM)=0.000 E(CDIH)=20.995 E(NCS )=0.000 E(NOE )=32.534 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.735 E(kin)=38.846 temperature=2.713 | | Etotal =64.900 grad(E)=0.275 E(BOND)=36.821 E(ANGL)=41.876 | | E(DIHE)=8.491 E(IMPR)=3.320 E(VDW )=76.996 E(ELEC)=48.146 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=2.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-966.038 E(kin)=7170.971 temperature=500.881 | | Etotal =-8137.009 grad(E)=36.247 E(BOND)=2352.158 E(ANGL)=2057.656 | | E(DIHE)=1610.582 E(IMPR)=229.709 E(VDW )=526.395 E(ELEC)=-14970.980 | | E(HARM)=0.000 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=38.583 | | 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 550 steps ----------------------- | E(kin)+E(total)=452.282 E(kin)=58.475 temperature=4.084 | | Etotal =455.942 grad(E)=0.718 E(BOND)=85.810 E(ANGL)=53.267 | | E(DIHE)=117.667 E(IMPR)=19.187 E(VDW )=100.096 E(ELEC)=302.868 | | E(HARM)=0.000 E(CDIH)=5.314 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 525430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1422.073 E(kin)=7141.624 temperature=498.831 | | Etotal =-8563.697 grad(E)=35.981 E(BOND)=2356.116 E(ANGL)=2088.970 | | E(DIHE)=1543.070 E(IMPR)=243.592 E(VDW )=371.362 E(ELEC)=-15204.556 | | E(HARM)=0.000 E(CDIH)=16.815 E(NCS )=0.000 E(NOE )=20.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1486.799 E(kin)=7144.088 temperature=499.003 | | Etotal =-8630.888 grad(E)=35.477 E(BOND)=2269.052 E(ANGL)=2078.690 | | E(DIHE)=1532.522 E(IMPR)=242.282 E(VDW )=350.221 E(ELEC)=-15158.246 | | E(HARM)=0.000 E(CDIH)=21.776 E(NCS )=0.000 E(NOE )=32.816 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.791 E(kin)=44.633 temperature=3.118 | | Etotal =72.134 grad(E)=0.245 E(BOND)=33.057 E(ANGL)=26.633 | | E(DIHE)=9.001 E(IMPR)=5.006 E(VDW )=16.844 E(ELEC)=55.291 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=4.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1009.435 E(kin)=7168.730 temperature=500.724 | | Etotal =-8178.166 grad(E)=36.183 E(BOND)=2345.232 E(ANGL)=2059.409 | | E(DIHE)=1604.077 E(IMPR)=230.757 E(VDW )=511.714 E(ELEC)=-14986.586 | | E(HARM)=0.000 E(CDIH)=19.128 E(NCS )=0.000 E(NOE )=38.102 | | 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 600 steps ----------------------- | E(kin)+E(total)=456.657 E(kin)=57.928 temperature=4.046 | | Etotal =457.849 grad(E)=0.723 E(BOND)=85.840 E(ANGL)=51.902 | | E(DIHE)=114.734 E(IMPR)=18.752 E(VDW )=107.605 E(ELEC)=294.989 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=6.930 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 531355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1625.935 E(kin)=7156.457 temperature=499.867 | | Etotal =-8782.392 grad(E)=35.606 E(BOND)=2310.690 E(ANGL)=1995.833 | | E(DIHE)=1488.968 E(IMPR)=264.787 E(VDW )=405.460 E(ELEC)=-15299.368 | | E(HARM)=0.000 E(CDIH)=18.681 E(NCS )=0.000 E(NOE )=32.557 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1521.757 E(kin)=7183.258 temperature=501.739 | | Etotal =-8705.014 grad(E)=35.469 E(BOND)=2271.712 E(ANGL)=2029.146 | | E(DIHE)=1519.637 E(IMPR)=241.000 E(VDW )=433.107 E(ELEC)=-15247.898 | | E(HARM)=0.000 E(CDIH)=20.245 E(NCS )=0.000 E(NOE )=28.035 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.070 E(kin)=38.553 temperature=2.693 | | Etotal =83.890 grad(E)=0.310 E(BOND)=28.559 E(ANGL)=44.892 | | E(DIHE)=14.602 E(IMPR)=9.110 E(VDW )=24.929 E(ELEC)=49.800 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=4.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1048.844 E(kin)=7169.848 temperature=500.803 | | Etotal =-8218.692 grad(E)=36.128 E(BOND)=2339.577 E(ANGL)=2057.081 | | E(DIHE)=1597.582 E(IMPR)=231.545 E(VDW )=505.667 E(ELEC)=-15006.687 | | E(HARM)=0.000 E(CDIH)=19.214 E(NCS )=0.000 E(NOE )=37.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=459.938 E(kin)=56.805 temperature=3.968 | | Etotal =462.332 grad(E)=0.725 E(BOND)=85.136 E(ANGL)=52.026 | | E(DIHE)=112.579 E(IMPR)=18.396 E(VDW )=105.711 E(ELEC)=292.172 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=7.264 | | 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 537575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1706.413 E(kin)=7148.681 temperature=499.324 | | Etotal =-8855.094 grad(E)=35.240 E(BOND)=2238.465 E(ANGL)=1987.585 | | E(DIHE)=1515.581 E(IMPR)=253.893 E(VDW )=379.309 E(ELEC)=-15280.773 | | E(HARM)=0.000 E(CDIH)=17.242 E(NCS )=0.000 E(NOE )=33.604 | | 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)=-1676.457 E(kin)=7167.254 temperature=500.621 | | Etotal =-8843.711 grad(E)=35.321 E(BOND)=2249.139 E(ANGL)=1998.404 | | E(DIHE)=1516.246 E(IMPR)=256.761 E(VDW )=393.948 E(ELEC)=-15302.617 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=28.788 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.291 E(kin)=60.399 temperature=4.219 | | Etotal =71.617 grad(E)=0.286 E(BOND)=37.618 E(ANGL)=28.287 | | E(DIHE)=8.875 E(IMPR)=9.491 E(VDW )=40.100 E(ELEC)=28.835 | | E(HARM)=0.000 E(CDIH)=4.760 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1093.674 E(kin)=7169.663 temperature=500.790 | | Etotal =-8263.337 grad(E)=36.071 E(BOND)=2333.117 E(ANGL)=2052.890 | | E(DIHE)=1591.772 E(IMPR)=233.346 E(VDW )=497.688 E(ELEC)=-15027.825 | | E(HARM)=0.000 E(CDIH)=18.957 E(NCS )=0.000 E(NOE )=36.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=471.945 E(kin)=57.073 temperature=3.986 | | Etotal =474.088 grad(E)=0.733 E(BOND)=85.872 E(ANGL)=52.904 | | E(DIHE)=110.513 E(IMPR)=19.049 E(VDW )=106.392 E(ELEC)=291.779 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=7.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1608.763 E(kin)=7209.120 temperature=503.546 | | Etotal =-8817.883 grad(E)=35.298 E(BOND)=2216.217 E(ANGL)=2049.019 | | E(DIHE)=1516.664 E(IMPR)=267.922 E(VDW )=345.352 E(ELEC)=-15267.504 | | E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=42.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1665.748 E(kin)=7147.893 temperature=499.269 | | Etotal =-8813.640 grad(E)=35.312 E(BOND)=2246.662 E(ANGL)=2020.359 | | E(DIHE)=1517.801 E(IMPR)=244.316 E(VDW )=405.959 E(ELEC)=-15301.473 | | E(HARM)=0.000 E(CDIH)=15.381 E(NCS )=0.000 E(NOE )=37.354 | | 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)=26.899 E(kin)=34.419 temperature=2.404 | | Etotal =41.938 grad(E)=0.159 E(BOND)=39.965 E(ANGL)=34.198 | | E(DIHE)=6.666 E(IMPR)=14.823 E(VDW )=22.115 E(ELEC)=24.914 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1131.812 E(kin)=7168.211 temperature=500.688 | | Etotal =-8300.024 grad(E)=36.020 E(BOND)=2327.353 E(ANGL)=2050.721 | | E(DIHE)=1586.841 E(IMPR)=234.078 E(VDW )=491.572 E(ELEC)=-15046.068 | | E(HARM)=0.000 E(CDIH)=18.719 E(NCS )=0.000 E(NOE )=36.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=477.802 E(kin)=56.113 temperature=3.919 | | Etotal =478.264 grad(E)=0.734 E(BOND)=86.336 E(ANGL)=52.498 | | E(DIHE)=108.362 E(IMPR)=18.995 E(VDW )=105.455 E(ELEC)=290.103 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=7.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1492.317 E(kin)=7099.100 temperature=495.861 | | Etotal =-8591.417 grad(E)=35.411 E(BOND)=2265.303 E(ANGL)=2088.474 | | E(DIHE)=1524.821 E(IMPR)=254.646 E(VDW )=359.071 E(ELEC)=-15132.592 | | E(HARM)=0.000 E(CDIH)=18.541 E(NCS )=0.000 E(NOE )=30.319 | | 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)=-1596.776 E(kin)=7140.998 temperature=498.787 | | Etotal =-8737.774 grad(E)=35.382 E(BOND)=2255.601 E(ANGL)=2048.764 | | E(DIHE)=1533.876 E(IMPR)=254.374 E(VDW )=367.927 E(ELEC)=-15250.651 | | E(HARM)=0.000 E(CDIH)=16.600 E(NCS )=0.000 E(NOE )=35.735 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.292 E(kin)=38.663 temperature=2.701 | | Etotal =73.496 grad(E)=0.232 E(BOND)=37.544 E(ANGL)=37.044 | | E(DIHE)=16.255 E(IMPR)=7.920 E(VDW )=28.733 E(ELEC)=60.352 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=4.653 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1160.872 E(kin)=7166.511 temperature=500.569 | | Etotal =-8327.383 grad(E)=35.980 E(BOND)=2322.869 E(ANGL)=2050.599 | | E(DIHE)=1583.531 E(IMPR)=235.346 E(VDW )=483.844 E(ELEC)=-15058.854 | | E(HARM)=0.000 E(CDIH)=18.586 E(NCS )=0.000 E(NOE )=36.696 | | 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 800 steps ----------------------- | E(kin)+E(total)=476.283 E(kin)=55.576 temperature=3.882 | | Etotal =475.401 grad(E)=0.730 E(BOND)=85.894 E(ANGL)=51.670 | | E(DIHE)=105.780 E(IMPR)=19.139 E(VDW )=106.645 E(ELEC)=285.622 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=7.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1568.700 E(kin)=7189.804 temperature=502.196 | | Etotal =-8758.504 grad(E)=35.239 E(BOND)=2188.027 E(ANGL)=2007.298 | | E(DIHE)=1509.253 E(IMPR)=253.429 E(VDW )=403.672 E(ELEC)=-15177.785 | | E(HARM)=0.000 E(CDIH)=17.784 E(NCS )=0.000 E(NOE )=39.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1551.971 E(kin)=7169.482 temperature=500.777 | | Etotal =-8721.454 grad(E)=35.451 E(BOND)=2254.858 E(ANGL)=2036.567 | | E(DIHE)=1510.201 E(IMPR)=253.053 E(VDW )=356.509 E(ELEC)=-15183.167 | | E(HARM)=0.000 E(CDIH)=18.718 E(NCS )=0.000 E(NOE )=31.808 | | 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)=41.187 E(kin)=47.367 temperature=3.308 | | Etotal =53.683 grad(E)=0.283 E(BOND)=29.422 E(ANGL)=35.239 | | E(DIHE)=7.525 E(IMPR)=5.234 E(VDW )=25.520 E(ELEC)=29.712 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=6.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1183.878 E(kin)=7166.685 temperature=500.582 | | Etotal =-8350.564 grad(E)=35.949 E(BOND)=2318.868 E(ANGL)=2049.773 | | E(DIHE)=1579.217 E(IMPR)=236.388 E(VDW )=476.354 E(ELEC)=-15066.167 | | E(HARM)=0.000 E(CDIH)=18.594 E(NCS )=0.000 E(NOE )=36.409 | | 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 850 steps ----------------------- | E(kin)+E(total)=471.243 E(kin)=55.131 temperature=3.851 | | Etotal =470.615 grad(E)=0.722 E(BOND)=85.152 E(ANGL)=50.958 | | E(DIHE)=104.078 E(IMPR)=19.072 E(VDW )=107.889 E(ELEC)=278.727 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=7.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1672.197 E(kin)=7092.286 temperature=495.385 | | Etotal =-8764.483 grad(E)=35.868 E(BOND)=2277.961 E(ANGL)=2057.719 | | E(DIHE)=1508.787 E(IMPR)=250.247 E(VDW )=312.159 E(ELEC)=-15229.738 | | E(HARM)=0.000 E(CDIH)=23.466 E(NCS )=0.000 E(NOE )=34.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.783 E(kin)=7170.495 temperature=500.848 | | Etotal =-8778.278 grad(E)=35.429 E(BOND)=2252.012 E(ANGL)=2030.952 | | E(DIHE)=1510.884 E(IMPR)=248.541 E(VDW )=348.567 E(ELEC)=-15220.576 | | E(HARM)=0.000 E(CDIH)=18.414 E(NCS )=0.000 E(NOE )=32.928 | | 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)=31.882 E(kin)=45.599 temperature=3.185 | | Etotal =56.295 grad(E)=0.349 E(BOND)=41.113 E(ANGL)=45.838 | | E(DIHE)=7.140 E(IMPR)=11.265 E(VDW )=30.406 E(ELEC)=50.389 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=5.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1207.429 E(kin)=7166.897 temperature=500.596 | | Etotal =-8374.326 grad(E)=35.920 E(BOND)=2315.154 E(ANGL)=2048.728 | | E(DIHE)=1575.421 E(IMPR)=237.063 E(VDW )=469.255 E(ELEC)=-15074.745 | | E(HARM)=0.000 E(CDIH)=18.584 E(NCS )=0.000 E(NOE )=36.215 | | 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 900 steps ----------------------- | E(kin)+E(total)=468.207 E(kin)=54.652 temperature=3.817 | | Etotal =467.919 grad(E)=0.717 E(BOND)=84.714 E(ANGL)=50.870 | | E(DIHE)=102.363 E(IMPR)=18.930 E(VDW )=109.095 E(ELEC)=273.431 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=7.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1556.424 E(kin)=7184.026 temperature=501.793 | | Etotal =-8740.450 grad(E)=35.476 E(BOND)=2256.794 E(ANGL)=1991.834 | | E(DIHE)=1516.263 E(IMPR)=245.479 E(VDW )=315.674 E(ELEC)=-15118.453 | | E(HARM)=0.000 E(CDIH)=13.649 E(NCS )=0.000 E(NOE )=38.309 | | 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)=-1650.128 E(kin)=7145.712 temperature=499.117 | | Etotal =-8795.840 grad(E)=35.424 E(BOND)=2246.460 E(ANGL)=2018.681 | | E(DIHE)=1500.994 E(IMPR)=246.426 E(VDW )=304.679 E(ELEC)=-15165.405 | | E(HARM)=0.000 E(CDIH)=19.884 E(NCS )=0.000 E(NOE )=32.442 | | 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)=47.887 E(kin)=50.087 temperature=3.498 | | Etotal =74.411 grad(E)=0.356 E(BOND)=39.322 E(ANGL)=27.161 | | E(DIHE)=13.750 E(IMPR)=8.225 E(VDW )=20.090 E(ELEC)=45.304 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=8.424 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1230.729 E(kin)=7165.782 temperature=500.518 | | Etotal =-8396.510 grad(E)=35.894 E(BOND)=2311.539 E(ANGL)=2047.146 | | E(DIHE)=1571.504 E(IMPR)=237.556 E(VDW )=460.593 E(ELEC)=-15079.517 | | E(HARM)=0.000 E(CDIH)=18.653 E(NCS )=0.000 E(NOE )=36.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=466.447 E(kin)=54.627 temperature=3.816 | | Etotal =465.377 grad(E)=0.711 E(BOND)=84.353 E(ANGL)=50.353 | | E(DIHE)=101.059 E(IMPR)=18.639 E(VDW )=112.459 E(ELEC)=267.110 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=7.296 | | 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 556279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1618.324 E(kin)=7113.636 temperature=496.876 | | Etotal =-8731.960 grad(E)=35.659 E(BOND)=2328.291 E(ANGL)=2050.051 | | E(DIHE)=1485.089 E(IMPR)=239.458 E(VDW )=259.839 E(ELEC)=-15134.456 | | E(HARM)=0.000 E(CDIH)=16.535 E(NCS )=0.000 E(NOE )=23.233 | | 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)=-1630.419 E(kin)=7165.822 temperature=500.521 | | Etotal =-8796.241 grad(E)=35.416 E(BOND)=2249.780 E(ANGL)=2023.816 | | E(DIHE)=1500.556 E(IMPR)=236.552 E(VDW )=301.060 E(ELEC)=-15159.629 | | E(HARM)=0.000 E(CDIH)=18.827 E(NCS )=0.000 E(NOE )=32.796 | | 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)=37.396 E(kin)=46.305 temperature=3.234 | | Etotal =50.254 grad(E)=0.249 E(BOND)=38.369 E(ANGL)=42.062 | | E(DIHE)=8.447 E(IMPR)=8.907 E(VDW )=19.892 E(ELEC)=27.396 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=7.195 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1250.713 E(kin)=7165.784 temperature=500.519 | | Etotal =-8416.497 grad(E)=35.870 E(BOND)=2308.451 E(ANGL)=2045.980 | | E(DIHE)=1567.956 E(IMPR)=237.505 E(VDW )=452.616 E(ELEC)=-15083.522 | | E(HARM)=0.000 E(CDIH)=18.661 E(NCS )=0.000 E(NOE )=35.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=462.982 E(kin)=54.241 temperature=3.789 | | Etotal =462.020 grad(E)=0.703 E(BOND)=83.752 E(ANGL)=50.229 | | E(DIHE)=99.724 E(IMPR)=18.277 E(VDW )=115.080 E(ELEC)=261.003 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=7.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1713.037 E(kin)=7124.825 temperature=497.658 | | Etotal =-8837.862 grad(E)=35.492 E(BOND)=2299.699 E(ANGL)=1967.898 | | E(DIHE)=1476.200 E(IMPR)=253.786 E(VDW )=285.238 E(ELEC)=-15172.503 | | E(HARM)=0.000 E(CDIH)=18.179 E(NCS )=0.000 E(NOE )=33.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1680.579 E(kin)=7169.598 temperature=500.785 | | Etotal =-8850.177 grad(E)=35.329 E(BOND)=2245.478 E(ANGL)=1997.844 | | E(DIHE)=1480.535 E(IMPR)=246.149 E(VDW )=250.640 E(ELEC)=-15118.178 | | E(HARM)=0.000 E(CDIH)=19.117 E(NCS )=0.000 E(NOE )=28.238 | | 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)=44.923 E(kin)=41.363 temperature=2.889 | | Etotal =55.486 grad(E)=0.250 E(BOND)=43.414 E(ANGL)=39.448 | | E(DIHE)=6.972 E(IMPR)=4.769 E(VDW )=17.226 E(ELEC)=32.822 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1271.183 E(kin)=7165.966 temperature=500.531 | | Etotal =-8437.148 grad(E)=35.844 E(BOND)=2305.452 E(ANGL)=2043.688 | | E(DIHE)=1563.793 E(IMPR)=237.917 E(VDW )=442.998 E(ELEC)=-15085.173 | | E(HARM)=0.000 E(CDIH)=18.683 E(NCS )=0.000 E(NOE )=35.493 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=461.109 E(kin)=53.704 temperature=3.751 | | Etotal =460.406 grad(E)=0.698 E(BOND)=83.367 E(ANGL)=50.813 | | E(DIHE)=99.097 E(IMPR)=17.961 E(VDW )=120.320 E(ELEC)=254.920 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=7.415 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1638.679 E(kin)=7143.461 temperature=498.959 | | Etotal =-8782.140 grad(E)=35.702 E(BOND)=2329.168 E(ANGL)=2045.996 | | E(DIHE)=1484.204 E(IMPR)=272.626 E(VDW )=293.854 E(ELEC)=-15261.872 | | E(HARM)=0.000 E(CDIH)=18.354 E(NCS )=0.000 E(NOE )=35.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.894 E(kin)=7150.031 temperature=499.418 | | Etotal =-8806.925 grad(E)=35.436 E(BOND)=2250.298 E(ANGL)=2039.861 | | E(DIHE)=1484.245 E(IMPR)=261.732 E(VDW )=234.098 E(ELEC)=-15132.174 | | E(HARM)=0.000 E(CDIH)=18.760 E(NCS )=0.000 E(NOE )=36.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.917 E(kin)=35.720 temperature=2.495 | | Etotal =36.769 grad(E)=0.202 E(BOND)=36.458 E(ANGL)=44.025 | | E(DIHE)=5.497 E(IMPR)=6.165 E(VDW )=34.832 E(ELEC)=44.062 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=6.188 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1288.715 E(kin)=7165.241 temperature=500.481 | | Etotal =-8453.956 grad(E)=35.826 E(BOND)=2302.945 E(ANGL)=2043.514 | | E(DIHE)=1560.178 E(IMPR)=239.000 E(VDW )=433.503 E(ELEC)=-15087.309 | | E(HARM)=0.000 E(CDIH)=18.686 E(NCS )=0.000 E(NOE )=35.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=457.646 E(kin)=53.123 temperature=3.711 | | Etotal =456.435 grad(E)=0.688 E(BOND)=82.623 E(ANGL)=50.531 | | E(DIHE)=98.234 E(IMPR)=18.283 E(VDW )=125.568 E(ELEC)=249.429 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=7.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1691.506 E(kin)=7116.140 temperature=497.051 | | Etotal =-8807.646 grad(E)=35.655 E(BOND)=2295.817 E(ANGL)=2006.844 | | E(DIHE)=1482.368 E(IMPR)=269.698 E(VDW )=283.831 E(ELEC)=-15196.213 | | E(HARM)=0.000 E(CDIH)=18.777 E(NCS )=0.000 E(NOE )=31.233 | | 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)=-1690.719 E(kin)=7163.951 temperature=500.391 | | Etotal =-8854.670 grad(E)=35.445 E(BOND)=2239.621 E(ANGL)=2039.173 | | E(DIHE)=1478.655 E(IMPR)=264.950 E(VDW )=294.901 E(ELEC)=-15226.435 | | E(HARM)=0.000 E(CDIH)=19.270 E(NCS )=0.000 E(NOE )=35.194 | | 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)=34.237 E(kin)=35.521 temperature=2.481 | | Etotal =43.857 grad(E)=0.185 E(BOND)=40.038 E(ANGL)=28.398 | | E(DIHE)=4.273 E(IMPR)=7.576 E(VDW )=36.275 E(ELEC)=38.562 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=5.092 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1306.194 E(kin)=7165.185 temperature=500.477 | | Etotal =-8471.379 grad(E)=35.809 E(BOND)=2300.192 E(ANGL)=2043.325 | | E(DIHE)=1556.633 E(IMPR)=240.128 E(VDW )=427.477 E(ELEC)=-15093.358 | | E(HARM)=0.000 E(CDIH)=18.712 E(NCS )=0.000 E(NOE )=35.513 | | 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 1150 steps ----------------------- | E(kin)+E(total)=455.089 E(kin)=52.481 temperature=3.666 | | Etotal =453.912 grad(E)=0.679 E(BOND)=82.257 E(ANGL)=49.781 | | E(DIHE)=97.506 E(IMPR)=18.715 E(VDW )=126.246 E(ELEC)=245.722 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=7.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1764.584 E(kin)=7233.260 temperature=505.232 | | Etotal =-8997.844 grad(E)=35.008 E(BOND)=2231.723 E(ANGL)=2016.557 | | E(DIHE)=1454.114 E(IMPR)=250.387 E(VDW )=260.877 E(ELEC)=-15257.517 | | E(HARM)=0.000 E(CDIH)=24.006 E(NCS )=0.000 E(NOE )=22.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.522 E(kin)=7169.649 temperature=500.789 | | Etotal =-8880.171 grad(E)=35.386 E(BOND)=2243.060 E(ANGL)=2064.208 | | E(DIHE)=1482.111 E(IMPR)=261.251 E(VDW )=287.576 E(ELEC)=-15265.972 | | E(HARM)=0.000 E(CDIH)=18.876 E(NCS )=0.000 E(NOE )=28.719 | | 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)=51.004 E(kin)=49.021 temperature=3.424 | | Etotal =73.096 grad(E)=0.381 E(BOND)=46.165 E(ANGL)=30.423 | | E(DIHE)=7.539 E(IMPR)=6.348 E(VDW )=20.151 E(ELEC)=41.496 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=3.039 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1323.041 E(kin)=7165.371 temperature=500.490 | | Etotal =-8488.412 grad(E)=35.792 E(BOND)=2297.811 E(ANGL)=2044.195 | | E(DIHE)=1553.528 E(IMPR)=241.008 E(VDW )=421.648 E(ELEC)=-15100.550 | | E(HARM)=0.000 E(CDIH)=18.719 E(NCS )=0.000 E(NOE )=35.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=452.893 E(kin)=52.349 temperature=3.657 | | Etotal =452.048 grad(E)=0.674 E(BOND)=81.874 E(ANGL)=49.304 | | E(DIHE)=96.620 E(IMPR)=18.845 E(VDW )=126.777 E(ELEC)=243.156 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=7.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1725.555 E(kin)=7136.181 temperature=498.451 | | Etotal =-8861.737 grad(E)=35.553 E(BOND)=2274.087 E(ANGL)=2008.705 | | E(DIHE)=1460.565 E(IMPR)=240.999 E(VDW )=314.642 E(ELEC)=-15208.628 | | E(HARM)=0.000 E(CDIH)=11.455 E(NCS )=0.000 E(NOE )=36.439 | | 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)=-1754.659 E(kin)=7151.518 temperature=499.522 | | Etotal =-8906.176 grad(E)=35.459 E(BOND)=2247.293 E(ANGL)=2010.612 | | E(DIHE)=1459.811 E(IMPR)=243.408 E(VDW )=323.831 E(ELEC)=-15236.866 | | E(HARM)=0.000 E(CDIH)=21.070 E(NCS )=0.000 E(NOE )=24.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.568 E(kin)=33.691 temperature=2.353 | | Etotal =39.329 grad(E)=0.269 E(BOND)=47.280 E(ANGL)=33.482 | | E(DIHE)=11.104 E(IMPR)=8.947 E(VDW )=41.045 E(ELEC)=44.456 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=5.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1340.305 E(kin)=7164.817 temperature=500.451 | | Etotal =-8505.122 grad(E)=35.778 E(BOND)=2295.791 E(ANGL)=2042.852 | | E(DIHE)=1549.779 E(IMPR)=241.104 E(VDW )=417.735 E(ELEC)=-15106.003 | | E(HARM)=0.000 E(CDIH)=18.813 E(NCS )=0.000 E(NOE )=34.807 | | 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 1250 steps ----------------------- | E(kin)+E(total)=451.749 E(kin)=51.803 temperature=3.618 | | Etotal =450.485 grad(E)=0.666 E(BOND)=81.380 E(ANGL)=49.212 | | E(DIHE)=96.458 E(IMPR)=18.557 E(VDW )=125.954 E(ELEC)=239.901 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=7.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1827.932 E(kin)=7174.566 temperature=501.132 | | Etotal =-9002.498 grad(E)=35.497 E(BOND)=2266.336 E(ANGL)=1983.208 | | E(DIHE)=1483.647 E(IMPR)=248.353 E(VDW )=297.957 E(ELEC)=-15311.945 | | E(HARM)=0.000 E(CDIH)=14.479 E(NCS )=0.000 E(NOE )=15.466 | | 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)=-1780.727 E(kin)=7173.188 temperature=501.036 | | Etotal =-8953.915 grad(E)=35.453 E(BOND)=2254.373 E(ANGL)=2031.265 | | E(DIHE)=1474.964 E(IMPR)=234.975 E(VDW )=307.544 E(ELEC)=-15304.739 | | E(HARM)=0.000 E(CDIH)=17.228 E(NCS )=0.000 E(NOE )=30.475 | | 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)=52.682 E(kin)=39.621 temperature=2.767 | | Etotal =62.828 grad(E)=0.187 E(BOND)=39.575 E(ANGL)=29.560 | | E(DIHE)=9.879 E(IMPR)=6.741 E(VDW )=10.007 E(ELEC)=42.956 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=10.651 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1357.245 E(kin)=7165.139 temperature=500.474 | | Etotal =-8522.384 grad(E)=35.766 E(BOND)=2294.198 E(ANGL)=2042.406 | | E(DIHE)=1546.902 E(IMPR)=240.868 E(VDW )=413.497 E(ELEC)=-15113.647 | | E(HARM)=0.000 E(CDIH)=18.752 E(NCS )=0.000 E(NOE )=34.641 | | E(COUP)=0.000 E(CARB)=0.000 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)=451.119 E(kin)=51.414 temperature=3.591 | | Etotal =450.258 grad(E)=0.657 E(BOND)=80.570 E(ANGL)=48.654 | | E(DIHE)=95.693 E(IMPR)=18.283 E(VDW )=125.328 E(ELEC)=238.476 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=7.712 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1818.739 E(kin)=7195.063 temperature=502.564 | | Etotal =-9013.803 grad(E)=34.798 E(BOND)=2262.772 E(ANGL)=1983.593 | | E(DIHE)=1465.991 E(IMPR)=242.514 E(VDW )=340.574 E(ELEC)=-15353.745 | | E(HARM)=0.000 E(CDIH)=17.053 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.658 E(kin)=7154.958 temperature=499.762 | | Etotal =-9040.616 grad(E)=35.271 E(BOND)=2235.382 E(ANGL)=1992.726 | | E(DIHE)=1456.614 E(IMPR)=247.438 E(VDW )=294.917 E(ELEC)=-15317.907 | | E(HARM)=0.000 E(CDIH)=20.128 E(NCS )=0.000 E(NOE )=30.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.354 E(kin)=46.633 temperature=3.257 | | Etotal =60.298 grad(E)=0.322 E(BOND)=42.945 E(ANGL)=23.028 | | E(DIHE)=12.879 E(IMPR)=7.121 E(VDW )=31.318 E(ELEC)=29.376 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=8.892 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1376.815 E(kin)=7164.762 temperature=500.447 | | Etotal =-8541.577 grad(E)=35.747 E(BOND)=2292.019 E(ANGL)=2040.566 | | E(DIHE)=1543.558 E(IMPR)=241.111 E(VDW )=409.105 E(ELEC)=-15121.212 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=34.472 | | 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 1350 steps ----------------------- | E(kin)+E(total)=453.845 E(kin)=51.280 temperature=3.582 | | Etotal =452.699 grad(E)=0.655 E(BOND)=80.267 E(ANGL)=48.859 | | E(DIHE)=95.472 E(IMPR)=18.036 E(VDW )=125.152 E(ELEC)=237.243 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=7.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1826.236 E(kin)=7175.398 temperature=501.190 | | Etotal =-9001.634 grad(E)=34.718 E(BOND)=2233.071 E(ANGL)=2007.558 | | E(DIHE)=1482.769 E(IMPR)=236.019 E(VDW )=276.496 E(ELEC)=-15294.694 | | E(HARM)=0.000 E(CDIH)=33.477 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)=-1860.154 E(kin)=7159.535 temperature=500.082 | | Etotal =-9019.690 grad(E)=35.318 E(BOND)=2238.231 E(ANGL)=2004.858 | | E(DIHE)=1476.740 E(IMPR)=242.796 E(VDW )=294.984 E(ELEC)=-15327.875 | | E(HARM)=0.000 E(CDIH)=21.370 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 50 steps ----------------------- | E(kin)+E(total)=28.194 E(kin)=49.522 temperature=3.459 | | Etotal =55.276 grad(E)=0.376 E(BOND)=46.621 E(ANGL)=32.823 | | E(DIHE)=10.769 E(IMPR)=11.369 E(VDW )=28.177 E(ELEC)=51.979 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=9.927 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1394.078 E(kin)=7164.575 temperature=500.434 | | Etotal =-8558.653 grad(E)=35.732 E(BOND)=2290.098 E(ANGL)=2039.291 | | E(DIHE)=1541.171 E(IMPR)=241.172 E(VDW )=405.029 E(ELEC)=-15128.593 | | E(HARM)=0.000 E(CDIH)=18.894 E(NCS )=0.000 E(NOE )=34.284 | | 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 1400 steps ----------------------- | E(kin)+E(total)=454.635 E(kin)=51.228 temperature=3.578 | | Etotal =453.430 grad(E)=0.652 E(BOND)=79.938 E(ANGL)=48.830 | | E(DIHE)=94.590 E(IMPR)=17.844 E(VDW )=124.822 E(ELEC)=236.308 | | E(HARM)=0.000 E(CDIH)=5.024 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 | ------------------------------------------------------------------------------- NBONDS: found 563908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1722.814 E(kin)=7125.578 temperature=497.710 | | Etotal =-8848.392 grad(E)=35.760 E(BOND)=2301.722 E(ANGL)=1952.825 | | E(DIHE)=1475.330 E(IMPR)=242.311 E(VDW )=281.701 E(ELEC)=-15142.928 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=23.376 | | 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)=-1750.805 E(kin)=7146.963 temperature=499.204 | | Etotal =-8897.768 grad(E)=35.419 E(BOND)=2231.324 E(ANGL)=2012.077 | | E(DIHE)=1464.778 E(IMPR)=245.121 E(VDW )=234.349 E(ELEC)=-15136.794 | | E(HARM)=0.000 E(CDIH)=22.610 E(NCS )=0.000 E(NOE )=28.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.856 E(kin)=36.405 temperature=2.543 | | Etotal =35.355 grad(E)=0.270 E(BOND)=40.659 E(ANGL)=43.686 | | E(DIHE)=9.889 E(IMPR)=7.279 E(VDW )=36.991 E(ELEC)=45.985 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=4.037 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1406.379 E(kin)=7163.968 temperature=500.392 | | Etotal =-8570.346 grad(E)=35.721 E(BOND)=2288.071 E(ANGL)=2038.353 | | E(DIHE)=1538.537 E(IMPR)=241.308 E(VDW )=399.144 E(ELEC)=-15128.875 | | E(HARM)=0.000 E(CDIH)=19.023 E(NCS )=0.000 E(NOE )=34.093 | | 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 1450 steps ----------------------- | E(kin)+E(total)=451.465 E(kin)=50.890 temperature=3.555 | | Etotal =449.868 grad(E)=0.645 E(BOND)=79.635 E(ANGL)=48.914 | | E(DIHE)=94.002 E(IMPR)=17.600 E(VDW )=126.730 E(ELEC)=232.360 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=7.914 | | 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 563629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1700.485 E(kin)=7264.980 temperature=507.447 | | Etotal =-8965.465 grad(E)=34.876 E(BOND)=2155.859 E(ANGL)=2036.390 | | E(DIHE)=1471.918 E(IMPR)=251.967 E(VDW )=290.885 E(ELEC)=-15219.161 | | E(HARM)=0.000 E(CDIH)=17.515 E(NCS )=0.000 E(NOE )=29.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1737.695 E(kin)=7156.923 temperature=499.900 | | Etotal =-8894.618 grad(E)=35.397 E(BOND)=2239.823 E(ANGL)=2006.901 | | E(DIHE)=1473.516 E(IMPR)=246.220 E(VDW )=227.178 E(ELEC)=-15138.698 | | E(HARM)=0.000 E(CDIH)=18.923 E(NCS )=0.000 E(NOE )=31.520 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.985 E(kin)=44.334 temperature=3.097 | | Etotal =53.006 grad(E)=0.296 E(BOND)=45.539 E(ANGL)=32.379 | | E(DIHE)=5.118 E(IMPR)=3.304 E(VDW )=30.351 E(ELEC)=38.861 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=5.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1417.422 E(kin)=7163.733 temperature=500.375 | | Etotal =-8581.156 grad(E)=35.711 E(BOND)=2286.463 E(ANGL)=2037.304 | | E(DIHE)=1536.370 E(IMPR)=241.472 E(VDW )=393.412 E(ELEC)=-15129.203 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=34.008 | | 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 1500 steps ----------------------- | E(kin)+E(total)=447.879 E(kin)=50.701 temperature=3.541 | | Etotal =446.226 grad(E)=0.639 E(BOND)=79.211 E(ANGL)=48.782 | | E(DIHE)=93.161 E(IMPR)=17.337 E(VDW )=128.486 E(ELEC)=228.571 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=7.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1826.109 E(kin)=7135.469 temperature=498.401 | | Etotal =-8961.578 grad(E)=35.552 E(BOND)=2237.154 E(ANGL)=2029.254 | | E(DIHE)=1477.231 E(IMPR)=233.439 E(VDW )=248.839 E(ELEC)=-15232.146 | | E(HARM)=0.000 E(CDIH)=22.320 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1768.140 E(kin)=7172.156 temperature=500.964 | | Etotal =-8940.296 grad(E)=35.417 E(BOND)=2241.100 E(ANGL)=2045.636 | | E(DIHE)=1477.483 E(IMPR)=246.580 E(VDW )=240.612 E(ELEC)=-15242.085 | | E(HARM)=0.000 E(CDIH)=18.551 E(NCS )=0.000 E(NOE )=31.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.360 E(kin)=41.943 temperature=2.930 | | Etotal =63.354 grad(E)=0.341 E(BOND)=40.427 E(ANGL)=27.205 | | E(DIHE)=5.075 E(IMPR)=8.718 E(VDW )=21.115 E(ELEC)=48.366 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1428.736 E(kin)=7164.005 temperature=500.394 | | Etotal =-8592.741 grad(E)=35.701 E(BOND)=2285.000 E(ANGL)=2037.573 | | E(DIHE)=1534.470 E(IMPR)=241.636 E(VDW )=388.482 E(ELEC)=-15132.844 | | E(HARM)=0.000 E(CDIH)=19.004 E(NCS )=0.000 E(NOE )=33.937 | | 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 1550 steps ----------------------- | E(kin)+E(total)=445.017 E(kin)=50.464 temperature=3.525 | | Etotal =443.678 grad(E)=0.634 E(BOND)=78.670 E(ANGL)=48.259 | | E(DIHE)=92.239 E(IMPR)=17.151 E(VDW )=129.303 E(ELEC)=225.904 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=7.823 | | 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 564877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1767.826 E(kin)=7166.565 temperature=500.573 | | Etotal =-8934.391 grad(E)=35.318 E(BOND)=2159.985 E(ANGL)=2038.542 | | E(DIHE)=1450.937 E(IMPR)=245.125 E(VDW )=251.314 E(ELEC)=-15143.495 | | E(HARM)=0.000 E(CDIH)=31.209 E(NCS )=0.000 E(NOE )=31.992 | | 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)=-1782.836 E(kin)=7152.352 temperature=499.580 | | Etotal =-8935.188 grad(E)=35.326 E(BOND)=2234.649 E(ANGL)=2026.394 | | E(DIHE)=1456.278 E(IMPR)=250.320 E(VDW )=294.152 E(ELEC)=-15250.445 | | E(HARM)=0.000 E(CDIH)=23.845 E(NCS )=0.000 E(NOE )=29.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.732 E(kin)=46.533 temperature=3.250 | | Etotal =49.776 grad(E)=0.397 E(BOND)=45.959 E(ANGL)=31.600 | | E(DIHE)=10.422 E(IMPR)=7.074 E(VDW )=38.361 E(ELEC)=41.763 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=4.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1439.802 E(kin)=7163.641 temperature=500.369 | | Etotal =-8603.442 grad(E)=35.689 E(BOND)=2283.426 E(ANGL)=2037.224 | | E(DIHE)=1532.027 E(IMPR)=241.908 E(VDW )=385.535 E(ELEC)=-15136.519 | | E(HARM)=0.000 E(CDIH)=19.155 E(NCS )=0.000 E(NOE )=33.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=442.340 E(kin)=50.387 temperature=3.519 | | Etotal =440.824 grad(E)=0.631 E(BOND)=78.348 E(ANGL)=47.866 | | E(DIHE)=91.819 E(IMPR)=16.994 E(VDW )=128.500 E(ELEC)=223.408 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=7.773 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1836.278 E(kin)=7076.082 temperature=494.253 | | Etotal =-8912.360 grad(E)=35.574 E(BOND)=2222.857 E(ANGL)=2074.490 | | E(DIHE)=1454.568 E(IMPR)=272.649 E(VDW )=250.639 E(ELEC)=-15247.566 | | E(HARM)=0.000 E(CDIH)=22.220 E(NCS )=0.000 E(NOE )=37.783 | | 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)=-1771.988 E(kin)=7165.034 temperature=500.466 | | Etotal =-8937.022 grad(E)=35.267 E(BOND)=2229.725 E(ANGL)=2051.294 | | E(DIHE)=1449.705 E(IMPR)=260.746 E(VDW )=233.375 E(ELEC)=-15216.100 | | E(HARM)=0.000 E(CDIH)=19.686 E(NCS )=0.000 E(NOE )=34.546 | | 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)=37.106 E(kin)=43.253 temperature=3.021 | | Etotal =58.228 grad(E)=0.295 E(BOND)=36.494 E(ANGL)=37.983 | | E(DIHE)=10.473 E(IMPR)=7.700 E(VDW )=12.641 E(ELEC)=38.176 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=3.024 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1449.868 E(kin)=7163.683 temperature=500.372 | | Etotal =-8613.551 grad(E)=35.677 E(BOND)=2281.799 E(ANGL)=2037.650 | | E(DIHE)=1529.532 E(IMPR)=242.479 E(VDW )=380.924 E(ELEC)=-15138.931 | | E(HARM)=0.000 E(CDIH)=19.172 E(NCS )=0.000 E(NOE )=33.825 | | 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 1650 steps ----------------------- | E(kin)+E(total)=439.340 E(kin)=50.186 temperature=3.505 | | Etotal =437.961 grad(E)=0.628 E(BOND)=77.958 E(ANGL)=47.658 | | E(DIHE)=91.529 E(IMPR)=17.096 E(VDW )=129.217 E(ELEC)=220.520 | | E(HARM)=0.000 E(CDIH)=5.026 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 | ------------------------------------------------------------------------------- NBONDS: found 566996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1772.565 E(kin)=7196.938 temperature=502.695 | | Etotal =-8969.503 grad(E)=35.089 E(BOND)=2134.868 E(ANGL)=2052.485 | | E(DIHE)=1481.456 E(IMPR)=243.958 E(VDW )=265.837 E(ELEC)=-15207.198 | | E(HARM)=0.000 E(CDIH)=28.817 E(NCS )=0.000 E(NOE )=30.274 | | 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)=-1772.554 E(kin)=7152.757 temperature=499.609 | | Etotal =-8925.311 grad(E)=35.249 E(BOND)=2222.788 E(ANGL)=2065.970 | | E(DIHE)=1463.153 E(IMPR)=260.466 E(VDW )=249.683 E(ELEC)=-15232.389 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=26.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.941 E(kin)=39.559 temperature=2.763 | | Etotal =44.608 grad(E)=0.291 E(BOND)=43.846 E(ANGL)=26.920 | | E(DIHE)=7.111 E(IMPR)=10.262 E(VDW )=10.679 E(ELEC)=37.721 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=6.586 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1459.359 E(kin)=7163.362 temperature=500.349 | | Etotal =-8622.720 grad(E)=35.664 E(BOND)=2280.063 E(ANGL)=2038.483 | | E(DIHE)=1527.580 E(IMPR)=243.008 E(VDW )=377.064 E(ELEC)=-15141.679 | | E(HARM)=0.000 E(CDIH)=19.140 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=436.282 E(kin)=49.940 temperature=3.488 | | Etotal =434.743 grad(E)=0.624 E(BOND)=77.812 E(ANGL)=47.420 | | E(DIHE)=90.876 E(IMPR)=17.205 E(VDW )=129.232 E(ELEC)=217.922 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=7.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1822.581 E(kin)=7162.894 temperature=500.317 | | Etotal =-8985.475 grad(E)=35.476 E(BOND)=2281.873 E(ANGL)=2006.728 | | E(DIHE)=1460.194 E(IMPR)=262.467 E(VDW )=305.873 E(ELEC)=-15348.275 | | E(HARM)=0.000 E(CDIH)=17.674 E(NCS )=0.000 E(NOE )=27.991 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1793.909 E(kin)=7165.341 temperature=500.488 | | Etotal =-8959.251 grad(E)=35.166 E(BOND)=2220.194 E(ANGL)=2058.669 | | E(DIHE)=1477.746 E(IMPR)=267.249 E(VDW )=249.554 E(ELEC)=-15278.037 | | E(HARM)=0.000 E(CDIH)=18.021 E(NCS )=0.000 E(NOE )=27.354 | | 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)=26.530 E(kin)=44.304 temperature=3.095 | | Etotal =50.847 grad(E)=0.283 E(BOND)=45.809 E(ANGL)=36.805 | | E(DIHE)=7.751 E(IMPR)=11.842 E(VDW )=43.054 E(ELEC)=59.178 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=3.230 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1468.917 E(kin)=7163.418 temperature=500.353 | | Etotal =-8632.335 grad(E)=35.650 E(BOND)=2278.353 E(ANGL)=2039.060 | | E(DIHE)=1526.156 E(IMPR)=243.700 E(VDW )=373.421 E(ELEC)=-15145.575 | | E(HARM)=0.000 E(CDIH)=19.108 E(NCS )=0.000 E(NOE )=33.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=433.624 E(kin)=49.789 temperature=3.478 | | Etotal =432.225 grad(E)=0.623 E(BOND)=77.724 E(ANGL)=47.270 | | E(DIHE)=89.962 E(IMPR)=17.546 E(VDW )=129.337 E(ELEC)=216.216 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=7.711 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1770.135 E(kin)=7195.294 temperature=502.580 | | Etotal =-8965.429 grad(E)=35.038 E(BOND)=2226.132 E(ANGL)=2020.746 | | E(DIHE)=1468.620 E(IMPR)=247.174 E(VDW )=317.844 E(ELEC)=-15288.434 | | E(HARM)=0.000 E(CDIH)=19.104 E(NCS )=0.000 E(NOE )=23.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1789.228 E(kin)=7151.005 temperature=499.486 | | Etotal =-8940.233 grad(E)=35.217 E(BOND)=2223.911 E(ANGL)=2035.504 | | E(DIHE)=1451.848 E(IMPR)=251.531 E(VDW )=294.870 E(ELEC)=-15242.952 | | E(HARM)=0.000 E(CDIH)=20.844 E(NCS )=0.000 E(NOE )=24.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.500 E(kin)=41.637 temperature=2.908 | | Etotal =47.539 grad(E)=0.279 E(BOND)=32.644 E(ANGL)=28.799 | | E(DIHE)=7.006 E(IMPR)=8.747 E(VDW )=23.532 E(ELEC)=48.674 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=4.020 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1477.815 E(kin)=7163.073 temperature=500.329 | | Etotal =-8640.888 grad(E)=35.638 E(BOND)=2276.841 E(ANGL)=2038.961 | | E(DIHE)=1524.092 E(IMPR)=243.918 E(VDW )=371.239 E(ELEC)=-15148.280 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=33.186 | | 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 1800 steps ----------------------- | E(kin)+E(total)=430.817 E(kin)=49.623 temperature=3.466 | | Etotal =429.246 grad(E)=0.620 E(BOND)=77.349 E(ANGL)=46.859 | | E(DIHE)=89.548 E(IMPR)=17.410 E(VDW )=128.240 E(ELEC)=213.945 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1801.022 E(kin)=7114.822 temperature=496.959 | | Etotal =-8915.844 grad(E)=35.144 E(BOND)=2280.350 E(ANGL)=2003.298 | | E(DIHE)=1441.334 E(IMPR)=256.835 E(VDW )=276.176 E(ELEC)=-15225.076 | | E(HARM)=0.000 E(CDIH)=21.928 E(NCS )=0.000 E(NOE )=29.311 | | 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)=-1775.998 E(kin)=7160.459 temperature=500.147 | | Etotal =-8936.456 grad(E)=35.269 E(BOND)=2228.829 E(ANGL)=2065.880 | | E(DIHE)=1459.459 E(IMPR)=244.179 E(VDW )=293.818 E(ELEC)=-15279.395 | | E(HARM)=0.000 E(CDIH)=24.012 E(NCS )=0.000 E(NOE )=26.762 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.939 E(kin)=39.119 temperature=2.732 | | Etotal =41.748 grad(E)=0.232 E(BOND)=32.715 E(ANGL)=38.327 | | E(DIHE)=12.399 E(IMPR)=11.820 E(VDW )=22.107 E(ELEC)=36.004 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=2.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1485.874 E(kin)=7163.003 temperature=500.324 | | Etotal =-8648.876 grad(E)=35.628 E(BOND)=2275.543 E(ANGL)=2039.688 | | E(DIHE)=1522.345 E(IMPR)=243.925 E(VDW )=369.146 E(ELEC)=-15151.824 | | E(HARM)=0.000 E(CDIH)=19.287 E(NCS )=0.000 E(NOE )=33.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=427.711 E(kin)=49.370 temperature=3.448 | | Etotal =426.165 grad(E)=0.616 E(BOND)=76.881 E(ANGL)=46.853 | | E(DIHE)=88.973 E(IMPR)=17.282 E(VDW )=127.168 E(ELEC)=212.185 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=7.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1857.982 E(kin)=7096.990 temperature=495.713 | | Etotal =-8954.972 grad(E)=35.468 E(BOND)=2291.390 E(ANGL)=2024.779 | | E(DIHE)=1447.760 E(IMPR)=246.531 E(VDW )=291.067 E(ELEC)=-15300.269 | | E(HARM)=0.000 E(CDIH)=20.550 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1844.681 E(kin)=7165.870 temperature=500.525 | | Etotal =-9010.552 grad(E)=35.143 E(BOND)=2216.271 E(ANGL)=2003.394 | | E(DIHE)=1443.785 E(IMPR)=250.893 E(VDW )=259.027 E(ELEC)=-15238.632 | | E(HARM)=0.000 E(CDIH)=21.362 E(NCS )=0.000 E(NOE )=33.348 | | 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)=62.806 E(kin)=50.071 temperature=3.497 | | Etotal =74.723 grad(E)=0.246 E(BOND)=40.000 E(ANGL)=35.597 | | E(DIHE)=3.635 E(IMPR)=6.433 E(VDW )=40.201 E(ELEC)=40.201 | | E(HARM)=0.000 E(CDIH)=5.421 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1495.316 E(kin)=7163.078 temperature=500.330 | | Etotal =-8658.394 grad(E)=35.615 E(BOND)=2273.983 E(ANGL)=2038.733 | | E(DIHE)=1520.278 E(IMPR)=244.108 E(VDW )=366.248 E(ELEC)=-15154.108 | | E(HARM)=0.000 E(CDIH)=19.342 E(NCS )=0.000 E(NOE )=33.022 | | 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 1900 steps ----------------------- | E(kin)+E(total)=426.058 E(kin)=49.391 temperature=3.450 | | Etotal =424.660 grad(E)=0.614 E(BOND)=76.729 E(ANGL)=46.952 | | E(DIHE)=88.692 E(IMPR)=17.122 E(VDW )=126.884 E(ELEC)=209.936 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=7.686 | | 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 572882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1896.134 E(kin)=7157.128 temperature=499.914 | | Etotal =-9053.262 grad(E)=35.633 E(BOND)=2293.259 E(ANGL)=1993.895 | | E(DIHE)=1468.204 E(IMPR)=251.879 E(VDW )=289.706 E(ELEC)=-15398.671 | | E(HARM)=0.000 E(CDIH)=28.840 E(NCS )=0.000 E(NOE )=19.627 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1823.589 E(kin)=7165.644 temperature=500.509 | | Etotal =-8989.232 grad(E)=35.174 E(BOND)=2217.510 E(ANGL)=2019.388 | | E(DIHE)=1461.370 E(IMPR)=262.463 E(VDW )=294.711 E(ELEC)=-15288.597 | | E(HARM)=0.000 E(CDIH)=18.819 E(NCS )=0.000 E(NOE )=25.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.967 E(kin)=57.328 temperature=4.004 | | Etotal =74.749 grad(E)=0.484 E(BOND)=44.553 E(ANGL)=24.223 | | E(DIHE)=15.364 E(IMPR)=5.734 E(VDW )=38.843 E(ELEC)=85.042 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=2.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1503.733 E(kin)=7163.144 temperature=500.334 | | Etotal =-8666.877 grad(E)=35.604 E(BOND)=2272.535 E(ANGL)=2038.237 | | E(DIHE)=1518.767 E(IMPR)=244.579 E(VDW )=364.414 E(ELEC)=-15157.557 | | E(HARM)=0.000 E(CDIH)=19.329 E(NCS )=0.000 E(NOE )=32.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=423.798 E(kin)=49.612 temperature=3.465 | | Etotal =422.599 grad(E)=0.615 E(BOND)=76.596 E(ANGL)=46.609 | | E(DIHE)=88.076 E(IMPR)=17.173 E(VDW )=125.909 E(ELEC)=208.760 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1763.597 E(kin)=7110.173 temperature=496.634 | | Etotal =-8873.770 grad(E)=35.258 E(BOND)=2243.167 E(ANGL)=2025.172 | | E(DIHE)=1460.376 E(IMPR)=220.236 E(VDW )=289.575 E(ELEC)=-15152.959 | | E(HARM)=0.000 E(CDIH)=14.227 E(NCS )=0.000 E(NOE )=26.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1834.670 E(kin)=7139.747 temperature=498.700 | | Etotal =-8974.418 grad(E)=35.150 E(BOND)=2214.940 E(ANGL)=2032.288 | | E(DIHE)=1465.881 E(IMPR)=240.964 E(VDW )=310.618 E(ELEC)=-15278.976 | | E(HARM)=0.000 E(CDIH)=16.521 E(NCS )=0.000 E(NOE )=23.346 | | 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)=53.027 E(kin)=51.947 temperature=3.628 | | Etotal =72.310 grad(E)=0.350 E(BOND)=37.471 E(ANGL)=37.214 | | E(DIHE)=5.619 E(IMPR)=10.702 E(VDW )=29.305 E(ELEC)=55.124 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=4.758 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1512.007 E(kin)=7162.559 temperature=500.293 | | Etotal =-8674.566 grad(E)=35.592 E(BOND)=2271.095 E(ANGL)=2038.089 | | E(DIHE)=1517.445 E(IMPR)=244.488 E(VDW )=363.069 E(ELEC)=-15160.592 | | E(HARM)=0.000 E(CDIH)=19.258 E(NCS )=0.000 E(NOE )=32.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=421.727 E(kin)=49.806 temperature=3.479 | | Etotal =420.192 grad(E)=0.614 E(BOND)=76.395 E(ANGL)=46.406 | | E(DIHE)=87.364 E(IMPR)=17.050 E(VDW )=124.695 E(ELEC)=207.187 | | E(HARM)=0.000 E(CDIH)=5.058 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.00007 -0.01823 -0.01111 ang. mom. [amu A/ps] : -87839.02502 42075.09944 213904.45316 kin. ener. [Kcal/mol] : 0.13077 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 574237 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)=-457.413 E(kin)=7340.157 temperature=512.698 | | Etotal =-7797.570 grad(E)=34.759 E(BOND)=2199.963 E(ANGL)=2082.898 | | E(DIHE)=2433.960 E(IMPR)=308.331 E(VDW )=289.575 E(ELEC)=-15152.959 | | E(HARM)=0.000 E(CDIH)=14.227 E(NCS )=0.000 E(NOE )=26.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-710.944 E(kin)=7184.360 temperature=501.816 | | Etotal =-7895.305 grad(E)=35.625 E(BOND)=2304.020 E(ANGL)=2019.785 | | E(DIHE)=2314.786 E(IMPR)=308.488 E(VDW )=181.048 E(ELEC)=-15067.123 | | E(HARM)=0.000 E(CDIH)=11.979 E(NCS )=0.000 E(NOE )=31.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-590.779 E(kin)=7189.420 temperature=502.170 | | Etotal =-7780.199 grad(E)=35.880 E(BOND)=2276.426 E(ANGL)=2092.481 | | E(DIHE)=2342.344 E(IMPR)=297.446 E(VDW )=209.222 E(ELEC)=-15038.265 | | E(HARM)=0.000 E(CDIH)=17.852 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.145 E(kin)=66.441 temperature=4.641 | | Etotal =91.202 grad(E)=0.498 E(BOND)=51.340 E(ANGL)=50.497 | | E(DIHE)=36.447 E(IMPR)=5.579 E(VDW )=35.231 E(ELEC)=56.215 | | E(HARM)=0.000 E(CDIH)=5.126 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 | ------------------------------------------------------------------------------- NBONDS: found 571483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-733.676 E(kin)=7046.267 temperature=492.171 | | Etotal =-7779.944 grad(E)=35.998 E(BOND)=2320.356 E(ANGL)=2193.342 | | E(DIHE)=2272.927 E(IMPR)=285.250 E(VDW )=240.454 E(ELEC)=-15140.664 | | E(HARM)=0.000 E(CDIH)=18.756 E(NCS )=0.000 E(NOE )=29.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-722.691 E(kin)=7157.945 temperature=499.971 | | Etotal =-7880.636 grad(E)=35.734 E(BOND)=2263.037 E(ANGL)=2095.054 | | E(DIHE)=2293.519 E(IMPR)=295.389 E(VDW )=225.189 E(ELEC)=-15102.295 | | E(HARM)=0.000 E(CDIH)=18.545 E(NCS )=0.000 E(NOE )=30.926 | | 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)=33.345 E(kin)=61.194 temperature=4.274 | | Etotal =67.175 grad(E)=0.395 E(BOND)=48.849 E(ANGL)=47.789 | | E(DIHE)=22.718 E(IMPR)=13.546 E(VDW )=41.607 E(ELEC)=44.307 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=4.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-656.735 E(kin)=7173.683 temperature=501.070 | | Etotal =-7830.418 grad(E)=35.807 E(BOND)=2269.731 E(ANGL)=2093.768 | | E(DIHE)=2317.931 E(IMPR)=296.417 E(VDW )=217.205 E(ELEC)=-15070.280 | | E(HARM)=0.000 E(CDIH)=18.199 E(NCS )=0.000 E(NOE )=26.610 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=84.224 E(kin)=65.781 temperature=4.595 | | Etotal =94.536 grad(E)=0.455 E(BOND)=50.555 E(ANGL)=49.179 | | E(DIHE)=38.964 E(IMPR)=10.410 E(VDW )=39.369 E(ELEC)=59.888 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=6.850 | | 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 568582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-760.460 E(kin)=7177.625 temperature=501.346 | | Etotal =-7938.086 grad(E)=36.102 E(BOND)=2272.758 E(ANGL)=2085.899 | | E(DIHE)=2295.674 E(IMPR)=262.294 E(VDW )=282.259 E(ELEC)=-15181.430 | | E(HARM)=0.000 E(CDIH)=20.441 E(NCS )=0.000 E(NOE )=24.020 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-758.090 E(kin)=7165.845 temperature=500.523 | | Etotal =-7923.935 grad(E)=35.648 E(BOND)=2249.982 E(ANGL)=2060.559 | | E(DIHE)=2287.785 E(IMPR)=275.112 E(VDW )=229.419 E(ELEC)=-15075.264 | | E(HARM)=0.000 E(CDIH)=19.689 E(NCS )=0.000 E(NOE )=28.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.330 E(kin)=47.852 temperature=3.342 | | Etotal =46.252 grad(E)=0.308 E(BOND)=40.946 E(ANGL)=38.764 | | E(DIHE)=16.022 E(IMPR)=10.909 E(VDW )=35.227 E(ELEC)=60.749 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=6.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-690.520 E(kin)=7171.070 temperature=500.888 | | Etotal =-7861.590 grad(E)=35.754 E(BOND)=2263.148 E(ANGL)=2082.698 | | E(DIHE)=2307.883 E(IMPR)=289.316 E(VDW )=221.277 E(ELEC)=-15071.941 | | E(HARM)=0.000 E(CDIH)=18.696 E(NCS )=0.000 E(NOE )=27.334 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=84.556 E(kin)=60.512 temperature=4.227 | | Etotal =92.815 grad(E)=0.419 E(BOND)=48.471 E(ANGL)=48.562 | | E(DIHE)=36.051 E(IMPR)=14.587 E(VDW )=38.472 E(ELEC)=60.222 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=6.688 | | 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 565662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-818.698 E(kin)=7169.687 temperature=500.791 | | Etotal =-7988.385 grad(E)=35.761 E(BOND)=2224.907 E(ANGL)=2068.532 | | E(DIHE)=2272.809 E(IMPR)=273.901 E(VDW )=225.172 E(ELEC)=-15098.412 | | E(HARM)=0.000 E(CDIH)=23.634 E(NCS )=0.000 E(NOE )=21.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-809.583 E(kin)=7165.038 temperature=500.467 | | Etotal =-7974.622 grad(E)=35.563 E(BOND)=2246.859 E(ANGL)=2051.978 | | E(DIHE)=2274.086 E(IMPR)=274.531 E(VDW )=217.324 E(ELEC)=-15086.330 | | E(HARM)=0.000 E(CDIH)=19.300 E(NCS )=0.000 E(NOE )=27.630 | | 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)=20.665 E(kin)=47.916 temperature=3.347 | | Etotal =46.288 grad(E)=0.208 E(BOND)=32.304 E(ANGL)=27.312 | | E(DIHE)=9.377 E(IMPR)=8.379 E(VDW )=14.788 E(ELEC)=39.653 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=2.758 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-720.286 E(kin)=7169.562 temperature=500.783 | | Etotal =-7889.848 grad(E)=35.706 E(BOND)=2259.076 E(ANGL)=2075.018 | | E(DIHE)=2299.434 E(IMPR)=285.619 E(VDW )=220.288 E(ELEC)=-15075.538 | | E(HARM)=0.000 E(CDIH)=18.847 E(NCS )=0.000 E(NOE )=27.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.150 E(kin)=57.681 temperature=4.029 | | Etotal =96.913 grad(E)=0.386 E(BOND)=45.527 E(ANGL)=46.175 | | E(DIHE)=34.798 E(IMPR)=14.769 E(VDW )=34.171 E(ELEC)=56.142 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.02382 0.06997 -0.05605 ang. mom. [amu A/ps] : 141490.87075 112647.63596-137329.08622 kin. ener. [Kcal/mol] : 2.46935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-1122.011 E(kin)=6740.865 temperature=470.839 | | Etotal =-7862.876 grad(E)=35.277 E(BOND)=2181.714 E(ANGL)=2127.674 | | E(DIHE)=2272.809 E(IMPR)=383.461 E(VDW )=225.172 E(ELEC)=-15098.412 | | E(HARM)=0.000 E(CDIH)=23.634 E(NCS )=0.000 E(NOE )=21.073 | | 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 563844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1388.391 E(kin)=6895.323 temperature=481.627 | | Etotal =-8283.713 grad(E)=34.518 E(BOND)=2125.103 E(ANGL)=1945.444 | | E(DIHE)=2280.559 E(IMPR)=314.855 E(VDW )=223.054 E(ELEC)=-15222.635 | | E(HARM)=0.000 E(CDIH)=16.420 E(NCS )=0.000 E(NOE )=33.487 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1270.918 E(kin)=6836.301 temperature=477.505 | | Etotal =-8107.219 grad(E)=34.836 E(BOND)=2163.109 E(ANGL)=2005.126 | | E(DIHE)=2272.374 E(IMPR)=336.417 E(VDW )=229.606 E(ELEC)=-15161.350 | | E(HARM)=0.000 E(CDIH)=17.690 E(NCS )=0.000 E(NOE )=29.809 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.118 E(kin)=57.552 temperature=4.020 | | Etotal =93.413 grad(E)=0.533 E(BOND)=38.547 E(ANGL)=42.210 | | E(DIHE)=14.914 E(IMPR)=17.671 E(VDW )=23.387 E(ELEC)=51.854 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=6.764 | | 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 564143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1525.632 E(kin)=6807.325 temperature=475.481 | | Etotal =-8332.957 grad(E)=34.436 E(BOND)=2151.266 E(ANGL)=1933.475 | | E(DIHE)=2279.299 E(IMPR)=284.738 E(VDW )=227.891 E(ELEC)=-15254.446 | | E(HARM)=0.000 E(CDIH)=18.538 E(NCS )=0.000 E(NOE )=26.281 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1509.350 E(kin)=6815.136 temperature=476.026 | | Etotal =-8324.486 grad(E)=34.614 E(BOND)=2137.895 E(ANGL)=1940.113 | | E(DIHE)=2278.393 E(IMPR)=299.129 E(VDW )=201.461 E(ELEC)=-15229.205 | | E(HARM)=0.000 E(CDIH)=21.104 E(NCS )=0.000 E(NOE )=26.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.278 E(kin)=62.123 temperature=4.339 | | Etotal =75.695 grad(E)=0.419 E(BOND)=37.863 E(ANGL)=41.283 | | E(DIHE)=11.038 E(IMPR)=12.233 E(VDW )=27.930 E(ELEC)=45.019 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=4.615 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1390.134 E(kin)=6825.719 temperature=476.766 | | Etotal =-8215.852 grad(E)=34.725 E(BOND)=2150.502 E(ANGL)=1972.620 | | E(DIHE)=2275.384 E(IMPR)=317.773 E(VDW )=215.534 E(ELEC)=-15195.278 | | E(HARM)=0.000 E(CDIH)=19.397 E(NCS )=0.000 E(NOE )=28.217 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.416 E(kin)=60.809 temperature=4.247 | | Etotal =137.946 grad(E)=0.492 E(BOND)=40.233 E(ANGL)=52.912 | | E(DIHE)=13.461 E(IMPR)=24.053 E(VDW )=29.352 E(ELEC)=59.235 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=6.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1438.319 E(kin)=6859.129 temperature=479.099 | | Etotal =-8297.448 grad(E)=34.278 E(BOND)=2131.858 E(ANGL)=1957.583 | | E(DIHE)=2276.062 E(IMPR)=275.638 E(VDW )=223.438 E(ELEC)=-15208.893 | | E(HARM)=0.000 E(CDIH)=21.682 E(NCS )=0.000 E(NOE )=25.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1489.473 E(kin)=6790.518 temperature=474.307 | | Etotal =-8279.990 grad(E)=34.649 E(BOND)=2141.432 E(ANGL)=1958.236 | | E(DIHE)=2278.620 E(IMPR)=286.872 E(VDW )=238.137 E(ELEC)=-15230.441 | | E(HARM)=0.000 E(CDIH)=21.250 E(NCS )=0.000 E(NOE )=25.904 | | 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)=26.560 E(kin)=34.193 temperature=2.388 | | Etotal =44.830 grad(E)=0.298 E(BOND)=31.818 E(ANGL)=23.784 | | E(DIHE)=4.983 E(IMPR)=8.882 E(VDW )=25.763 E(ELEC)=50.499 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=6.001 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1423.247 E(kin)=6813.985 temperature=475.946 | | Etotal =-8237.232 grad(E)=34.699 E(BOND)=2147.479 E(ANGL)=1967.825 | | E(DIHE)=2276.462 E(IMPR)=307.472 E(VDW )=223.068 E(ELEC)=-15206.999 | | E(HARM)=0.000 E(CDIH)=20.015 E(NCS )=0.000 E(NOE )=27.446 | | 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 150 steps ----------------------- | E(kin)+E(total)=123.291 E(kin)=55.949 temperature=3.908 | | Etotal =119.457 grad(E)=0.438 E(BOND)=37.880 E(ANGL)=45.836 | | E(DIHE)=11.463 E(IMPR)=24.984 E(VDW )=30.152 E(ELEC)=58.856 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=6.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1548.371 E(kin)=6908.968 temperature=482.580 | | Etotal =-8457.339 grad(E)=34.251 E(BOND)=2112.907 E(ANGL)=1934.547 | | E(DIHE)=2310.513 E(IMPR)=279.987 E(VDW )=190.862 E(ELEC)=-15333.801 | | E(HARM)=0.000 E(CDIH)=22.134 E(NCS )=0.000 E(NOE )=25.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1487.021 E(kin)=6816.227 temperature=476.103 | | Etotal =-8303.248 grad(E)=34.651 E(BOND)=2145.722 E(ANGL)=1962.769 | | E(DIHE)=2293.858 E(IMPR)=284.050 E(VDW )=264.969 E(ELEC)=-15308.918 | | E(HARM)=0.000 E(CDIH)=18.312 E(NCS )=0.000 E(NOE )=35.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.922 E(kin)=42.906 temperature=2.997 | | Etotal =54.027 grad(E)=0.221 E(BOND)=34.550 E(ANGL)=36.389 | | E(DIHE)=12.382 E(IMPR)=8.543 E(VDW )=28.925 E(ELEC)=58.697 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=8.488 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1439.190 E(kin)=6814.545 temperature=475.985 | | Etotal =-8253.736 grad(E)=34.687 E(BOND)=2147.040 E(ANGL)=1966.561 | | E(DIHE)=2280.811 E(IMPR)=301.617 E(VDW )=233.543 E(ELEC)=-15232.478 | | E(HARM)=0.000 E(CDIH)=19.589 E(NCS )=0.000 E(NOE )=29.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.231 E(kin)=52.999 temperature=3.702 | | Etotal =110.677 grad(E)=0.396 E(BOND)=37.083 E(ANGL)=43.722 | | E(DIHE)=13.915 E(IMPR)=24.274 E(VDW )=34.931 E(ELEC)=73.532 | | E(HARM)=0.000 E(CDIH)=4.809 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.00670 0.05000 -0.02225 ang. mom. [amu A/ps] :-199190.01166 -42793.11910 138154.39055 kin. ener. [Kcal/mol] : 0.87234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-1852.553 E(kin)=6477.920 temperature=452.472 | | Etotal =-8330.473 grad(E)=33.826 E(BOND)=2074.044 E(ANGL)=1988.281 | | E(DIHE)=2310.513 E(IMPR)=391.981 E(VDW )=190.862 E(ELEC)=-15333.801 | | E(HARM)=0.000 E(CDIH)=22.134 E(NCS )=0.000 E(NOE )=25.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2144.039 E(kin)=6394.694 temperature=446.659 | | Etotal =-8538.733 grad(E)=33.901 E(BOND)=2144.680 E(ANGL)=1855.894 | | E(DIHE)=2270.603 E(IMPR)=330.531 E(VDW )=210.505 E(ELEC)=-15396.786 | | E(HARM)=0.000 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=27.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2035.064 E(kin)=6477.003 temperature=452.408 | | Etotal =-8512.067 grad(E)=33.854 E(BOND)=2106.169 E(ANGL)=1862.520 | | E(DIHE)=2282.624 E(IMPR)=350.488 E(VDW )=175.003 E(ELEC)=-15336.309 | | E(HARM)=0.000 E(CDIH)=16.902 E(NCS )=0.000 E(NOE )=30.536 | | 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)=85.395 E(kin)=43.366 temperature=3.029 | | Etotal =75.090 grad(E)=0.206 E(BOND)=36.996 E(ANGL)=38.505 | | E(DIHE)=8.606 E(IMPR)=22.373 E(VDW )=17.093 E(ELEC)=35.113 | | E(HARM)=0.000 E(CDIH)=3.106 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 567492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2170.078 E(kin)=6477.970 temperature=452.476 | | Etotal =-8648.048 grad(E)=33.600 E(BOND)=2073.184 E(ANGL)=1770.052 | | E(DIHE)=2269.902 E(IMPR)=332.541 E(VDW )=336.400 E(ELEC)=-15476.364 | | E(HARM)=0.000 E(CDIH)=24.449 E(NCS )=0.000 E(NOE )=21.787 | | 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)=-2145.029 E(kin)=6448.294 temperature=450.403 | | Etotal =-8593.323 grad(E)=33.649 E(BOND)=2095.353 E(ANGL)=1836.907 | | E(DIHE)=2286.145 E(IMPR)=331.740 E(VDW )=253.427 E(ELEC)=-15444.145 | | E(HARM)=0.000 E(CDIH)=18.729 E(NCS )=0.000 E(NOE )=28.521 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.136 E(kin)=37.512 temperature=2.620 | | Etotal =40.105 grad(E)=0.164 E(BOND)=36.562 E(ANGL)=27.614 | | E(DIHE)=11.049 E(IMPR)=10.464 E(VDW )=32.006 E(ELEC)=32.564 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=5.269 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2090.047 E(kin)=6462.649 temperature=451.406 | | Etotal =-8552.695 grad(E)=33.751 E(BOND)=2100.761 E(ANGL)=1849.714 | | E(DIHE)=2284.384 E(IMPR)=341.114 E(VDW )=214.215 E(ELEC)=-15390.227 | | E(HARM)=0.000 E(CDIH)=17.815 E(NCS )=0.000 E(NOE )=29.528 | | 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 100 steps ----------------------- | E(kin)+E(total)=82.778 E(kin)=43.011 temperature=3.004 | | Etotal =72.623 grad(E)=0.213 E(BOND)=37.175 E(ANGL)=35.869 | | E(DIHE)=10.059 E(IMPR)=19.821 E(VDW )=46.860 E(ELEC)=63.670 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=5.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2152.071 E(kin)=6378.806 temperature=445.549 | | Etotal =-8530.877 grad(E)=33.541 E(BOND)=2018.398 E(ANGL)=1909.927 | | E(DIHE)=2276.002 E(IMPR)=338.229 E(VDW )=349.442 E(ELEC)=-15465.819 | | E(HARM)=0.000 E(CDIH)=13.138 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.067 E(kin)=6437.155 temperature=449.625 | | Etotal =-8660.222 grad(E)=33.458 E(BOND)=2078.429 E(ANGL)=1822.604 | | E(DIHE)=2277.380 E(IMPR)=328.587 E(VDW )=295.890 E(ELEC)=-15509.569 | | E(HARM)=0.000 E(CDIH)=19.673 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 50 steps ----------------------- | E(kin)+E(total)=36.812 E(kin)=41.435 temperature=2.894 | | Etotal =57.609 grad(E)=0.120 E(BOND)=40.216 E(ANGL)=32.637 | | E(DIHE)=7.652 E(IMPR)=4.810 E(VDW )=22.562 E(ELEC)=28.837 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=6.157 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2134.387 E(kin)=6454.151 temperature=450.812 | | Etotal =-8588.537 grad(E)=33.654 E(BOND)=2093.317 E(ANGL)=1840.677 | | E(DIHE)=2282.050 E(IMPR)=336.939 E(VDW )=241.440 E(ELEC)=-15430.008 | | E(HARM)=0.000 E(CDIH)=18.435 E(NCS )=0.000 E(NOE )=28.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.615 E(kin)=44.159 temperature=3.084 | | Etotal =84.803 grad(E)=0.232 E(BOND)=39.639 E(ANGL)=37.096 | | E(DIHE)=9.893 E(IMPR)=17.450 E(VDW )=55.821 E(ELEC)=78.388 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=5.684 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2239.789 E(kin)=6350.626 temperature=443.581 | | Etotal =-8590.415 grad(E)=33.906 E(BOND)=2054.022 E(ANGL)=1897.698 | | E(DIHE)=2279.316 E(IMPR)=359.145 E(VDW )=268.399 E(ELEC)=-15491.622 | | E(HARM)=0.000 E(CDIH)=14.349 E(NCS )=0.000 E(NOE )=28.278 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2189.200 E(kin)=6453.656 temperature=450.778 | | Etotal =-8642.856 grad(E)=33.511 E(BOND)=2079.272 E(ANGL)=1849.011 | | E(DIHE)=2274.969 E(IMPR)=342.357 E(VDW )=273.421 E(ELEC)=-15508.121 | | E(HARM)=0.000 E(CDIH)=16.492 E(NCS )=0.000 E(NOE )=29.744 | | 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)=45.911 E(kin)=33.160 temperature=2.316 | | Etotal =52.995 grad(E)=0.196 E(BOND)=34.346 E(ANGL)=28.412 | | E(DIHE)=7.626 E(IMPR)=8.487 E(VDW )=46.793 E(ELEC)=25.993 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=5.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2148.090 E(kin)=6454.027 temperature=450.804 | | Etotal =-8602.117 grad(E)=33.618 E(BOND)=2089.806 E(ANGL)=1842.760 | | E(DIHE)=2280.279 E(IMPR)=338.293 E(VDW )=249.435 E(ELEC)=-15449.536 | | E(HARM)=0.000 E(CDIH)=17.949 E(NCS )=0.000 E(NOE )=28.896 | | 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 200 steps ----------------------- | E(kin)+E(total)=88.342 E(kin)=41.683 temperature=2.911 | | Etotal =81.542 grad(E)=0.232 E(BOND)=38.863 E(ANGL)=35.312 | | E(DIHE)=9.866 E(IMPR)=15.871 E(VDW )=55.463 E(ELEC)=76.951 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=5.682 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.09804 0.02237 -0.02091 ang. mom. [amu A/ps] : 125566.02878-154468.26683 -64182.11231 kin. ener. [Kcal/mol] : 3.02773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-2294.000 E(kin)=6137.545 temperature=428.698 | | Etotal =-8431.545 grad(E)=33.593 E(BOND)=2015.590 E(ANGL)=1951.342 | | E(DIHE)=2279.316 E(IMPR)=502.803 E(VDW )=268.399 E(ELEC)=-15491.622 | | E(HARM)=0.000 E(CDIH)=14.349 E(NCS )=0.000 E(NOE )=28.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2793.739 E(kin)=6085.163 temperature=425.039 | | Etotal =-8878.902 grad(E)=32.891 E(BOND)=1977.072 E(ANGL)=1814.523 | | E(DIHE)=2287.114 E(IMPR)=355.720 E(VDW )=255.057 E(ELEC)=-15615.044 | | E(HARM)=0.000 E(CDIH)=16.261 E(NCS )=0.000 E(NOE )=30.394 | | 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)=-2608.959 E(kin)=6144.307 temperature=429.170 | | Etotal =-8753.266 grad(E)=33.288 E(BOND)=2035.533 E(ANGL)=1813.096 | | E(DIHE)=2281.570 E(IMPR)=400.753 E(VDW )=271.513 E(ELEC)=-15606.278 | | E(HARM)=0.000 E(CDIH)=17.810 E(NCS )=0.000 E(NOE )=32.738 | | 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)=160.845 E(kin)=59.386 temperature=4.148 | | Etotal =140.832 grad(E)=0.352 E(BOND)=46.520 E(ANGL)=63.036 | | E(DIHE)=9.739 E(IMPR)=32.280 E(VDW )=13.153 E(ELEC)=54.788 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=5.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2936.138 E(kin)=6168.606 temperature=430.867 | | Etotal =-9104.744 grad(E)=32.603 E(BOND)=2027.612 E(ANGL)=1720.577 | | E(DIHE)=2286.938 E(IMPR)=330.006 E(VDW )=279.818 E(ELEC)=-15804.407 | | E(HARM)=0.000 E(CDIH)=24.529 E(NCS )=0.000 E(NOE )=30.183 | | 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)=-2876.309 E(kin)=6104.566 temperature=426.394 | | Etotal =-8980.875 grad(E)=32.910 E(BOND)=2010.748 E(ANGL)=1779.351 | | E(DIHE)=2283.250 E(IMPR)=355.251 E(VDW )=283.727 E(ELEC)=-15737.033 | | E(HARM)=0.000 E(CDIH)=19.161 E(NCS )=0.000 E(NOE )=24.670 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.448 E(kin)=50.966 temperature=3.560 | | Etotal =68.821 grad(E)=0.253 E(BOND)=42.127 E(ANGL)=39.931 | | E(DIHE)=9.731 E(IMPR)=8.744 E(VDW )=23.768 E(ELEC)=57.148 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=2.023 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2742.634 E(kin)=6124.436 temperature=427.782 | | Etotal =-8867.070 grad(E)=33.099 E(BOND)=2023.141 E(ANGL)=1796.223 | | E(DIHE)=2282.410 E(IMPR)=378.002 E(VDW )=277.620 E(ELEC)=-15671.656 | | E(HARM)=0.000 E(CDIH)=18.485 E(NCS )=0.000 E(NOE )=28.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.838 E(kin)=58.796 temperature=4.107 | | Etotal =158.860 grad(E)=0.360 E(BOND)=46.076 E(ANGL)=55.396 | | E(DIHE)=9.771 E(IMPR)=32.815 E(VDW )=20.156 E(ELEC)=86.070 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=5.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3076.054 E(kin)=6162.756 temperature=430.459 | | Etotal =-9238.810 grad(E)=32.714 E(BOND)=1966.016 E(ANGL)=1749.006 | | E(DIHE)=2271.076 E(IMPR)=336.583 E(VDW )=331.121 E(ELEC)=-15939.253 | | E(HARM)=0.000 E(CDIH)=18.828 E(NCS )=0.000 E(NOE )=27.813 | | 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)=-3011.172 E(kin)=6102.323 temperature=426.238 | | Etotal =-9113.495 grad(E)=32.770 E(BOND)=1997.517 E(ANGL)=1754.998 | | E(DIHE)=2278.127 E(IMPR)=343.442 E(VDW )=302.332 E(ELEC)=-15839.860 | | E(HARM)=0.000 E(CDIH)=18.591 E(NCS )=0.000 E(NOE )=31.357 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.591 E(kin)=38.204 temperature=2.668 | | Etotal =47.043 grad(E)=0.160 E(BOND)=42.443 E(ANGL)=37.842 | | E(DIHE)=9.062 E(IMPR)=11.120 E(VDW )=25.502 E(ELEC)=51.328 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=6.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2832.147 E(kin)=6117.065 temperature=427.267 | | Etotal =-8949.212 grad(E)=32.989 E(BOND)=2014.599 E(ANGL)=1782.481 | | E(DIHE)=2280.982 E(IMPR)=366.482 E(VDW )=285.857 E(ELEC)=-15727.724 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=29.589 | | 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)=194.573 E(kin)=53.850 temperature=3.761 | | Etotal =176.229 grad(E)=0.345 E(BOND)=46.494 E(ANGL)=53.859 | | E(DIHE)=9.752 E(IMPR)=32.008 E(VDW )=24.967 E(ELEC)=110.019 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=6.105 | | 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 571182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2999.779 E(kin)=6126.039 temperature=427.894 | | Etotal =-9125.818 grad(E)=32.677 E(BOND)=1979.978 E(ANGL)=1735.237 | | E(DIHE)=2295.716 E(IMPR)=398.778 E(VDW )=413.986 E(ELEC)=-15999.247 | | E(HARM)=0.000 E(CDIH)=15.810 E(NCS )=0.000 E(NOE )=33.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3067.664 E(kin)=6074.042 temperature=424.262 | | Etotal =-9141.706 grad(E)=32.695 E(BOND)=1994.489 E(ANGL)=1751.332 | | E(DIHE)=2281.953 E(IMPR)=359.030 E(VDW )=392.885 E(ELEC)=-15970.191 | | E(HARM)=0.000 E(CDIH)=15.398 E(NCS )=0.000 E(NOE )=33.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.718 E(kin)=35.967 temperature=2.512 | | Etotal =52.759 grad(E)=0.160 E(BOND)=40.743 E(ANGL)=41.053 | | E(DIHE)=16.455 E(IMPR)=17.193 E(VDW )=35.267 E(ELEC)=39.918 | | E(HARM)=0.000 E(CDIH)=3.687 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 200 steps ----------------------------- | E(kin)+E(total)=-2891.026 E(kin)=6106.309 temperature=426.516 | | Etotal =-8997.335 grad(E)=32.916 E(BOND)=2009.572 E(ANGL)=1774.694 | | E(DIHE)=2281.225 E(IMPR)=364.619 E(VDW )=312.614 E(ELEC)=-15788.341 | | E(HARM)=0.000 E(CDIH)=17.740 E(NCS )=0.000 E(NOE )=30.541 | | 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 200 steps ----------------------- | E(kin)+E(total)=197.864 E(kin)=53.342 temperature=3.726 | | Etotal =175.886 grad(E)=0.334 E(BOND)=45.958 E(ANGL)=52.715 | | E(DIHE)=11.798 E(IMPR)=29.201 E(VDW )=54.095 E(ELEC)=143.177 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=5.741 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.05805 0.01427 -0.00071 ang. mom. [amu A/ps] : 102592.45869 -97418.37942-149477.71377 kin. ener. [Kcal/mol] : 1.02579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-3166.763 E(kin)=5785.303 temperature=404.094 | | Etotal =-8952.066 grad(E)=32.465 E(BOND)=1945.180 E(ANGL)=1784.277 | | E(DIHE)=2295.716 E(IMPR)=558.289 E(VDW )=413.986 E(ELEC)=-15999.247 | | E(HARM)=0.000 E(CDIH)=15.810 E(NCS )=0.000 E(NOE )=33.924 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3784.178 E(kin)=5833.600 temperature=407.468 | | Etotal =-9617.778 grad(E)=30.962 E(BOND)=1887.674 E(ANGL)=1595.863 | | E(DIHE)=2270.191 E(IMPR)=360.664 E(VDW )=339.668 E(ELEC)=-16118.408 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=33.587 | | 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)=-3538.278 E(kin)=5802.876 temperature=405.322 | | Etotal =-9341.154 grad(E)=31.804 E(BOND)=1918.919 E(ANGL)=1702.526 | | E(DIHE)=2284.583 E(IMPR)=406.239 E(VDW )=357.264 E(ELEC)=-16060.618 | | E(HARM)=0.000 E(CDIH)=15.038 E(NCS )=0.000 E(NOE )=34.895 | | 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)=189.005 E(kin)=42.753 temperature=2.986 | | Etotal =167.644 grad(E)=0.392 E(BOND)=32.335 E(ANGL)=57.371 | | E(DIHE)=8.592 E(IMPR)=43.411 E(VDW )=54.584 E(ELEC)=29.250 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=6.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3884.422 E(kin)=5755.707 temperature=402.027 | | Etotal =-9640.129 grad(E)=31.119 E(BOND)=1901.266 E(ANGL)=1641.615 | | E(DIHE)=2268.620 E(IMPR)=353.807 E(VDW )=426.270 E(ELEC)=-16293.806 | | E(HARM)=0.000 E(CDIH)=25.478 E(NCS )=0.000 E(NOE )=36.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3848.063 E(kin)=5737.205 temperature=400.735 | | Etotal =-9585.268 grad(E)=31.392 E(BOND)=1891.773 E(ANGL)=1664.444 | | E(DIHE)=2268.325 E(IMPR)=354.328 E(VDW )=374.691 E(ELEC)=-16190.273 | | E(HARM)=0.000 E(CDIH)=18.790 E(NCS )=0.000 E(NOE )=32.654 | | 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)=17.778 E(kin)=28.111 temperature=1.964 | | Etotal =30.422 grad(E)=0.245 E(BOND)=25.911 E(ANGL)=33.287 | | E(DIHE)=6.916 E(IMPR)=13.143 E(VDW )=20.863 E(ELEC)=45.583 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=3.186 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3693.171 E(kin)=5770.041 temperature=403.028 | | Etotal =-9463.211 grad(E)=31.598 E(BOND)=1905.346 E(ANGL)=1683.485 | | E(DIHE)=2276.454 E(IMPR)=380.284 E(VDW )=365.978 E(ELEC)=-16125.446 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=33.774 | | 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)=204.966 E(kin)=48.859 temperature=3.413 | | Etotal =171.502 grad(E)=0.387 E(BOND)=32.291 E(ANGL)=50.619 | | E(DIHE)=11.265 E(IMPR)=41.259 E(VDW )=42.229 E(ELEC)=75.294 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=5.347 | | 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 572721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3878.543 E(kin)=5705.521 temperature=398.522 | | Etotal =-9584.064 grad(E)=31.557 E(BOND)=1899.944 E(ANGL)=1658.476 | | E(DIHE)=2280.267 E(IMPR)=375.392 E(VDW )=341.748 E(ELEC)=-16183.511 | | E(HARM)=0.000 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=33.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3881.877 E(kin)=5725.799 temperature=399.938 | | Etotal =-9607.676 grad(E)=31.363 E(BOND)=1893.094 E(ANGL)=1662.216 | | E(DIHE)=2278.990 E(IMPR)=357.633 E(VDW )=390.578 E(ELEC)=-16237.267 | | E(HARM)=0.000 E(CDIH)=17.623 E(NCS )=0.000 E(NOE )=29.458 | | 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)=13.052 E(kin)=28.239 temperature=1.972 | | Etotal =29.332 grad(E)=0.172 E(BOND)=28.314 E(ANGL)=18.879 | | E(DIHE)=5.716 E(IMPR)=9.942 E(VDW )=37.607 E(ELEC)=40.384 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=5.741 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3756.073 E(kin)=5755.293 temperature=401.998 | | Etotal =-9511.366 grad(E)=31.519 E(BOND)=1901.262 E(ANGL)=1676.395 | | E(DIHE)=2277.299 E(IMPR)=372.733 E(VDW )=374.178 E(ELEC)=-16162.719 | | E(HARM)=0.000 E(CDIH)=17.150 E(NCS )=0.000 E(NOE )=32.335 | | 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)=189.678 E(kin)=47.877 temperature=3.344 | | Etotal =156.631 grad(E)=0.349 E(BOND)=31.555 E(ANGL)=43.904 | | E(DIHE)=9.845 E(IMPR)=35.803 E(VDW )=42.365 E(ELEC)=84.272 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=5.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3904.063 E(kin)=5705.091 temperature=398.492 | | Etotal =-9609.154 grad(E)=31.322 E(BOND)=1896.195 E(ANGL)=1659.244 | | E(DIHE)=2261.048 E(IMPR)=346.348 E(VDW )=371.687 E(ELEC)=-16179.927 | | E(HARM)=0.000 E(CDIH)=14.249 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)=-3877.487 E(kin)=5729.191 temperature=400.175 | | Etotal =-9606.678 grad(E)=31.342 E(BOND)=1885.506 E(ANGL)=1655.822 | | E(DIHE)=2269.101 E(IMPR)=359.752 E(VDW )=377.770 E(ELEC)=-16199.294 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=28.926 | | 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)=20.298 E(kin)=36.876 temperature=2.576 | | Etotal =40.278 grad(E)=0.233 E(BOND)=36.292 E(ANGL)=29.725 | | E(DIHE)=7.695 E(IMPR)=11.758 E(VDW )=31.780 E(ELEC)=30.724 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=6.015 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3786.426 E(kin)=5748.768 temperature=401.542 | | Etotal =-9535.194 grad(E)=31.475 E(BOND)=1897.323 E(ANGL)=1671.252 | | E(DIHE)=2275.250 E(IMPR)=369.488 E(VDW )=375.076 E(ELEC)=-16171.863 | | E(HARM)=0.000 E(CDIH)=16.798 E(NCS )=0.000 E(NOE )=31.483 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.772 E(kin)=46.764 temperature=3.266 | | Etotal =143.209 grad(E)=0.333 E(BOND)=33.505 E(ANGL)=41.784 | | E(DIHE)=10.005 E(IMPR)=32.055 E(VDW )=40.012 E(ELEC)=76.244 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=6.072 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.01820 0.01933 0.03080 ang. mom. [amu A/ps] : 37589.94413-132126.17019 166623.95453 kin. ener. [Kcal/mol] : 0.47450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-3993.331 E(kin)=5464.568 temperature=381.691 | | Etotal =-9457.899 grad(E)=31.157 E(BOND)=1862.125 E(ANGL)=1706.030 | | E(DIHE)=2261.048 E(IMPR)=484.887 E(VDW )=371.687 E(ELEC)=-16179.927 | | E(HARM)=0.000 E(CDIH)=14.249 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 | ------------------------------------------------------------------------------- NBONDS: found 575354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4521.499 E(kin)=5391.442 temperature=376.584 | | Etotal =-9912.941 grad(E)=30.336 E(BOND)=1839.910 E(ANGL)=1570.934 | | E(DIHE)=2257.396 E(IMPR)=335.803 E(VDW )=482.655 E(ELEC)=-16439.888 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=29.770 | | 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)=-4350.583 E(kin)=5432.129 temperature=379.426 | | Etotal =-9782.713 grad(E)=30.507 E(BOND)=1830.911 E(ANGL)=1607.154 | | E(DIHE)=2267.496 E(IMPR)=380.262 E(VDW )=379.036 E(ELEC)=-16293.722 | | E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=31.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.436 E(kin)=55.068 temperature=3.846 | | Etotal =115.413 grad(E)=0.219 E(BOND)=48.897 E(ANGL)=37.728 | | E(DIHE)=8.082 E(IMPR)=34.003 E(VDW )=38.019 E(ELEC)=78.404 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=2.727 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4708.615 E(kin)=5442.196 temperature=380.129 | | Etotal =-10150.810 grad(E)=29.845 E(BOND)=1825.493 E(ANGL)=1490.587 | | E(DIHE)=2269.379 E(IMPR)=347.799 E(VDW )=511.824 E(ELEC)=-16642.456 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=30.956 | | 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)=-4615.945 E(kin)=5392.625 temperature=376.666 | | Etotal =-10008.571 grad(E)=30.176 E(BOND)=1810.656 E(ANGL)=1538.318 | | E(DIHE)=2272.819 E(IMPR)=346.815 E(VDW )=482.103 E(ELEC)=-16504.114 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=28.910 | | 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)=59.482 E(kin)=32.583 temperature=2.276 | | Etotal =68.313 grad(E)=0.150 E(BOND)=40.504 E(ANGL)=27.992 | | E(DIHE)=6.390 E(IMPR)=14.840 E(VDW )=30.157 E(ELEC)=68.166 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4483.264 E(kin)=5412.377 temperature=378.046 | | Etotal =-9895.642 grad(E)=30.342 E(BOND)=1820.784 E(ANGL)=1572.736 | | E(DIHE)=2270.157 E(IMPR)=363.538 E(VDW )=430.569 E(ELEC)=-16398.918 | | E(HARM)=0.000 E(CDIH)=15.506 E(NCS )=0.000 E(NOE )=29.985 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.182 E(kin)=49.368 temperature=3.448 | | Etotal =147.467 grad(E)=0.250 E(BOND)=46.025 E(ANGL)=47.834 | | E(DIHE)=7.756 E(IMPR)=31.111 E(VDW )=61.912 E(ELEC)=128.309 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=3.228 | | 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 576766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4768.803 E(kin)=5372.332 temperature=375.249 | | Etotal =-10141.134 grad(E)=29.984 E(BOND)=1859.371 E(ANGL)=1456.341 | | E(DIHE)=2309.610 E(IMPR)=342.566 E(VDW )=492.570 E(ELEC)=-16640.904 | | E(HARM)=0.000 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=25.199 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4733.184 E(kin)=5374.081 temperature=375.371 | | Etotal =-10107.266 grad(E)=30.024 E(BOND)=1796.401 E(ANGL)=1510.797 | | E(DIHE)=2281.659 E(IMPR)=342.763 E(VDW )=476.312 E(ELEC)=-16560.794 | | E(HARM)=0.000 E(CDIH)=16.143 E(NCS )=0.000 E(NOE )=29.454 | | 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)=24.235 E(kin)=29.867 temperature=2.086 | | Etotal =37.820 grad(E)=0.178 E(BOND)=42.357 E(ANGL)=33.466 | | E(DIHE)=12.996 E(IMPR)=16.052 E(VDW )=32.840 E(ELEC)=41.704 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=4.311 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4566.571 E(kin)=5399.612 temperature=377.154 | | Etotal =-9966.183 grad(E)=30.236 E(BOND)=1812.656 E(ANGL)=1552.090 | | E(DIHE)=2273.991 E(IMPR)=356.613 E(VDW )=445.817 E(ELEC)=-16452.877 | | E(HARM)=0.000 E(CDIH)=15.718 E(NCS )=0.000 E(NOE )=29.808 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.836 E(kin)=47.414 temperature=3.312 | | Etotal =157.881 grad(E)=0.273 E(BOND)=46.286 E(ANGL)=52.452 | | E(DIHE)=11.216 E(IMPR)=28.759 E(VDW )=58.137 E(ELEC)=131.826 | | E(HARM)=0.000 E(CDIH)=3.517 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 | ------------------------------------------------------------------------------- NBONDS: found 578372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4765.082 E(kin)=5369.805 temperature=375.072 | | Etotal =-10134.886 grad(E)=29.892 E(BOND)=1821.710 E(ANGL)=1513.908 | | E(DIHE)=2264.594 E(IMPR)=359.580 E(VDW )=499.695 E(ELEC)=-16640.376 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=34.085 | | 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)=-4771.763 E(kin)=5368.612 temperature=374.989 | | Etotal =-10140.375 grad(E)=29.958 E(BOND)=1789.024 E(ANGL)=1529.827 | | E(DIHE)=2283.463 E(IMPR)=332.068 E(VDW )=449.572 E(ELEC)=-16570.510 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=31.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.690 E(kin)=25.822 temperature=1.804 | | Etotal =26.927 grad(E)=0.214 E(BOND)=44.508 E(ANGL)=30.405 | | E(DIHE)=16.011 E(IMPR)=10.621 E(VDW )=22.743 E(ELEC)=39.260 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=5.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4617.869 E(kin)=5391.862 temperature=376.613 | | Etotal =-10009.731 grad(E)=30.166 E(BOND)=1806.748 E(ANGL)=1546.524 | | E(DIHE)=2276.359 E(IMPR)=350.477 E(VDW )=446.756 E(ELEC)=-16482.285 | | E(HARM)=0.000 E(CDIH)=15.336 E(NCS )=0.000 E(NOE )=30.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.900 E(kin)=45.088 temperature=3.149 | | Etotal =156.734 grad(E)=0.286 E(BOND)=46.976 E(ANGL)=48.862 | | E(DIHE)=13.239 E(IMPR)=27.595 E(VDW )=51.642 E(ELEC)=126.545 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=4.135 | | 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] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.02858 0.02335 -0.05186 ang. mom. [amu A/ps] : 89274.12155 70159.07497 -6367.42416 kin. ener. [Kcal/mol] : 1.16289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-4970.000 E(kin)=5005.867 temperature=349.652 | | Etotal =-9975.867 grad(E)=29.833 E(BOND)=1790.056 E(ANGL)=1560.749 | | E(DIHE)=2264.594 E(IMPR)=503.413 E(VDW )=499.695 E(ELEC)=-16640.376 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=34.085 | | 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 579194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5477.750 E(kin)=5004.393 temperature=349.549 | | Etotal =-10482.143 grad(E)=29.103 E(BOND)=1807.871 E(ANGL)=1401.195 | | E(DIHE)=2280.953 E(IMPR)=318.682 E(VDW )=460.914 E(ELEC)=-16792.687 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=29.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.598 E(kin)=5073.156 temperature=354.352 | | Etotal =-10359.754 grad(E)=29.249 E(BOND)=1735.153 E(ANGL)=1464.614 | | E(DIHE)=2277.471 E(IMPR)=348.508 E(VDW )=466.004 E(ELEC)=-16698.792 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=31.246 | | 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 50 steps ----------------------- | E(kin)+E(total)=166.511 E(kin)=42.264 temperature=2.952 | | Etotal =142.148 grad(E)=0.274 E(BOND)=51.504 E(ANGL)=46.703 | | E(DIHE)=6.109 E(IMPR)=43.641 E(VDW )=11.727 E(ELEC)=54.491 | | E(HARM)=0.000 E(CDIH)=4.489 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 | ------------------------------------------------------------------------------- NBONDS: found 579068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5532.006 E(kin)=5040.174 temperature=352.048 | | Etotal =-10572.179 grad(E)=28.780 E(BOND)=1764.593 E(ANGL)=1392.149 | | E(DIHE)=2274.319 E(IMPR)=359.873 E(VDW )=486.399 E(ELEC)=-16902.271 | | E(HARM)=0.000 E(CDIH)=20.219 E(NCS )=0.000 E(NOE )=32.540 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5530.069 E(kin)=5017.918 temperature=350.494 | | Etotal =-10547.987 grad(E)=28.904 E(BOND)=1714.197 E(ANGL)=1426.988 | | E(DIHE)=2272.245 E(IMPR)=335.783 E(VDW )=482.310 E(ELEC)=-16831.585 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=35.152 | | 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)=30.372 E(kin)=27.567 temperature=1.926 | | Etotal =35.453 grad(E)=0.198 E(BOND)=52.600 E(ANGL)=21.691 | | E(DIHE)=7.746 E(IMPR)=11.426 E(VDW )=10.469 E(ELEC)=52.661 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=4.833 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5408.333 E(kin)=5045.537 temperature=352.423 | | Etotal =-10453.870 grad(E)=29.076 E(BOND)=1724.675 E(ANGL)=1445.801 | | E(DIHE)=2274.858 E(IMPR)=342.145 E(VDW )=474.157 E(ELEC)=-16765.189 | | E(HARM)=0.000 E(CDIH)=16.483 E(NCS )=0.000 E(NOE )=33.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.716 E(kin)=45.121 temperature=3.152 | | Etotal =139.962 grad(E)=0.295 E(BOND)=53.099 E(ANGL)=40.985 | | E(DIHE)=7.449 E(IMPR)=32.527 E(VDW )=13.785 E(ELEC)=85.321 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=5.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5605.355 E(kin)=5063.468 temperature=353.675 | | Etotal =-10668.823 grad(E)=28.554 E(BOND)=1770.484 E(ANGL)=1409.319 | | E(DIHE)=2249.335 E(IMPR)=322.812 E(VDW )=544.935 E(ELEC)=-17019.236 | | E(HARM)=0.000 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=39.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5548.103 E(kin)=5020.329 temperature=350.662 | | Etotal =-10568.432 grad(E)=28.907 E(BOND)=1707.642 E(ANGL)=1437.711 | | E(DIHE)=2264.692 E(IMPR)=334.343 E(VDW )=528.636 E(ELEC)=-16888.621 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=29.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.611 E(kin)=29.365 temperature=2.051 | | Etotal =41.865 grad(E)=0.217 E(BOND)=42.616 E(ANGL)=27.089 | | E(DIHE)=8.501 E(IMPR)=18.303 E(VDW )=25.067 E(ELEC)=50.661 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=5.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5454.923 E(kin)=5037.134 temperature=351.836 | | Etotal =-10492.058 grad(E)=29.020 E(BOND)=1718.997 E(ANGL)=1443.104 | | E(DIHE)=2271.470 E(IMPR)=339.545 E(VDW )=492.317 E(ELEC)=-16806.333 | | E(HARM)=0.000 E(CDIH)=16.799 E(NCS )=0.000 E(NOE )=32.045 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.728 E(kin)=42.260 temperature=2.952 | | Etotal =128.687 grad(E)=0.283 E(BOND)=50.493 E(ANGL)=37.135 | | E(DIHE)=9.168 E(IMPR)=28.819 E(VDW )=31.555 E(ELEC)=95.364 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5676.568 E(kin)=5013.618 temperature=350.193 | | Etotal =-10690.186 grad(E)=28.636 E(BOND)=1734.093 E(ANGL)=1370.699 | | E(DIHE)=2254.049 E(IMPR)=333.461 E(VDW )=527.649 E(ELEC)=-16964.337 | | E(HARM)=0.000 E(CDIH)=17.421 E(NCS )=0.000 E(NOE )=36.780 | | 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)=-5657.639 E(kin)=5018.766 temperature=350.553 | | Etotal =-10676.405 grad(E)=28.767 E(BOND)=1700.899 E(ANGL)=1424.303 | | E(DIHE)=2260.846 E(IMPR)=326.172 E(VDW )=517.556 E(ELEC)=-16955.603 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=34.912 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.774 E(kin)=31.809 temperature=2.222 | | Etotal =30.459 grad(E)=0.229 E(BOND)=38.743 E(ANGL)=30.581 | | E(DIHE)=6.607 E(IMPR)=11.456 E(VDW )=41.062 E(ELEC)=49.400 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=3.528 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5505.602 E(kin)=5032.542 temperature=351.515 | | Etotal =-10538.144 grad(E)=28.957 E(BOND)=1714.473 E(ANGL)=1438.404 | | E(DIHE)=2268.814 E(IMPR)=336.201 E(VDW )=498.627 E(ELEC)=-16843.650 | | E(HARM)=0.000 E(CDIH)=16.226 E(NCS )=0.000 E(NOE )=32.761 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.409 E(kin)=40.690 temperature=2.842 | | Etotal =137.928 grad(E)=0.292 E(BOND)=48.465 E(ANGL)=36.528 | | E(DIHE)=9.753 E(IMPR)=26.253 E(VDW )=35.885 E(ELEC)=107.744 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=5.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.01362 -0.03797 -0.03198 ang. mom. [amu A/ps] : 27137.19179 128203.24172 -52248.85673 kin. ener. [Kcal/mol] : 0.76062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-5908.526 E(kin)=4633.018 temperature=323.609 | | Etotal =-10541.544 grad(E)=28.728 E(BOND)=1707.164 E(ANGL)=1412.886 | | E(DIHE)=2254.049 E(IMPR)=466.845 E(VDW )=527.649 E(ELEC)=-16964.337 | | E(HARM)=0.000 E(CDIH)=17.421 E(NCS )=0.000 E(NOE )=36.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6371.234 E(kin)=4645.627 temperature=324.490 | | Etotal =-11016.861 grad(E)=27.848 E(BOND)=1636.355 E(ANGL)=1326.493 | | E(DIHE)=2259.604 E(IMPR)=332.689 E(VDW )=655.098 E(ELEC)=-17278.633 | | E(HARM)=0.000 E(CDIH)=16.226 E(NCS )=0.000 E(NOE )=35.307 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6162.237 E(kin)=4709.777 temperature=328.970 | | Etotal =-10872.013 grad(E)=28.087 E(BOND)=1634.076 E(ANGL)=1367.626 | | E(DIHE)=2264.514 E(IMPR)=344.929 E(VDW )=526.793 E(ELEC)=-17066.264 | | E(HARM)=0.000 E(CDIH)=16.323 E(NCS )=0.000 E(NOE )=39.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.797 E(kin)=35.525 temperature=2.481 | | Etotal =133.858 grad(E)=0.268 E(BOND)=35.671 E(ANGL)=34.597 | | E(DIHE)=4.986 E(IMPR)=26.886 E(VDW )=56.211 E(ELEC)=123.549 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=6.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6401.260 E(kin)=4619.411 temperature=322.659 | | Etotal =-11020.671 grad(E)=27.929 E(BOND)=1689.868 E(ANGL)=1349.614 | | E(DIHE)=2283.276 E(IMPR)=339.579 E(VDW )=669.083 E(ELEC)=-17404.930 | | E(HARM)=0.000 E(CDIH)=13.618 E(NCS )=0.000 E(NOE )=39.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6372.990 E(kin)=4656.091 temperature=325.221 | | Etotal =-11029.081 grad(E)=27.785 E(BOND)=1623.736 E(ANGL)=1354.631 | | E(DIHE)=2277.008 E(IMPR)=332.355 E(VDW )=669.478 E(ELEC)=-17334.983 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=32.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.646 E(kin)=36.461 temperature=2.547 | | Etotal =43.394 grad(E)=0.153 E(BOND)=33.026 E(ANGL)=20.403 | | E(DIHE)=9.314 E(IMPR)=9.162 E(VDW )=7.758 E(ELEC)=52.382 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=6.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6267.613 E(kin)=4682.934 temperature=327.096 | | Etotal =-10950.547 grad(E)=27.936 E(BOND)=1628.906 E(ANGL)=1361.128 | | E(DIHE)=2270.761 E(IMPR)=338.642 E(VDW )=598.135 E(ELEC)=-17200.623 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=36.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.248 E(kin)=44.903 temperature=3.136 | | Etotal =126.760 grad(E)=0.265 E(BOND)=34.761 E(ANGL)=29.134 | | E(DIHE)=9.738 E(IMPR)=21.046 E(VDW )=81.852 E(ELEC)=164.489 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=7.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6415.111 E(kin)=4708.976 temperature=328.914 | | Etotal =-11124.087 grad(E)=27.356 E(BOND)=1602.431 E(ANGL)=1275.180 | | E(DIHE)=2296.736 E(IMPR)=282.098 E(VDW )=661.969 E(ELEC)=-17292.064 | | E(HARM)=0.000 E(CDIH)=16.129 E(NCS )=0.000 E(NOE )=33.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6437.168 E(kin)=4656.001 temperature=325.214 | | Etotal =-11093.169 grad(E)=27.683 E(BOND)=1617.888 E(ANGL)=1345.169 | | E(DIHE)=2284.727 E(IMPR)=302.800 E(VDW )=654.566 E(ELEC)=-17346.844 | | E(HARM)=0.000 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=33.866 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.717 E(kin)=37.986 temperature=2.653 | | Etotal =40.593 grad(E)=0.223 E(BOND)=37.033 E(ANGL)=28.388 | | E(DIHE)=7.346 E(IMPR)=12.943 E(VDW )=23.471 E(ELEC)=53.305 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=2.952 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6324.132 E(kin)=4673.956 temperature=326.468 | | Etotal =-10998.088 grad(E)=27.852 E(BOND)=1625.234 E(ANGL)=1355.809 | | E(DIHE)=2275.416 E(IMPR)=326.695 E(VDW )=616.946 E(ELEC)=-17249.363 | | E(HARM)=0.000 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=35.334 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.075 E(kin)=44.569 temperature=3.113 | | Etotal =125.624 grad(E)=0.279 E(BOND)=35.912 E(ANGL)=29.851 | | E(DIHE)=11.160 E(IMPR)=25.231 E(VDW )=73.197 E(ELEC)=154.065 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=6.443 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6464.705 E(kin)=4687.038 temperature=327.382 | | Etotal =-11151.743 grad(E)=27.471 E(BOND)=1641.357 E(ANGL)=1303.278 | | E(DIHE)=2271.671 E(IMPR)=331.577 E(VDW )=628.486 E(ELEC)=-17394.985 | | E(HARM)=0.000 E(CDIH)=20.983 E(NCS )=0.000 E(NOE )=45.890 | | 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)=-6427.004 E(kin)=4659.069 temperature=325.429 | | Etotal =-11086.073 grad(E)=27.694 E(BOND)=1617.273 E(ANGL)=1345.150 | | E(DIHE)=2279.920 E(IMPR)=319.908 E(VDW )=663.645 E(ELEC)=-17365.202 | | E(HARM)=0.000 E(CDIH)=16.650 E(NCS )=0.000 E(NOE )=36.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.567 E(kin)=28.763 temperature=2.009 | | Etotal =37.343 grad(E)=0.162 E(BOND)=36.910 E(ANGL)=25.190 | | E(DIHE)=7.801 E(IMPR)=11.421 E(VDW )=37.951 E(ELEC)=43.338 | | E(HARM)=0.000 E(CDIH)=3.320 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6349.850 E(kin)=4670.234 temperature=326.208 | | Etotal =-11020.084 grad(E)=27.812 E(BOND)=1623.243 E(ANGL)=1353.144 | | E(DIHE)=2276.542 E(IMPR)=324.998 E(VDW )=628.621 E(ELEC)=-17278.323 | | E(HARM)=0.000 E(CDIH)=16.045 E(NCS )=0.000 E(NOE )=35.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.779 E(kin)=41.691 temperature=2.912 | | Etotal =116.774 grad(E)=0.264 E(BOND)=36.328 E(ANGL)=29.125 | | E(DIHE)=10.603 E(IMPR)=22.775 E(VDW )=69.190 E(ELEC)=144.179 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=6.177 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.00646 0.01009 0.00760 ang. mom. [amu A/ps] : 112510.80867-117831.14533 -26317.04091 kin. ener. [Kcal/mol] : 0.05774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-6700.169 E(kin)=4304.332 temperature=300.651 | | Etotal =-11004.501 grad(E)=27.737 E(BOND)=1614.048 E(ANGL)=1348.341 | | E(DIHE)=2271.671 E(IMPR)=461.065 E(VDW )=628.486 E(ELEC)=-17394.985 | | E(HARM)=0.000 E(CDIH)=20.983 E(NCS )=0.000 E(NOE )=45.890 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7099.630 E(kin)=4291.175 temperature=299.732 | | Etotal =-11390.806 grad(E)=27.053 E(BOND)=1559.127 E(ANGL)=1276.441 | | E(DIHE)=2280.180 E(IMPR)=293.455 E(VDW )=652.439 E(ELEC)=-17496.634 | | E(HARM)=0.000 E(CDIH)=16.964 E(NCS )=0.000 E(NOE )=27.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6983.330 E(kin)=4343.842 temperature=303.410 | | Etotal =-11327.172 grad(E)=26.996 E(BOND)=1539.079 E(ANGL)=1295.277 | | E(DIHE)=2284.737 E(IMPR)=311.483 E(VDW )=636.019 E(ELEC)=-17444.654 | | E(HARM)=0.000 E(CDIH)=18.532 E(NCS )=0.000 E(NOE )=32.355 | | 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)=115.402 E(kin)=50.917 temperature=3.556 | | Etotal =82.561 grad(E)=0.249 E(BOND)=35.443 E(ANGL)=26.252 | | E(DIHE)=7.952 E(IMPR)=31.147 E(VDW )=8.920 E(ELEC)=32.962 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7227.388 E(kin)=4276.049 temperature=298.675 | | Etotal =-11503.437 grad(E)=26.961 E(BOND)=1580.286 E(ANGL)=1314.639 | | E(DIHE)=2276.855 E(IMPR)=296.339 E(VDW )=680.245 E(ELEC)=-17702.296 | | E(HARM)=0.000 E(CDIH)=17.548 E(NCS )=0.000 E(NOE )=32.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7165.314 E(kin)=4310.223 temperature=301.062 | | Etotal =-11475.538 grad(E)=26.705 E(BOND)=1532.358 E(ANGL)=1276.759 | | E(DIHE)=2286.624 E(IMPR)=301.184 E(VDW )=654.142 E(ELEC)=-17574.201 | | E(HARM)=0.000 E(CDIH)=18.028 E(NCS )=0.000 E(NOE )=29.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.589 E(kin)=30.373 temperature=2.122 | | Etotal =51.668 grad(E)=0.267 E(BOND)=32.563 E(ANGL)=19.431 | | E(DIHE)=4.565 E(IMPR)=14.715 E(VDW )=13.353 E(ELEC)=59.722 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=1.882 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7074.322 E(kin)=4327.033 temperature=302.236 | | Etotal =-11401.355 grad(E)=26.850 E(BOND)=1535.719 E(ANGL)=1286.018 | | E(DIHE)=2285.681 E(IMPR)=306.333 E(VDW )=645.081 E(ELEC)=-17509.428 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=30.961 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.049 E(kin)=45.167 temperature=3.155 | | Etotal =101.223 grad(E)=0.296 E(BOND)=34.199 E(ANGL)=24.881 | | E(DIHE)=6.552 E(IMPR)=24.897 E(VDW )=14.527 E(ELEC)=80.760 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7357.326 E(kin)=4308.022 temperature=300.908 | | Etotal =-11665.347 grad(E)=26.203 E(BOND)=1527.153 E(ANGL)=1191.749 | | E(DIHE)=2290.064 E(IMPR)=295.932 E(VDW )=807.697 E(ELEC)=-17830.405 | | E(HARM)=0.000 E(CDIH)=17.145 E(NCS )=0.000 E(NOE )=35.319 | | 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)=-7316.575 E(kin)=4311.270 temperature=301.135 | | Etotal =-11627.845 grad(E)=26.444 E(BOND)=1507.472 E(ANGL)=1230.654 | | E(DIHE)=2285.132 E(IMPR)=297.737 E(VDW )=733.335 E(ELEC)=-17732.370 | | E(HARM)=0.000 E(CDIH)=18.435 E(NCS )=0.000 E(NOE )=31.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.002 E(kin)=26.275 temperature=1.835 | | Etotal =35.436 grad(E)=0.255 E(BOND)=30.997 E(ANGL)=27.318 | | E(DIHE)=6.012 E(IMPR)=10.940 E(VDW )=34.231 E(ELEC)=49.348 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=3.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7155.073 E(kin)=4321.778 temperature=301.869 | | Etotal =-11476.852 grad(E)=26.715 E(BOND)=1526.303 E(ANGL)=1267.563 | | E(DIHE)=2285.498 E(IMPR)=303.468 E(VDW )=674.499 E(ELEC)=-17583.742 | | E(HARM)=0.000 E(CDIH)=18.332 E(NCS )=0.000 E(NOE )=31.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.290 E(kin)=40.563 temperature=2.833 | | Etotal =136.561 grad(E)=0.342 E(BOND)=35.739 E(ANGL)=36.642 | | E(DIHE)=6.382 E(IMPR)=21.669 E(VDW )=47.562 E(ELEC)=127.299 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=4.270 | | 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 587857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7464.835 E(kin)=4325.995 temperature=302.164 | | Etotal =-11790.830 grad(E)=25.918 E(BOND)=1492.877 E(ANGL)=1189.868 | | E(DIHE)=2261.037 E(IMPR)=301.635 E(VDW )=725.198 E(ELEC)=-17813.048 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=37.193 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7407.906 E(kin)=4308.419 temperature=300.936 | | Etotal =-11716.325 grad(E)=26.324 E(BOND)=1507.966 E(ANGL)=1224.954 | | E(DIHE)=2271.500 E(IMPR)=286.840 E(VDW )=711.130 E(ELEC)=-17771.574 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=37.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.576 E(kin)=22.829 temperature=1.595 | | Etotal =40.365 grad(E)=0.217 E(BOND)=30.686 E(ANGL)=21.189 | | E(DIHE)=12.068 E(IMPR)=14.819 E(VDW )=42.226 E(ELEC)=50.261 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=1.934 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7218.281 E(kin)=4318.439 temperature=301.636 | | Etotal =-11536.720 grad(E)=26.617 E(BOND)=1521.719 E(ANGL)=1256.911 | | E(DIHE)=2281.998 E(IMPR)=299.311 E(VDW )=683.656 E(ELEC)=-17630.700 | | E(HARM)=0.000 E(CDIH)=17.638 E(NCS )=0.000 E(NOE )=32.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.176 E(kin)=37.387 temperature=2.611 | | Etotal =158.577 grad(E)=0.358 E(BOND)=35.446 E(ANGL)=38.205 | | E(DIHE)=10.183 E(IMPR)=21.422 E(VDW )=48.928 E(ELEC)=139.286 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=4.641 | | E(COUP)=0.000 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] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.00342 0.03654 0.05102 ang. mom. [amu A/ps] : 171581.99127 133533.23246 -12948.52103 kin. ener. [Kcal/mol] : 1.13340 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-7769.996 E(kin)=3908.761 temperature=273.021 | | Etotal =-11678.757 grad(E)=26.235 E(BOND)=1468.337 E(ANGL)=1230.152 | | E(DIHE)=2261.037 E(IMPR)=397.965 E(VDW )=725.198 E(ELEC)=-17813.048 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=37.193 | | 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 589180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8044.230 E(kin)=3954.443 temperature=276.212 | | Etotal =-11998.672 grad(E)=25.952 E(BOND)=1486.306 E(ANGL)=1120.077 | | E(DIHE)=2290.381 E(IMPR)=270.040 E(VDW )=676.016 E(ELEC)=-17902.541 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=42.848 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7912.377 E(kin)=3972.488 temperature=277.472 | | Etotal =-11884.865 grad(E)=26.000 E(BOND)=1475.101 E(ANGL)=1159.420 | | E(DIHE)=2273.755 E(IMPR)=285.063 E(VDW )=627.778 E(ELEC)=-17758.567 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=37.378 | | 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)=96.385 E(kin)=27.743 temperature=1.938 | | Etotal =96.618 grad(E)=0.260 E(BOND)=30.339 E(ANGL)=30.300 | | E(DIHE)=10.374 E(IMPR)=26.348 E(VDW )=36.370 E(ELEC)=58.587 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=4.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8132.202 E(kin)=3940.897 temperature=275.265 | | Etotal =-12073.099 grad(E)=25.913 E(BOND)=1501.052 E(ANGL)=1135.185 | | E(DIHE)=2270.186 E(IMPR)=264.253 E(VDW )=735.099 E(ELEC)=-18028.618 | | E(HARM)=0.000 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=37.193 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8068.840 E(kin)=3947.710 temperature=275.741 | | Etotal =-12016.550 grad(E)=25.765 E(BOND)=1454.586 E(ANGL)=1152.204 | | E(DIHE)=2283.156 E(IMPR)=278.276 E(VDW )=690.057 E(ELEC)=-17926.500 | | E(HARM)=0.000 E(CDIH)=15.990 E(NCS )=0.000 E(NOE )=35.679 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.529 E(kin)=23.307 temperature=1.628 | | Etotal =41.891 grad(E)=0.174 E(BOND)=24.791 E(ANGL)=23.304 | | E(DIHE)=8.437 E(IMPR)=10.008 E(VDW )=35.762 E(ELEC)=63.097 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=3.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7990.608 E(kin)=3960.099 temperature=276.607 | | Etotal =-11950.707 grad(E)=25.883 E(BOND)=1464.844 E(ANGL)=1155.812 | | E(DIHE)=2278.455 E(IMPR)=281.670 E(VDW )=658.917 E(ELEC)=-17842.533 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=36.528 | | 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 100 steps ----------------------- | E(kin)+E(total)=105.566 E(kin)=28.459 temperature=1.988 | | Etotal =99.399 grad(E)=0.251 E(BOND)=29.542 E(ANGL)=27.269 | | E(DIHE)=10.559 E(IMPR)=20.217 E(VDW )=47.650 E(ELEC)=103.717 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=4.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8240.575 E(kin)=3972.476 temperature=277.471 | | Etotal =-12213.052 grad(E)=25.173 E(BOND)=1414.169 E(ANGL)=1135.302 | | E(DIHE)=2277.105 E(IMPR)=252.987 E(VDW )=705.353 E(ELEC)=-18053.717 | | E(HARM)=0.000 E(CDIH)=23.276 E(NCS )=0.000 E(NOE )=32.474 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8195.469 E(kin)=3950.193 temperature=275.915 | | Etotal =-12145.662 grad(E)=25.577 E(BOND)=1452.449 E(ANGL)=1135.648 | | E(DIHE)=2272.502 E(IMPR)=277.416 E(VDW )=729.324 E(ELEC)=-18061.741 | | E(HARM)=0.000 E(CDIH)=18.141 E(NCS )=0.000 E(NOE )=30.601 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.401 E(kin)=21.403 temperature=1.495 | | Etotal =34.787 grad(E)=0.187 E(BOND)=30.103 E(ANGL)=22.006 | | E(DIHE)=4.861 E(IMPR)=12.418 E(VDW )=16.137 E(ELEC)=33.131 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=6.949 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8058.895 E(kin)=3956.797 temperature=276.376 | | Etotal =-12015.692 grad(E)=25.781 E(BOND)=1460.712 E(ANGL)=1149.091 | | E(DIHE)=2276.471 E(IMPR)=280.252 E(VDW )=682.386 E(ELEC)=-17915.603 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=34.553 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.628 E(kin)=26.729 temperature=1.867 | | Etotal =124.242 grad(E)=0.273 E(BOND)=30.299 E(ANGL)=27.340 | | E(DIHE)=9.492 E(IMPR)=18.108 E(VDW )=51.981 E(ELEC)=134.965 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=6.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8222.642 E(kin)=3918.227 temperature=273.682 | | Etotal =-12140.870 grad(E)=25.662 E(BOND)=1475.764 E(ANGL)=1144.963 | | E(DIHE)=2274.565 E(IMPR)=263.853 E(VDW )=780.197 E(ELEC)=-18126.006 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=33.638 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8211.862 E(kin)=3934.063 temperature=274.788 | | Etotal =-12145.924 grad(E)=25.573 E(BOND)=1447.151 E(ANGL)=1145.407 | | E(DIHE)=2282.837 E(IMPR)=276.181 E(VDW )=742.380 E(ELEC)=-18093.260 | | E(HARM)=0.000 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=36.107 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.293 E(kin)=27.616 temperature=1.929 | | Etotal =27.249 grad(E)=0.184 E(BOND)=30.733 E(ANGL)=21.551 | | E(DIHE)=7.148 E(IMPR)=7.821 E(VDW )=37.124 E(ELEC)=54.587 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=6.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8097.137 E(kin)=3951.113 temperature=275.979 | | Etotal =-12048.250 grad(E)=25.729 E(BOND)=1457.322 E(ANGL)=1148.170 | | E(DIHE)=2278.063 E(IMPR)=279.234 E(VDW )=697.385 E(ELEC)=-17960.017 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=34.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.314 E(kin)=28.695 temperature=2.004 | | Etotal =122.241 grad(E)=0.269 E(BOND)=30.970 E(ANGL)=26.063 | | E(DIHE)=9.378 E(IMPR)=16.258 E(VDW )=55.190 E(ELEC)=142.564 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=6.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.01645 -0.01603 -0.01406 ang. mom. [amu A/ps] : 161231.37614 -24938.49743 -98736.47787 kin. ener. [Kcal/mol] : 0.20813 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-8475.410 E(kin)=3568.095 temperature=249.226 | | Etotal =-12043.505 grad(E)=26.152 E(BOND)=1451.398 E(ANGL)=1185.215 | | E(DIHE)=2274.565 E(IMPR)=345.332 E(VDW )=780.197 E(ELEC)=-18126.006 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=33.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8931.256 E(kin)=3580.366 temperature=250.083 | | Etotal =-12511.622 grad(E)=25.032 E(BOND)=1377.613 E(ANGL)=1073.330 | | E(DIHE)=2275.323 E(IMPR)=250.179 E(VDW )=721.240 E(ELEC)=-18264.179 | | E(HARM)=0.000 E(CDIH)=14.731 E(NCS )=0.000 E(NOE )=40.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8764.135 E(kin)=3634.831 temperature=253.887 | | Etotal =-12398.966 grad(E)=24.933 E(BOND)=1397.114 E(ANGL)=1083.590 | | E(DIHE)=2277.869 E(IMPR)=270.428 E(VDW )=735.142 E(ELEC)=-18218.371 | | E(HARM)=0.000 E(CDIH)=15.082 E(NCS )=0.000 E(NOE )=40.180 | | 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)=136.510 E(kin)=32.611 temperature=2.278 | | Etotal =111.244 grad(E)=0.294 E(BOND)=23.893 E(ANGL)=25.964 | | E(DIHE)=4.386 E(IMPR)=17.283 E(VDW )=25.425 E(ELEC)=39.554 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=7.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8985.332 E(kin)=3622.790 temperature=253.046 | | Etotal =-12608.122 grad(E)=24.638 E(BOND)=1373.338 E(ANGL)=1065.991 | | E(DIHE)=2280.125 E(IMPR)=256.943 E(VDW )=832.989 E(ELEC)=-18467.619 | | E(HARM)=0.000 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=37.560 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8962.256 E(kin)=3586.653 temperature=250.522 | | Etotal =-12548.909 grad(E)=24.597 E(BOND)=1380.153 E(ANGL)=1052.762 | | E(DIHE)=2287.762 E(IMPR)=255.789 E(VDW )=786.589 E(ELEC)=-18361.807 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=33.790 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.229 E(kin)=21.417 temperature=1.496 | | Etotal =23.330 grad(E)=0.201 E(BOND)=14.354 E(ANGL)=18.040 | | E(DIHE)=6.638 E(IMPR)=9.356 E(VDW )=48.139 E(ELEC)=67.520 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8863.196 E(kin)=3610.742 temperature=252.205 | | Etotal =-12473.938 grad(E)=24.765 E(BOND)=1388.633 E(ANGL)=1068.176 | | E(DIHE)=2282.816 E(IMPR)=263.109 E(VDW )=760.866 E(ELEC)=-18290.089 | | E(HARM)=0.000 E(CDIH)=15.566 E(NCS )=0.000 E(NOE )=36.985 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.467 E(kin)=36.624 temperature=2.558 | | Etotal =109.912 grad(E)=0.303 E(BOND)=21.457 E(ANGL)=27.155 | | E(DIHE)=7.491 E(IMPR)=15.706 E(VDW )=46.299 E(ELEC)=90.582 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=7.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9116.873 E(kin)=3570.374 temperature=249.385 | | Etotal =-12687.248 grad(E)=24.478 E(BOND)=1390.336 E(ANGL)=1037.795 | | E(DIHE)=2276.624 E(IMPR)=247.700 E(VDW )=811.093 E(ELEC)=-18505.576 | | E(HARM)=0.000 E(CDIH)=11.911 E(NCS )=0.000 E(NOE )=42.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9057.042 E(kin)=3593.969 temperature=251.033 | | Etotal =-12651.012 grad(E)=24.440 E(BOND)=1374.961 E(ANGL)=1056.439 | | E(DIHE)=2282.784 E(IMPR)=254.609 E(VDW )=838.110 E(ELEC)=-18508.501 | | E(HARM)=0.000 E(CDIH)=14.366 E(NCS )=0.000 E(NOE )=36.220 | | 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)=37.522 E(kin)=15.961 temperature=1.115 | | Etotal =39.777 grad(E)=0.162 E(BOND)=21.390 E(ANGL)=16.507 | | E(DIHE)=4.818 E(IMPR)=9.185 E(VDW )=31.159 E(ELEC)=19.048 | | E(HARM)=0.000 E(CDIH)=2.402 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 150 steps ----------------------------- | E(kin)+E(total)=-8927.811 E(kin)=3605.151 temperature=251.814 | | Etotal =-12532.962 grad(E)=24.657 E(BOND)=1384.076 E(ANGL)=1064.264 | | E(DIHE)=2282.805 E(IMPR)=260.276 E(VDW )=786.614 E(ELEC)=-18362.893 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=36.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.975 E(kin)=32.275 temperature=2.254 | | Etotal =124.695 grad(E)=0.305 E(BOND)=22.382 E(ANGL)=24.759 | | E(DIHE)=6.719 E(IMPR)=14.444 E(VDW )=55.486 E(ELEC)=127.247 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=7.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9139.208 E(kin)=3590.883 temperature=250.817 | | Etotal =-12730.091 grad(E)=24.163 E(BOND)=1350.831 E(ANGL)=1018.319 | | E(DIHE)=2278.602 E(IMPR)=240.835 E(VDW )=837.619 E(ELEC)=-18509.130 | | E(HARM)=0.000 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=35.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9147.961 E(kin)=3582.051 temperature=250.201 | | Etotal =-12730.011 grad(E)=24.295 E(BOND)=1359.431 E(ANGL)=1037.535 | | E(DIHE)=2276.348 E(IMPR)=255.264 E(VDW )=795.281 E(ELEC)=-18505.965 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.812 E(kin)=21.577 temperature=1.507 | | Etotal =21.169 grad(E)=0.161 E(BOND)=16.408 E(ANGL)=13.401 | | E(DIHE)=8.720 E(IMPR)=8.971 E(VDW )=22.349 E(ELEC)=30.303 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=2.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8982.849 E(kin)=3599.376 temperature=251.411 | | Etotal =-12582.225 grad(E)=24.566 E(BOND)=1377.914 E(ANGL)=1057.582 | | E(DIHE)=2281.191 E(IMPR)=259.023 E(VDW )=788.781 E(ELEC)=-18398.661 | | E(HARM)=0.000 E(CDIH)=15.365 E(NCS )=0.000 E(NOE )=36.581 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.153 E(kin)=31.586 temperature=2.206 | | Etotal =138.036 grad(E)=0.318 E(BOND)=23.599 E(ANGL)=25.271 | | E(DIHE)=7.790 E(IMPR)=13.465 E(VDW )=49.477 E(ELEC)=127.325 | | E(HARM)=0.000 E(CDIH)=2.611 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.01838 0.01020 -0.03087 ang. mom. [amu A/ps] : -6609.24371 204796.27029 51062.54980 kin. ener. [Kcal/mol] : 0.40036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-9393.524 E(kin)=3246.067 temperature=226.733 | | Etotal =-12639.591 grad(E)=24.821 E(BOND)=1328.631 E(ANGL)=1055.532 | | E(DIHE)=2278.602 E(IMPR)=316.321 E(VDW )=837.619 E(ELEC)=-18509.130 | | E(HARM)=0.000 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=35.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9782.871 E(kin)=3246.310 temperature=226.750 | | Etotal =-13029.181 grad(E)=23.752 E(BOND)=1312.772 E(ANGL)=976.731 | | E(DIHE)=2262.775 E(IMPR)=255.778 E(VDW )=780.082 E(ELEC)=-18668.704 | | E(HARM)=0.000 E(CDIH)=14.908 E(NCS )=0.000 E(NOE )=36.476 | | 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)=-9629.921 E(kin)=3269.006 temperature=228.335 | | Etotal =-12898.927 grad(E)=24.244 E(BOND)=1328.725 E(ANGL)=1000.444 | | E(DIHE)=2275.441 E(IMPR)=246.850 E(VDW )=774.576 E(ELEC)=-18574.907 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=34.243 | | 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)=118.997 E(kin)=26.472 temperature=1.849 | | Etotal =102.233 grad(E)=0.273 E(BOND)=19.979 E(ANGL)=21.661 | | E(DIHE)=4.364 E(IMPR)=11.504 E(VDW )=30.476 E(ELEC)=52.819 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=3.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9936.425 E(kin)=3217.893 temperature=224.765 | | Etotal =-13154.317 grad(E)=23.697 E(BOND)=1293.169 E(ANGL)=974.145 | | E(DIHE)=2282.721 E(IMPR)=221.603 E(VDW )=895.569 E(ELEC)=-18882.461 | | E(HARM)=0.000 E(CDIH)=24.099 E(NCS )=0.000 E(NOE )=36.838 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9885.877 E(kin)=3239.307 temperature=226.260 | | Etotal =-13125.184 grad(E)=23.761 E(BOND)=1306.450 E(ANGL)=978.411 | | E(DIHE)=2274.026 E(IMPR)=232.426 E(VDW )=834.924 E(ELEC)=-18804.206 | | E(HARM)=0.000 E(CDIH)=16.671 E(NCS )=0.000 E(NOE )=36.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.175 E(kin)=24.077 temperature=1.682 | | Etotal =48.896 grad(E)=0.194 E(BOND)=15.593 E(ANGL)=21.525 | | E(DIHE)=5.915 E(IMPR)=12.427 E(VDW )=53.903 E(ELEC)=68.714 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=1.890 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9757.899 E(kin)=3254.156 temperature=227.298 | | Etotal =-13012.055 grad(E)=24.003 E(BOND)=1317.588 E(ANGL)=989.428 | | E(DIHE)=2274.734 E(IMPR)=239.638 E(VDW )=804.750 E(ELEC)=-18689.557 | | E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=35.179 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.880 E(kin)=29.338 temperature=2.049 | | Etotal =138.633 grad(E)=0.338 E(BOND)=21.099 E(ANGL)=24.241 | | E(DIHE)=5.246 E(IMPR)=13.979 E(VDW )=53.175 E(ELEC)=130.001 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=2.917 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10008.782 E(kin)=3208.728 temperature=224.125 | | Etotal =-13217.510 grad(E)=23.425 E(BOND)=1281.896 E(ANGL)=997.282 | | E(DIHE)=2263.826 E(IMPR)=241.721 E(VDW )=957.015 E(ELEC)=-19001.962 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=30.127 | | 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)=-9988.656 E(kin)=3229.730 temperature=225.592 | | Etotal =-13218.386 grad(E)=23.552 E(BOND)=1295.796 E(ANGL)=959.530 | | E(DIHE)=2280.351 E(IMPR)=228.800 E(VDW )=920.770 E(ELEC)=-18954.608 | | E(HARM)=0.000 E(CDIH)=17.036 E(NCS )=0.000 E(NOE )=33.937 | | 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)=30.133 E(kin)=18.072 temperature=1.262 | | Etotal =28.502 grad(E)=0.157 E(BOND)=15.204 E(ANGL)=16.085 | | E(DIHE)=7.915 E(IMPR)=5.897 E(VDW )=33.434 E(ELEC)=42.918 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=2.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9834.818 E(kin)=3246.014 temperature=226.729 | | Etotal =-13080.832 grad(E)=23.852 E(BOND)=1310.324 E(ANGL)=979.462 | | E(DIHE)=2276.606 E(IMPR)=236.025 E(VDW )=843.423 E(ELEC)=-18777.907 | | E(HARM)=0.000 E(CDIH)=16.469 E(NCS )=0.000 E(NOE )=34.765 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.567 E(kin)=28.553 temperature=1.994 | | Etotal =150.147 grad(E)=0.360 E(BOND)=21.895 E(ANGL)=26.012 | | E(DIHE)=6.800 E(IMPR)=12.960 E(VDW )=72.450 E(ELEC)=165.808 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=2.784 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10031.682 E(kin)=3233.596 temperature=225.862 | | Etotal =-13265.278 grad(E)=23.490 E(BOND)=1285.676 E(ANGL)=968.956 | | E(DIHE)=2269.410 E(IMPR)=231.278 E(VDW )=934.378 E(ELEC)=-19002.895 | | E(HARM)=0.000 E(CDIH)=14.779 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10007.830 E(kin)=3225.130 temperature=225.270 | | Etotal =-13232.960 grad(E)=23.487 E(BOND)=1296.001 E(ANGL)=954.766 | | E(DIHE)=2269.300 E(IMPR)=236.861 E(VDW )=936.412 E(ELEC)=-18981.392 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=36.686 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.999 E(kin)=23.127 temperature=1.615 | | Etotal =27.145 grad(E)=0.202 E(BOND)=16.713 E(ANGL)=18.205 | | E(DIHE)=8.491 E(IMPR)=7.852 E(VDW )=12.895 E(ELEC)=22.819 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=6.380 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9878.071 E(kin)=3240.793 temperature=226.364 | | Etotal =-13118.864 grad(E)=23.761 E(BOND)=1306.743 E(ANGL)=973.288 | | E(DIHE)=2274.780 E(IMPR)=236.234 E(VDW )=866.670 E(ELEC)=-18828.778 | | E(HARM)=0.000 E(CDIH)=16.953 E(NCS )=0.000 E(NOE )=35.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.004 E(kin)=28.757 temperature=2.009 | | Etotal =146.395 grad(E)=0.364 E(BOND)=21.629 E(ANGL)=26.546 | | E(DIHE)=7.919 E(IMPR)=11.896 E(VDW )=74.830 E(ELEC)=168.858 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=4.084 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.01017 0.00665 0.00481 ang. mom. [amu A/ps] :-154068.95400 97685.81554 -33654.95702 kin. ener. [Kcal/mol] : 0.04903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-10397.447 E(kin)=2836.004 temperature=198.090 | | Etotal =-13233.451 grad(E)=23.660 E(BOND)=1264.563 E(ANGL)=1004.986 | | E(DIHE)=2269.410 E(IMPR)=248.188 E(VDW )=934.378 E(ELEC)=-19002.895 | | E(HARM)=0.000 E(CDIH)=14.779 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10737.370 E(kin)=2854.026 temperature=199.349 | | Etotal =-13591.396 grad(E)=22.783 E(BOND)=1218.631 E(ANGL)=909.380 | | E(DIHE)=2267.156 E(IMPR)=210.200 E(VDW )=939.398 E(ELEC)=-19181.064 | | E(HARM)=0.000 E(CDIH)=14.489 E(NCS )=0.000 E(NOE )=30.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10594.052 E(kin)=2904.977 temperature=202.908 | | Etotal =-13499.028 grad(E)=22.735 E(BOND)=1234.605 E(ANGL)=897.467 | | E(DIHE)=2272.575 E(IMPR)=219.744 E(VDW )=919.193 E(ELEC)=-19095.858 | | E(HARM)=0.000 E(CDIH)=17.405 E(NCS )=0.000 E(NOE )=35.841 | | 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 50 steps ----------------------- | E(kin)+E(total)=108.558 E(kin)=27.763 temperature=1.939 | | Etotal =98.917 grad(E)=0.262 E(BOND)=26.114 E(ANGL)=26.793 | | E(DIHE)=4.531 E(IMPR)=8.056 E(VDW )=20.251 E(ELEC)=59.711 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=3.719 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10760.790 E(kin)=2864.323 temperature=200.068 | | Etotal =-13625.113 grad(E)=22.401 E(BOND)=1193.522 E(ANGL)=889.432 | | E(DIHE)=2275.873 E(IMPR)=207.543 E(VDW )=979.383 E(ELEC)=-19221.870 | | E(HARM)=0.000 E(CDIH)=18.797 E(NCS )=0.000 E(NOE )=32.207 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10760.850 E(kin)=2866.173 temperature=200.198 | | Etotal =-13627.023 grad(E)=22.421 E(BOND)=1213.176 E(ANGL)=887.933 | | E(DIHE)=2275.829 E(IMPR)=210.926 E(VDW )=948.873 E(ELEC)=-19210.576 | | E(HARM)=0.000 E(CDIH)=16.421 E(NCS )=0.000 E(NOE )=30.396 | | 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)=10.824 E(kin)=19.902 temperature=1.390 | | Etotal =20.497 grad(E)=0.205 E(BOND)=22.327 E(ANGL)=12.734 | | E(DIHE)=6.462 E(IMPR)=5.032 E(VDW )=20.314 E(ELEC)=25.060 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=2.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10677.451 E(kin)=2885.575 temperature=201.553 | | Etotal =-13563.026 grad(E)=22.578 E(BOND)=1223.890 E(ANGL)=892.700 | | E(DIHE)=2274.202 E(IMPR)=215.335 E(VDW )=934.033 E(ELEC)=-19153.217 | | E(HARM)=0.000 E(CDIH)=16.913 E(NCS )=0.000 E(NOE )=33.119 | | 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)=113.607 E(kin)=30.982 temperature=2.164 | | Etotal =95.906 grad(E)=0.283 E(BOND)=26.552 E(ANGL)=21.511 | | E(DIHE)=5.813 E(IMPR)=8.035 E(VDW )=25.132 E(ELEC)=73.395 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=4.271 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10806.999 E(kin)=2893.085 temperature=202.077 | | Etotal =-13700.083 grad(E)=21.983 E(BOND)=1181.441 E(ANGL)=858.006 | | E(DIHE)=2283.076 E(IMPR)=208.345 E(VDW )=914.735 E(ELEC)=-19196.300 | | E(HARM)=0.000 E(CDIH)=15.689 E(NCS )=0.000 E(NOE )=34.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10784.693 E(kin)=2869.330 temperature=200.418 | | Etotal =-13654.023 grad(E)=22.335 E(BOND)=1211.664 E(ANGL)=879.293 | | E(DIHE)=2280.742 E(IMPR)=201.979 E(VDW )=920.105 E(ELEC)=-19199.473 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=36.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.309 E(kin)=20.230 temperature=1.413 | | Etotal =26.420 grad(E)=0.186 E(BOND)=23.843 E(ANGL)=12.994 | | E(DIHE)=5.184 E(IMPR)=7.041 E(VDW )=34.798 E(ELEC)=26.611 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10713.198 E(kin)=2880.160 temperature=201.175 | | Etotal =-13593.358 grad(E)=22.497 E(BOND)=1219.815 E(ANGL)=888.231 | | E(DIHE)=2276.382 E(IMPR)=210.883 E(VDW )=929.390 E(ELEC)=-19168.636 | | E(HARM)=0.000 E(CDIH)=16.428 E(NCS )=0.000 E(NOE )=34.149 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.169 E(kin)=28.896 temperature=2.018 | | Etotal =90.580 grad(E)=0.279 E(BOND)=26.320 E(ANGL)=20.117 | | E(DIHE)=6.402 E(IMPR)=9.960 E(VDW )=29.459 E(ELEC)=65.595 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=4.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10864.279 E(kin)=2866.147 temperature=200.196 | | Etotal =-13730.426 grad(E)=22.204 E(BOND)=1199.085 E(ANGL)=871.200 | | E(DIHE)=2277.429 E(IMPR)=224.278 E(VDW )=1050.963 E(ELEC)=-19404.341 | | E(HARM)=0.000 E(CDIH)=14.860 E(NCS )=0.000 E(NOE )=36.099 | | 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)=-10828.523 E(kin)=2870.184 temperature=200.478 | | Etotal =-13698.707 grad(E)=22.257 E(BOND)=1202.654 E(ANGL)=872.490 | | E(DIHE)=2280.379 E(IMPR)=206.355 E(VDW )=1006.502 E(ELEC)=-19319.218 | | E(HARM)=0.000 E(CDIH)=17.873 E(NCS )=0.000 E(NOE )=34.256 | | 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)=17.561 E(kin)=15.080 temperature=1.053 | | Etotal =24.806 grad(E)=0.150 E(BOND)=19.638 E(ANGL)=10.274 | | E(DIHE)=3.825 E(IMPR)=8.846 E(VDW )=44.294 E(ELEC)=62.356 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=3.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10742.029 E(kin)=2877.666 temperature=201.000 | | Etotal =-13619.695 grad(E)=22.437 E(BOND)=1215.525 E(ANGL)=884.296 | | E(DIHE)=2277.381 E(IMPR)=209.751 E(VDW )=948.668 E(ELEC)=-19206.281 | | E(HARM)=0.000 E(CDIH)=16.789 E(NCS )=0.000 E(NOE )=34.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.998 E(kin)=26.490 temperature=1.850 | | Etotal =91.588 grad(E)=0.274 E(BOND)=25.907 E(ANGL)=19.401 | | E(DIHE)=6.115 E(IMPR)=9.890 E(VDW )=47.500 E(ELEC)=91.927 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=4.518 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.02120 0.00564 0.00574 ang. mom. [amu A/ps] : 34022.43625 -61417.73312 -63614.21218 kin. ener. [Kcal/mol] : 0.14754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-11268.247 E(kin)=2441.530 temperature=170.537 | | Etotal =-13709.777 grad(E)=22.261 E(BOND)=1180.297 E(ANGL)=904.158 | | E(DIHE)=2277.429 E(IMPR)=230.758 E(VDW )=1050.963 E(ELEC)=-19404.341 | | E(HARM)=0.000 E(CDIH)=14.860 E(NCS )=0.000 E(NOE )=36.099 | | 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 615684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11563.009 E(kin)=2521.663 temperature=176.134 | | Etotal =-14084.672 grad(E)=21.281 E(BOND)=1150.962 E(ANGL)=809.801 | | E(DIHE)=2267.852 E(IMPR)=184.817 E(VDW )=999.577 E(ELEC)=-19551.294 | | E(HARM)=0.000 E(CDIH)=15.423 E(NCS )=0.000 E(NOE )=38.188 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11436.554 E(kin)=2542.987 temperature=177.624 | | Etotal =-13979.541 grad(E)=21.542 E(BOND)=1161.644 E(ANGL)=825.119 | | E(DIHE)=2275.088 E(IMPR)=200.531 E(VDW )=991.491 E(ELEC)=-19484.310 | | E(HARM)=0.000 E(CDIH)=17.190 E(NCS )=0.000 E(NOE )=33.706 | | 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)=103.332 E(kin)=25.427 temperature=1.776 | | Etotal =95.509 grad(E)=0.303 E(BOND)=26.521 E(ANGL)=22.432 | | E(DIHE)=5.229 E(IMPR)=8.459 E(VDW )=31.267 E(ELEC)=40.162 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=3.072 | | 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 616226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11655.277 E(kin)=2500.895 temperature=174.684 | | Etotal =-14156.172 grad(E)=20.982 E(BOND)=1155.774 E(ANGL)=816.503 | | E(DIHE)=2259.731 E(IMPR)=200.040 E(VDW )=1114.232 E(ELEC)=-19755.456 | | E(HARM)=0.000 E(CDIH)=16.429 E(NCS )=0.000 E(NOE )=36.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11612.470 E(kin)=2515.750 temperature=175.721 | | Etotal =-14128.220 grad(E)=21.172 E(BOND)=1150.031 E(ANGL)=802.173 | | E(DIHE)=2265.779 E(IMPR)=197.466 E(VDW )=1053.073 E(ELEC)=-19651.979 | | E(HARM)=0.000 E(CDIH)=18.986 E(NCS )=0.000 E(NOE )=36.252 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.649 E(kin)=19.577 temperature=1.367 | | Etotal =40.656 grad(E)=0.187 E(BOND)=28.432 E(ANGL)=16.054 | | E(DIHE)=5.757 E(IMPR)=10.460 E(VDW )=30.186 E(ELEC)=56.253 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=3.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11524.512 E(kin)=2529.368 temperature=176.672 | | Etotal =-14053.880 grad(E)=21.357 E(BOND)=1155.837 E(ANGL)=813.646 | | E(DIHE)=2270.433 E(IMPR)=198.998 E(VDW )=1022.282 E(ELEC)=-19568.144 | | E(HARM)=0.000 E(CDIH)=18.088 E(NCS )=0.000 E(NOE )=34.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.406 E(kin)=26.464 temperature=1.848 | | Etotal =104.469 grad(E)=0.312 E(BOND)=28.100 E(ANGL)=22.629 | | E(DIHE)=7.204 E(IMPR)=9.635 E(VDW )=43.503 E(ELEC)=97.041 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=3.537 | | 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 617068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11657.957 E(kin)=2530.070 temperature=176.721 | | Etotal =-14188.027 grad(E)=20.772 E(BOND)=1156.315 E(ANGL)=785.055 | | E(DIHE)=2262.765 E(IMPR)=210.866 E(VDW )=1078.357 E(ELEC)=-19723.208 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=27.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11663.920 E(kin)=2506.299 temperature=175.061 | | Etotal =-14170.218 grad(E)=21.088 E(BOND)=1142.790 E(ANGL)=805.822 | | E(DIHE)=2262.398 E(IMPR)=199.526 E(VDW )=1112.492 E(ELEC)=-19746.206 | | E(HARM)=0.000 E(CDIH)=19.418 E(NCS )=0.000 E(NOE )=33.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.527 E(kin)=14.283 temperature=0.998 | | Etotal =15.947 grad(E)=0.181 E(BOND)=17.071 E(ANGL)=13.284 | | E(DIHE)=5.683 E(IMPR)=5.973 E(VDW )=16.316 E(ELEC)=29.607 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=3.068 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11570.981 E(kin)=2521.678 temperature=176.135 | | Etotal =-14092.660 grad(E)=21.267 E(BOND)=1151.488 E(ANGL)=811.038 | | E(DIHE)=2267.755 E(IMPR)=199.174 E(VDW )=1052.352 E(ELEC)=-19627.498 | | E(HARM)=0.000 E(CDIH)=18.531 E(NCS )=0.000 E(NOE )=34.500 | | 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)=116.329 E(kin)=25.557 temperature=1.785 | | Etotal =101.825 grad(E)=0.303 E(BOND)=25.717 E(ANGL)=20.343 | | E(DIHE)=7.728 E(IMPR)=8.593 E(VDW )=56.203 E(ELEC)=116.687 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=3.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11637.661 E(kin)=2485.370 temperature=173.599 | | Etotal =-14123.032 grad(E)=21.298 E(BOND)=1139.706 E(ANGL)=816.275 | | E(DIHE)=2279.416 E(IMPR)=216.423 E(VDW )=1036.860 E(ELEC)=-19661.001 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=35.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11659.378 E(kin)=2502.315 temperature=174.783 | | Etotal =-14161.694 grad(E)=21.128 E(BOND)=1142.336 E(ANGL)=796.857 | | E(DIHE)=2271.189 E(IMPR)=209.577 E(VDW )=1059.008 E(ELEC)=-19689.900 | | E(HARM)=0.000 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=32.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.868 E(kin)=15.448 temperature=1.079 | | Etotal =21.011 grad(E)=0.173 E(BOND)=20.146 E(ANGL)=16.409 | | E(DIHE)=5.940 E(IMPR)=7.132 E(VDW )=10.189 E(ELEC)=29.875 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=4.671 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11593.081 E(kin)=2516.838 temperature=175.797 | | Etotal =-14109.918 grad(E)=21.233 E(BOND)=1149.200 E(ANGL)=807.493 | | E(DIHE)=2268.613 E(IMPR)=201.775 E(VDW )=1054.016 E(ELEC)=-19643.099 | | E(HARM)=0.000 E(CDIH)=17.968 E(NCS )=0.000 E(NOE )=34.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.933 E(kin)=24.896 temperature=1.739 | | Etotal =93.702 grad(E)=0.283 E(BOND)=24.763 E(ANGL)=20.381 | | E(DIHE)=7.471 E(IMPR)=9.401 E(VDW )=49.024 E(ELEC)=105.665 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=3.854 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.00008 0.00693 0.01165 ang. mom. [amu A/ps] : -39542.39708 78451.09473 -65617.75475 kin. ener. [Kcal/mol] : 0.05277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-11930.288 E(kin)=2159.567 temperature=150.842 | | Etotal =-14089.855 grad(E)=21.477 E(BOND)=1130.610 E(ANGL)=849.591 | | E(DIHE)=2279.416 E(IMPR)=225.381 E(VDW )=1036.860 E(ELEC)=-19661.001 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=35.850 | | 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 619553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12368.745 E(kin)=2163.913 temperature=151.146 | | Etotal =-14532.658 grad(E)=19.665 E(BOND)=1099.121 E(ANGL)=712.053 | | E(DIHE)=2259.954 E(IMPR)=195.724 E(VDW )=1101.762 E(ELEC)=-19947.746 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=30.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12191.189 E(kin)=2200.624 temperature=153.710 | | Etotal =-14391.813 grad(E)=20.064 E(BOND)=1089.351 E(ANGL)=747.905 | | E(DIHE)=2273.534 E(IMPR)=198.950 E(VDW )=1030.522 E(ELEC)=-19781.314 | | E(HARM)=0.000 E(CDIH)=15.743 E(NCS )=0.000 E(NOE )=33.495 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.512 E(kin)=25.805 temperature=1.802 | | Etotal =107.629 grad(E)=0.368 E(BOND)=21.225 E(ANGL)=30.120 | | E(DIHE)=7.864 E(IMPR)=6.687 E(VDW )=22.710 E(ELEC)=79.258 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=2.896 | | 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 619061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12441.101 E(kin)=2144.517 temperature=149.791 | | Etotal =-14585.618 grad(E)=19.386 E(BOND)=1092.253 E(ANGL)=709.264 | | E(DIHE)=2259.294 E(IMPR)=187.990 E(VDW )=1125.658 E(ELEC)=-20015.810 | | E(HARM)=0.000 E(CDIH)=18.559 E(NCS )=0.000 E(NOE )=37.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12396.657 E(kin)=2155.347 temperature=150.548 | | Etotal =-14552.004 grad(E)=19.617 E(BOND)=1073.810 E(ANGL)=725.823 | | E(DIHE)=2262.650 E(IMPR)=188.840 E(VDW )=1149.644 E(ELEC)=-20004.831 | | E(HARM)=0.000 E(CDIH)=18.516 E(NCS )=0.000 E(NOE )=33.545 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.111 E(kin)=20.075 temperature=1.402 | | Etotal =34.898 grad(E)=0.232 E(BOND)=19.267 E(ANGL)=17.015 | | E(DIHE)=7.618 E(IMPR)=6.832 E(VDW )=15.373 E(ELEC)=31.877 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=2.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12293.923 E(kin)=2177.985 temperature=152.129 | | Etotal =-14471.909 grad(E)=19.840 E(BOND)=1081.581 E(ANGL)=736.864 | | E(DIHE)=2268.092 E(IMPR)=193.895 E(VDW )=1090.083 E(ELEC)=-19893.072 | | E(HARM)=0.000 E(CDIH)=17.129 E(NCS )=0.000 E(NOE )=33.520 | | 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)=136.650 E(kin)=32.356 temperature=2.260 | | Etotal =113.209 grad(E)=0.380 E(BOND)=21.708 E(ANGL)=26.838 | | E(DIHE)=9.464 E(IMPR)=8.441 E(VDW )=62.638 E(ELEC)=127.039 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=2.743 | | 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 619924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12429.768 E(kin)=2149.415 temperature=150.133 | | Etotal =-14579.183 grad(E)=19.339 E(BOND)=1075.708 E(ANGL)=711.459 | | E(DIHE)=2275.048 E(IMPR)=188.993 E(VDW )=1087.797 E(ELEC)=-19972.569 | | E(HARM)=0.000 E(CDIH)=20.094 E(NCS )=0.000 E(NOE )=34.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12447.780 E(kin)=2146.399 temperature=149.923 | | Etotal =-14594.178 grad(E)=19.482 E(BOND)=1065.877 E(ANGL)=714.033 | | E(DIHE)=2262.334 E(IMPR)=191.696 E(VDW )=1119.301 E(ELEC)=-20002.564 | | E(HARM)=0.000 E(CDIH)=18.143 E(NCS )=0.000 E(NOE )=37.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.855 E(kin)=18.140 temperature=1.267 | | Etotal =19.612 grad(E)=0.215 E(BOND)=18.753 E(ANGL)=12.493 | | E(DIHE)=5.883 E(IMPR)=6.107 E(VDW )=16.552 E(ELEC)=30.793 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=2.653 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12345.209 E(kin)=2167.456 temperature=151.393 | | Etotal =-14512.665 grad(E)=19.721 E(BOND)=1076.346 E(ANGL)=729.253 | | E(DIHE)=2266.173 E(IMPR)=193.162 E(VDW )=1099.822 E(ELEC)=-19929.570 | | E(HARM)=0.000 E(CDIH)=17.467 E(NCS )=0.000 E(NOE )=34.681 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.135 E(kin)=32.084 temperature=2.241 | | Etotal =109.520 grad(E)=0.375 E(BOND)=22.050 E(ANGL)=25.456 | | E(DIHE)=8.866 E(IMPR)=7.811 E(VDW )=53.821 E(ELEC)=117.215 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=3.172 | | 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 620857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12428.397 E(kin)=2164.686 temperature=151.200 | | Etotal =-14593.083 grad(E)=19.584 E(BOND)=1070.486 E(ANGL)=719.419 | | E(DIHE)=2281.513 E(IMPR)=190.168 E(VDW )=1071.155 E(ELEC)=-19978.355 | | E(HARM)=0.000 E(CDIH)=17.558 E(NCS )=0.000 E(NOE )=34.973 | | 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)=-12436.285 E(kin)=2148.094 temperature=150.041 | | Etotal =-14584.379 grad(E)=19.532 E(BOND)=1061.619 E(ANGL)=718.882 | | E(DIHE)=2278.477 E(IMPR)=191.874 E(VDW )=1062.817 E(ELEC)=-19948.991 | | E(HARM)=0.000 E(CDIH)=17.361 E(NCS )=0.000 E(NOE )=33.583 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.566 E(kin)=18.166 temperature=1.269 | | Etotal =20.849 grad(E)=0.141 E(BOND)=21.210 E(ANGL)=15.133 | | E(DIHE)=6.512 E(IMPR)=5.753 E(VDW )=10.685 E(ELEC)=20.632 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=2.508 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12367.978 E(kin)=2162.616 temperature=151.055 | | Etotal =-14530.594 grad(E)=19.674 E(BOND)=1072.664 E(ANGL)=726.660 | | E(DIHE)=2269.249 E(IMPR)=192.840 E(VDW )=1090.571 E(ELEC)=-19934.425 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=34.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.045 E(kin)=30.411 temperature=2.124 | | Etotal =100.344 grad(E)=0.342 E(BOND)=22.755 E(ANGL)=23.737 | | E(DIHE)=9.897 E(IMPR)=7.372 E(VDW )=49.577 E(ELEC)=102.380 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=3.057 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : 0.01642 -0.00572 0.01816 ang. mom. [amu A/ps] : 29139.71967 85755.47799-184121.74259 kin. ener. [Kcal/mol] : 0.18147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-12741.523 E(kin)=1817.924 temperature=126.979 | | Etotal =-14559.447 grad(E)=19.778 E(BOND)=1070.486 E(ANGL)=748.709 | | E(DIHE)=2281.513 E(IMPR)=194.514 E(VDW )=1071.155 E(ELEC)=-19978.355 | | E(HARM)=0.000 E(CDIH)=17.558 E(NCS )=0.000 E(NOE )=34.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13157.215 E(kin)=1805.352 temperature=126.101 | | Etotal =-14962.567 grad(E)=18.491 E(BOND)=977.699 E(ANGL)=651.851 | | E(DIHE)=2265.170 E(IMPR)=166.488 E(VDW )=1147.816 E(ELEC)=-20220.119 | | E(HARM)=0.000 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=33.531 | | 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)=-13005.162 E(kin)=1840.101 temperature=128.528 | | Etotal =-14845.262 grad(E)=18.633 E(BOND)=993.540 E(ANGL)=670.661 | | E(DIHE)=2272.888 E(IMPR)=172.766 E(VDW )=1084.192 E(ELEC)=-20090.285 | | E(HARM)=0.000 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=33.552 | | 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)=125.042 E(kin)=27.950 temperature=1.952 | | Etotal =102.782 grad(E)=0.328 E(BOND)=26.903 E(ANGL)=21.690 | | E(DIHE)=5.627 E(IMPR)=5.803 E(VDW )=24.015 E(ELEC)=88.105 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=3.173 | | 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 622303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13241.448 E(kin)=1791.272 temperature=125.118 | | Etotal =-15032.720 grad(E)=18.073 E(BOND)=970.832 E(ANGL)=609.517 | | E(DIHE)=2269.670 E(IMPR)=163.179 E(VDW )=1218.817 E(ELEC)=-20315.657 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=34.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13205.974 E(kin)=1799.063 temperature=125.662 | | Etotal =-15005.037 grad(E)=18.154 E(BOND)=976.962 E(ANGL)=641.270 | | E(DIHE)=2267.160 E(IMPR)=166.755 E(VDW )=1187.975 E(ELEC)=-20296.258 | | E(HARM)=0.000 E(CDIH)=17.885 E(NCS )=0.000 E(NOE )=33.215 | | 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)=23.608 E(kin)=13.384 temperature=0.935 | | Etotal =24.793 grad(E)=0.148 E(BOND)=20.273 E(ANGL)=15.167 | | E(DIHE)=4.094 E(IMPR)=3.789 E(VDW )=14.603 E(ELEC)=34.385 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=1.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13105.568 E(kin)=1819.582 temperature=127.095 | | Etotal =-14925.149 grad(E)=18.394 E(BOND)=985.251 E(ANGL)=655.965 | | E(DIHE)=2270.024 E(IMPR)=169.761 E(VDW )=1136.084 E(ELEC)=-20193.271 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=33.383 | | E(COUP)=0.000 E(CARB)=0.000 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)=134.825 E(kin)=30.020 temperature=2.097 | | Etotal =109.413 grad(E)=0.349 E(BOND)=25.221 E(ANGL)=23.795 | | E(DIHE)=5.693 E(IMPR)=5.749 E(VDW )=55.567 E(ELEC)=122.795 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=2.429 | | 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 622666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13238.804 E(kin)=1800.707 temperature=125.777 | | Etotal =-15039.511 grad(E)=18.166 E(BOND)=964.647 E(ANGL)=616.688 | | E(DIHE)=2273.295 E(IMPR)=169.999 E(VDW )=1210.375 E(ELEC)=-20324.471 | | E(HARM)=0.000 E(CDIH)=17.929 E(NCS )=0.000 E(NOE )=32.026 | | 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)=-13238.594 E(kin)=1789.790 temperature=125.014 | | Etotal =-15028.384 grad(E)=18.098 E(BOND)=972.282 E(ANGL)=631.252 | | E(DIHE)=2275.553 E(IMPR)=163.363 E(VDW )=1214.455 E(ELEC)=-20336.324 | | E(HARM)=0.000 E(CDIH)=17.269 E(NCS )=0.000 E(NOE )=33.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.344 E(kin)=12.289 temperature=0.858 | | Etotal =15.716 grad(E)=0.108 E(BOND)=20.098 E(ANGL)=11.542 | | E(DIHE)=4.412 E(IMPR)=4.760 E(VDW )=7.248 E(ELEC)=20.486 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=1.606 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13149.910 E(kin)=1809.651 temperature=126.401 | | Etotal =-14959.561 grad(E)=18.295 E(BOND)=980.928 E(ANGL)=647.727 | | E(DIHE)=2271.867 E(IMPR)=167.628 E(VDW )=1162.208 E(ELEC)=-20240.955 | | E(HARM)=0.000 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=33.511 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.862 E(kin)=29.127 temperature=2.034 | | Etotal =102.135 grad(E)=0.323 E(BOND)=24.415 E(ANGL)=23.613 | | E(DIHE)=5.907 E(IMPR)=6.219 E(VDW )=58.659 E(ELEC)=121.408 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=2.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13243.290 E(kin)=1781.170 temperature=124.412 | | Etotal =-15024.460 grad(E)=18.148 E(BOND)=972.585 E(ANGL)=627.185 | | E(DIHE)=2292.279 E(IMPR)=170.529 E(VDW )=1171.683 E(ELEC)=-20308.765 | | E(HARM)=0.000 E(CDIH)=14.034 E(NCS )=0.000 E(NOE )=36.011 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13246.761 E(kin)=1789.648 temperature=125.004 | | Etotal =-15036.409 grad(E)=18.073 E(BOND)=970.950 E(ANGL)=621.876 | | E(DIHE)=2282.126 E(IMPR)=163.556 E(VDW )=1188.374 E(ELEC)=-20312.440 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=33.882 | | 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)=6.520 E(kin)=11.366 temperature=0.794 | | Etotal =12.429 grad(E)=0.132 E(BOND)=16.221 E(ANGL)=12.189 | | E(DIHE)=5.245 E(IMPR)=6.999 E(VDW )=18.607 E(ELEC)=23.748 | | E(HARM)=0.000 E(CDIH)=2.098 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 200 steps ----------------------------- | E(kin)+E(total)=-13174.123 E(kin)=1804.650 temperature=126.052 | | Etotal =-14978.773 grad(E)=18.240 E(BOND)=978.433 E(ANGL)=641.264 | | E(DIHE)=2274.432 E(IMPR)=166.610 E(VDW )=1168.749 E(ELEC)=-20258.827 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=33.604 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.643 E(kin)=27.269 temperature=1.905 | | Etotal =94.708 grad(E)=0.304 E(BOND)=23.055 E(ANGL)=24.097 | | E(DIHE)=7.265 E(IMPR)=6.661 E(VDW )=52.873 E(ELEC)=110.245 | | E(HARM)=0.000 E(CDIH)=2.301 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.00814 -0.00452 -0.00597 ang. mom. [amu A/ps] : 56135.14266 102227.83447 28665.76473 kin. ener. [Kcal/mol] : 0.03511 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-13564.057 E(kin)=1437.605 temperature=100.414 | | Etotal =-15001.662 grad(E)=18.269 E(BOND)=972.585 E(ANGL)=649.983 | | E(DIHE)=2292.279 E(IMPR)=170.529 E(VDW )=1171.683 E(ELEC)=-20308.765 | | E(HARM)=0.000 E(CDIH)=14.034 E(NCS )=0.000 E(NOE )=36.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13964.801 E(kin)=1451.667 temperature=101.397 | | Etotal =-15416.468 grad(E)=16.075 E(BOND)=901.339 E(ANGL)=533.972 | | E(DIHE)=2290.011 E(IMPR)=144.677 E(VDW )=1219.634 E(ELEC)=-20558.475 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=35.303 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13817.745 E(kin)=1479.956 temperature=103.373 | | Etotal =-15297.701 grad(E)=16.770 E(BOND)=912.214 E(ANGL)=564.772 | | E(DIHE)=2288.049 E(IMPR)=147.968 E(VDW )=1177.454 E(ELEC)=-20439.078 | | E(HARM)=0.000 E(CDIH)=17.046 E(NCS )=0.000 E(NOE )=33.875 | | 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)=126.891 E(kin)=29.613 temperature=2.068 | | Etotal =106.504 grad(E)=0.413 E(BOND)=19.473 E(ANGL)=29.075 | | E(DIHE)=4.365 E(IMPR)=7.059 E(VDW )=23.609 E(ELEC)=75.459 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=2.343 | | 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 624541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14033.604 E(kin)=1431.052 temperature=99.957 | | Etotal =-15464.656 grad(E)=16.297 E(BOND)=892.598 E(ANGL)=520.367 | | E(DIHE)=2272.449 E(IMPR)=146.948 E(VDW )=1313.526 E(ELEC)=-20663.652 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=37.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14010.796 E(kin)=1439.938 temperature=100.577 | | Etotal =-15450.734 grad(E)=16.273 E(BOND)=895.552 E(ANGL)=536.439 | | E(DIHE)=2283.150 E(IMPR)=142.529 E(VDW )=1271.134 E(ELEC)=-20632.792 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=35.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.263 E(kin)=12.785 temperature=0.893 | | Etotal =24.160 grad(E)=0.200 E(BOND)=13.166 E(ANGL)=9.596 | | E(DIHE)=6.185 E(IMPR)=5.154 E(VDW )=19.654 E(ELEC)=34.425 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=1.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13914.271 E(kin)=1459.947 temperature=101.975 | | Etotal =-15374.217 grad(E)=16.521 E(BOND)=903.883 E(ANGL)=550.605 | | E(DIHE)=2285.599 E(IMPR)=145.249 E(VDW )=1224.294 E(ELEC)=-20535.935 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=34.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.992 E(kin)=30.341 temperature=2.119 | | Etotal =108.712 grad(E)=0.409 E(BOND)=18.592 E(ANGL)=25.873 | | E(DIHE)=5.887 E(IMPR)=6.752 E(VDW )=51.631 E(ELEC)=113.229 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=2.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14037.336 E(kin)=1448.621 temperature=101.184 | | Etotal =-15485.957 grad(E)=16.301 E(BOND)=879.699 E(ANGL)=553.503 | | E(DIHE)=2273.155 E(IMPR)=148.171 E(VDW )=1270.120 E(ELEC)=-20659.279 | | E(HARM)=0.000 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=33.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14033.054 E(kin)=1432.908 temperature=100.086 | | Etotal =-15465.962 grad(E)=16.180 E(BOND)=892.400 E(ANGL)=548.232 | | E(DIHE)=2271.770 E(IMPR)=142.926 E(VDW )=1287.113 E(ELEC)=-20660.303 | | E(HARM)=0.000 E(CDIH)=17.432 E(NCS )=0.000 E(NOE )=34.468 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.667 E(kin)=11.666 temperature=0.815 | | Etotal =13.237 grad(E)=0.169 E(BOND)=11.760 E(ANGL)=10.917 | | E(DIHE)=4.796 E(IMPR)=5.481 E(VDW )=11.222 E(ELEC)=18.017 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=1.806 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13953.865 E(kin)=1450.934 temperature=101.345 | | Etotal =-15404.799 grad(E)=16.408 E(BOND)=900.055 E(ANGL)=549.814 | | E(DIHE)=2280.990 E(IMPR)=144.474 E(VDW )=1245.234 E(ELEC)=-20577.391 | | E(HARM)=0.000 E(CDIH)=17.328 E(NCS )=0.000 E(NOE )=34.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.236 E(kin)=28.663 temperature=2.002 | | Etotal =99.034 grad(E)=0.383 E(BOND)=17.489 E(ANGL)=22.074 | | E(DIHE)=8.560 E(IMPR)=6.450 E(VDW )=51.924 E(ELEC)=109.966 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=2.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14028.470 E(kin)=1448.828 temperature=101.198 | | Etotal =-15477.297 grad(E)=16.160 E(BOND)=903.513 E(ANGL)=542.946 | | E(DIHE)=2277.981 E(IMPR)=151.350 E(VDW )=1232.669 E(ELEC)=-20636.055 | | E(HARM)=0.000 E(CDIH)=20.473 E(NCS )=0.000 E(NOE )=29.826 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14033.565 E(kin)=1430.372 temperature=99.909 | | Etotal =-15463.938 grad(E)=16.165 E(BOND)=887.819 E(ANGL)=552.014 | | E(DIHE)=2274.749 E(IMPR)=150.168 E(VDW )=1245.021 E(ELEC)=-20626.511 | | E(HARM)=0.000 E(CDIH)=17.099 E(NCS )=0.000 E(NOE )=35.702 | | 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)=5.511 E(kin)=10.772 temperature=0.752 | | Etotal =11.142 grad(E)=0.160 E(BOND)=11.704 E(ANGL)=10.180 | | E(DIHE)=4.140 E(IMPR)=5.053 E(VDW )=14.178 E(ELEC)=17.590 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=3.779 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13973.790 E(kin)=1445.794 temperature=100.986 | | Etotal =-15419.584 grad(E)=16.347 E(BOND)=896.996 E(ANGL)=550.364 | | E(DIHE)=2279.430 E(IMPR)=145.898 E(VDW )=1245.181 E(ELEC)=-20589.671 | | E(HARM)=0.000 E(CDIH)=17.271 E(NCS )=0.000 E(NOE )=34.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.377 E(kin)=26.915 temperature=1.880 | | Etotal =89.680 grad(E)=0.357 E(BOND)=17.079 E(ANGL)=19.805 | | E(DIHE)=8.157 E(IMPR)=6.608 E(VDW )=45.523 E(ELEC)=97.976 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=2.653 | | 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] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.00339 -0.01234 0.00276 ang. mom. [amu A/ps] : -58628.61254-136621.97393 -96327.57591 kin. ener. [Kcal/mol] : 0.04920 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-14422.144 E(kin)=1055.153 temperature=73.701 | | Etotal =-15477.297 grad(E)=16.160 E(BOND)=903.513 E(ANGL)=542.946 | | E(DIHE)=2277.981 E(IMPR)=151.350 E(VDW )=1232.669 E(ELEC)=-20636.055 | | E(HARM)=0.000 E(CDIH)=20.473 E(NCS )=0.000 E(NOE )=29.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14769.242 E(kin)=1100.692 temperature=76.882 | | Etotal =-15869.934 grad(E)=14.015 E(BOND)=810.258 E(ANGL)=467.783 | | E(DIHE)=2275.062 E(IMPR)=125.728 E(VDW )=1254.471 E(ELEC)=-20849.615 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=34.048 | | 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)=-14632.972 E(kin)=1116.534 temperature=77.988 | | Etotal =-15749.507 grad(E)=14.539 E(BOND)=820.277 E(ANGL)=486.044 | | E(DIHE)=2277.892 E(IMPR)=132.955 E(VDW )=1224.862 E(ELEC)=-20740.689 | | E(HARM)=0.000 E(CDIH)=16.025 E(NCS )=0.000 E(NOE )=33.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.371 E(kin)=23.626 temperature=1.650 | | Etotal =95.378 grad(E)=0.447 E(BOND)=17.990 E(ANGL)=19.041 | | E(DIHE)=3.287 E(IMPR)=4.172 E(VDW )=11.171 E(ELEC)=64.809 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=2.150 | | 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 627745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14831.872 E(kin)=1076.548 temperature=75.195 | | Etotal =-15908.420 grad(E)=13.804 E(BOND)=824.471 E(ANGL)=443.510 | | E(DIHE)=2274.036 E(IMPR)=118.849 E(VDW )=1413.416 E(ELEC)=-21028.318 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=32.509 | | 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)=-14804.978 E(kin)=1080.617 temperature=75.479 | | Etotal =-15885.596 grad(E)=14.026 E(BOND)=811.377 E(ANGL)=464.764 | | E(DIHE)=2276.260 E(IMPR)=122.135 E(VDW )=1344.739 E(ELEC)=-20955.578 | | E(HARM)=0.000 E(CDIH)=16.096 E(NCS )=0.000 E(NOE )=34.611 | | 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)=17.679 E(kin)=12.536 temperature=0.876 | | Etotal =20.106 grad(E)=0.192 E(BOND)=15.316 E(ANGL)=9.533 | | E(DIHE)=2.224 E(IMPR)=3.841 E(VDW )=37.572 E(ELEC)=44.898 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=1.511 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14718.975 E(kin)=1098.576 temperature=76.734 | | Etotal =-15817.551 grad(E)=14.282 E(BOND)=815.827 E(ANGL)=475.404 | | E(DIHE)=2277.076 E(IMPR)=127.545 E(VDW )=1284.800 E(ELEC)=-20848.134 | | E(HARM)=0.000 E(CDIH)=16.060 E(NCS )=0.000 E(NOE )=33.869 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.335 E(kin)=26.080 temperature=1.822 | | Etotal =96.853 grad(E)=0.429 E(BOND)=17.289 E(ANGL)=18.437 | | E(DIHE)=2.923 E(IMPR)=6.734 E(VDW )=66.037 E(ELEC)=121.047 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=2.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14841.023 E(kin)=1082.741 temperature=75.628 | | Etotal =-15923.764 grad(E)=13.835 E(BOND)=823.385 E(ANGL)=440.263 | | E(DIHE)=2282.495 E(IMPR)=121.061 E(VDW )=1297.513 E(ELEC)=-20939.159 | | E(HARM)=0.000 E(CDIH)=17.779 E(NCS )=0.000 E(NOE )=32.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14838.238 E(kin)=1075.220 temperature=75.102 | | Etotal =-15913.459 grad(E)=13.909 E(BOND)=806.482 E(ANGL)=453.955 | | E(DIHE)=2282.503 E(IMPR)=119.051 E(VDW )=1353.479 E(ELEC)=-20978.055 | | E(HARM)=0.000 E(CDIH)=14.891 E(NCS )=0.000 E(NOE )=34.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.760 E(kin)=9.431 temperature=0.659 | | Etotal =9.945 grad(E)=0.157 E(BOND)=17.134 E(ANGL)=7.022 | | E(DIHE)=3.328 E(IMPR)=4.216 E(VDW )=35.006 E(ELEC)=39.486 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=1.698 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14758.730 E(kin)=1090.791 temperature=76.190 | | Etotal =-15849.520 grad(E)=14.158 E(BOND)=812.712 E(ANGL)=468.254 | | E(DIHE)=2278.885 E(IMPR)=124.714 E(VDW )=1307.693 E(ELEC)=-20891.441 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=33.992 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.412 E(kin)=24.583 temperature=1.717 | | Etotal =91.273 grad(E)=0.403 E(BOND)=17.791 E(ANGL)=18.582 | | E(DIHE)=3.991 E(IMPR)=7.225 E(VDW )=66.060 E(ELEC)=118.486 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=1.913 | | 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 630408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14831.238 E(kin)=1066.644 temperature=74.503 | | Etotal =-15897.882 grad(E)=13.993 E(BOND)=820.243 E(ANGL)=478.852 | | E(DIHE)=2280.574 E(IMPR)=125.735 E(VDW )=1329.257 E(ELEC)=-20977.611 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=32.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14833.067 E(kin)=1072.264 temperature=74.896 | | Etotal =-15905.332 grad(E)=13.921 E(BOND)=803.048 E(ANGL)=462.647 | | E(DIHE)=2279.994 E(IMPR)=122.227 E(VDW )=1311.513 E(ELEC)=-20932.334 | | E(HARM)=0.000 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=31.905 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.152 E(kin)=9.212 temperature=0.643 | | Etotal =9.636 grad(E)=0.148 E(BOND)=15.683 E(ANGL)=8.922 | | E(DIHE)=3.883 E(IMPR)=3.498 E(VDW )=8.663 E(ELEC)=17.291 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=1.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14777.314 E(kin)=1086.159 temperature=75.866 | | Etotal =-15863.473 grad(E)=14.099 E(BOND)=810.296 E(ANGL)=466.853 | | E(DIHE)=2279.162 E(IMPR)=124.092 E(VDW )=1308.648 E(ELEC)=-20901.664 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=33.470 | | 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 200 steps ----------------------- | E(kin)+E(total)=100.925 E(kin)=23.212 temperature=1.621 | | Etotal =82.797 grad(E)=0.371 E(BOND)=17.788 E(ANGL)=16.875 | | E(DIHE)=3.993 E(IMPR)=6.585 E(VDW )=57.397 E(ELEC)=104.487 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=2.031 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.01067 0.00130 0.00786 ang. mom. [amu A/ps] : -88924.45165 -4586.91401 29939.22941 kin. ener. [Kcal/mol] : 0.05085 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-15188.026 E(kin)=709.856 temperature=49.582 | | Etotal =-15897.882 grad(E)=13.993 E(BOND)=820.243 E(ANGL)=478.852 | | E(DIHE)=2280.574 E(IMPR)=125.735 E(VDW )=1329.257 E(ELEC)=-20977.611 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=32.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15558.830 E(kin)=727.239 temperature=50.796 | | Etotal =-16286.069 grad(E)=11.548 E(BOND)=730.570 E(ANGL)=379.109 | | E(DIHE)=2275.500 E(IMPR)=102.449 E(VDW )=1333.253 E(ELEC)=-21153.703 | | E(HARM)=0.000 E(CDIH)=17.104 E(NCS )=0.000 E(NOE )=29.650 | | 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)=-15421.869 E(kin)=761.097 temperature=53.161 | | Etotal =-16182.966 grad(E)=11.919 E(BOND)=734.101 E(ANGL)=406.855 | | E(DIHE)=2274.580 E(IMPR)=107.256 E(VDW )=1319.012 E(ELEC)=-21070.400 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=30.325 | | 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)=115.003 E(kin)=25.850 temperature=1.806 | | Etotal =96.186 grad(E)=0.538 E(BOND)=21.650 E(ANGL)=21.369 | | E(DIHE)=1.981 E(IMPR)=3.931 E(VDW )=8.681 E(ELEC)=72.633 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=0.813 | | 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 631851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15614.159 E(kin)=714.196 temperature=49.885 | | Etotal =-16328.355 grad(E)=11.139 E(BOND)=732.836 E(ANGL)=372.547 | | E(DIHE)=2268.592 E(IMPR)=101.366 E(VDW )=1436.212 E(ELEC)=-21282.747 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=30.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15594.967 E(kin)=721.984 temperature=50.429 | | Etotal =-16316.952 grad(E)=11.282 E(BOND)=717.134 E(ANGL)=381.369 | | E(DIHE)=2275.123 E(IMPR)=100.262 E(VDW )=1397.441 E(ELEC)=-21234.054 | | E(HARM)=0.000 E(CDIH)=14.156 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 50 steps ----------------------- | E(kin)+E(total)=15.258 E(kin)=8.908 temperature=0.622 | | Etotal =14.559 grad(E)=0.195 E(BOND)=17.666 E(ANGL)=7.752 | | E(DIHE)=3.114 E(IMPR)=2.539 E(VDW )=34.694 E(ELEC)=49.856 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=1.463 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15508.418 E(kin)=741.541 temperature=51.795 | | Etotal =-16249.959 grad(E)=11.600 E(BOND)=725.617 E(ANGL)=394.112 | | E(DIHE)=2274.851 E(IMPR)=103.759 E(VDW )=1358.226 E(ELEC)=-21152.227 | | E(HARM)=0.000 E(CDIH)=14.730 E(NCS )=0.000 E(NOE )=30.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.248 E(kin)=27.500 temperature=1.921 | | Etotal =96.020 grad(E)=0.515 E(BOND)=21.503 E(ANGL)=20.512 | | E(DIHE)=2.624 E(IMPR)=4.814 E(VDW )=46.661 E(ELEC)=102.841 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=1.348 | | 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 632442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15611.574 E(kin)=723.128 temperature=50.509 | | Etotal =-16334.702 grad(E)=11.014 E(BOND)=734.993 E(ANGL)=372.906 | | E(DIHE)=2274.012 E(IMPR)=104.162 E(VDW )=1409.598 E(ELEC)=-21277.838 | | E(HARM)=0.000 E(CDIH)=14.269 E(NCS )=0.000 E(NOE )=33.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15621.500 E(kin)=715.679 temperature=49.989 | | Etotal =-16337.179 grad(E)=11.190 E(BOND)=719.517 E(ANGL)=380.782 | | E(DIHE)=2271.733 E(IMPR)=101.389 E(VDW )=1417.218 E(ELEC)=-21275.957 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=31.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.893 E(kin)=7.488 temperature=0.523 | | Etotal =9.936 grad(E)=0.144 E(BOND)=17.149 E(ANGL)=6.273 | | E(DIHE)=2.107 E(IMPR)=2.728 E(VDW )=6.837 E(ELEC)=17.069 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=1.088 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15546.112 E(kin)=732.920 temperature=51.193 | | Etotal =-16279.032 grad(E)=11.464 E(BOND)=723.584 E(ANGL)=389.669 | | E(DIHE)=2273.812 E(IMPR)=102.969 E(VDW )=1377.890 E(ELEC)=-21193.470 | | E(HARM)=0.000 E(CDIH)=15.340 E(NCS )=0.000 E(NOE )=31.174 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.074 E(kin)=25.913 temperature=1.810 | | Etotal =88.713 grad(E)=0.470 E(BOND)=20.360 E(ANGL)=18.251 | | E(DIHE)=2.869 E(IMPR)=4.379 E(VDW )=47.333 E(ELEC)=102.713 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=1.299 | | 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 632979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15594.119 E(kin)=709.721 temperature=49.573 | | Etotal =-16303.840 grad(E)=11.459 E(BOND)=731.891 E(ANGL)=395.746 | | E(DIHE)=2270.733 E(IMPR)=102.256 E(VDW )=1382.533 E(ELEC)=-21237.844 | | E(HARM)=0.000 E(CDIH)=19.077 E(NCS )=0.000 E(NOE )=31.768 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15607.877 E(kin)=713.645 temperature=49.847 | | Etotal =-16321.522 grad(E)=11.259 E(BOND)=718.370 E(ANGL)=385.988 | | E(DIHE)=2270.001 E(IMPR)=100.989 E(VDW )=1397.377 E(ELEC)=-21241.430 | | E(HARM)=0.000 E(CDIH)=14.766 E(NCS )=0.000 E(NOE )=32.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.845 E(kin)=6.050 temperature=0.423 | | Etotal =8.741 grad(E)=0.108 E(BOND)=16.614 E(ANGL)=5.682 | | E(DIHE)=1.581 E(IMPR)=2.912 E(VDW )=7.207 E(ELEC)=14.580 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=1.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15561.553 E(kin)=728.101 temperature=50.857 | | Etotal =-16289.655 grad(E)=11.412 E(BOND)=722.280 E(ANGL)=388.749 | | E(DIHE)=2272.859 E(IMPR)=102.474 E(VDW )=1382.762 E(ELEC)=-21205.460 | | E(HARM)=0.000 E(CDIH)=15.196 E(NCS )=0.000 E(NOE )=31.485 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.871 E(kin)=24.133 temperature=1.686 | | Etotal =79.121 grad(E)=0.420 E(BOND)=19.622 E(ANGL)=16.138 | | E(DIHE)=3.086 E(IMPR)=4.152 E(VDW )=42.006 E(ELEC)=91.635 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=1.477 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 velocity [A/ps] : -0.00512 0.00578 -0.01786 ang. mom. [amu A/ps] : -15366.05540 23578.46691 -10822.39282 kin. ener. [Kcal/mol] : 0.10868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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)=-15944.645 E(kin)=359.195 temperature=25.089 | | Etotal =-16303.840 grad(E)=11.459 E(BOND)=731.891 E(ANGL)=395.746 | | E(DIHE)=2270.733 E(IMPR)=102.256 E(VDW )=1382.533 E(ELEC)=-21237.844 | | E(HARM)=0.000 E(CDIH)=19.077 E(NCS )=0.000 E(NOE )=31.768 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16331.205 E(kin)=370.660 temperature=25.890 | | Etotal =-16701.865 grad(E)=7.975 E(BOND)=646.010 E(ANGL)=309.291 | | E(DIHE)=2268.595 E(IMPR)=85.035 E(VDW )=1415.905 E(ELEC)=-21469.255 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=29.618 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16191.991 E(kin)=404.914 temperature=28.283 | | Etotal =-16596.906 grad(E)=8.671 E(BOND)=646.256 E(ANGL)=325.082 | | E(DIHE)=2267.365 E(IMPR)=87.186 E(VDW )=1383.245 E(ELEC)=-21350.960 | | E(HARM)=0.000 E(CDIH)=13.942 E(NCS )=0.000 E(NOE )=30.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.074 E(kin)=26.707 temperature=1.865 | | Etotal =95.223 grad(E)=0.714 E(BOND)=15.401 E(ANGL)=17.793 | | E(DIHE)=1.207 E(IMPR)=3.179 E(VDW )=14.097 E(ELEC)=76.771 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=0.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16378.518 E(kin)=355.992 temperature=24.866 | | Etotal =-16734.510 grad(E)=7.694 E(BOND)=640.711 E(ANGL)=292.356 | | E(DIHE)=2266.701 E(IMPR)=83.957 E(VDW )=1517.521 E(ELEC)=-21581.935 | | E(HARM)=0.000 E(CDIH)=14.562 E(NCS )=0.000 E(NOE )=31.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16357.704 E(kin)=363.266 temperature=25.374 | | Etotal =-16720.970 grad(E)=7.837 E(BOND)=633.477 E(ANGL)=303.442 | | E(DIHE)=2267.970 E(IMPR)=81.331 E(VDW )=1480.461 E(ELEC)=-21534.614 | | E(HARM)=0.000 E(CDIH)=15.099 E(NCS )=0.000 E(NOE )=31.864 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.890 E(kin)=6.352 temperature=0.444 | | Etotal =13.408 grad(E)=0.217 E(BOND)=11.783 E(ANGL)=6.190 | | E(DIHE)=1.491 E(IMPR)=2.627 E(VDW )=28.425 E(ELEC)=39.320 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=1.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16274.848 E(kin)=384.090 temperature=26.828 | | Etotal =-16658.938 grad(E)=8.254 E(BOND)=639.866 E(ANGL)=314.262 | | E(DIHE)=2267.667 E(IMPR)=84.259 E(VDW )=1431.853 E(ELEC)=-21442.787 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=31.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.480 E(kin)=28.469 temperature=1.988 | | Etotal =92.041 grad(E)=0.673 E(BOND)=15.128 E(ANGL)=17.162 | | E(DIHE)=1.390 E(IMPR)=4.132 E(VDW )=53.536 E(ELEC)=110.237 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=1.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16367.391 E(kin)=361.539 temperature=25.253 | | Etotal =-16728.930 grad(E)=7.680 E(BOND)=623.837 E(ANGL)=300.798 | | E(DIHE)=2269.332 E(IMPR)=80.779 E(VDW )=1424.614 E(ELEC)=-21474.364 | | E(HARM)=0.000 E(CDIH)=16.010 E(NCS )=0.000 E(NOE )=30.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16374.413 E(kin)=356.703 temperature=24.915 | | Etotal =-16731.116 grad(E)=7.751 E(BOND)=630.276 E(ANGL)=300.609 | | E(DIHE)=2270.689 E(IMPR)=81.541 E(VDW )=1478.078 E(ELEC)=-21537.652 | | E(HARM)=0.000 E(CDIH)=14.302 E(NCS )=0.000 E(NOE )=31.042 | | 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)=3.565 E(kin)=4.671 temperature=0.326 | | Etotal =6.024 grad(E)=0.120 E(BOND)=11.122 E(ANGL)=3.508 | | E(DIHE)=1.962 E(IMPR)=1.680 E(VDW )=30.919 E(ELEC)=36.429 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=0.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16308.036 E(kin)=374.961 temperature=26.190 | | Etotal =-16682.997 grad(E)=8.086 E(BOND)=636.669 E(ANGL)=309.711 | | E(DIHE)=2268.674 E(IMPR)=83.353 E(VDW )=1447.261 E(ELEC)=-21474.409 | | E(HARM)=0.000 E(CDIH)=14.448 E(NCS )=0.000 E(NOE )=31.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.809 E(kin)=26.726 temperature=1.867 | | Etotal =82.568 grad(E)=0.602 E(BOND)=14.637 E(ANGL)=15.553 | | E(DIHE)=2.145 E(IMPR)=3.737 E(VDW )=52.002 E(ELEC)=102.682 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=1.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16341.182 E(kin)=348.963 temperature=24.374 | | Etotal =-16690.145 grad(E)=8.076 E(BOND)=636.816 E(ANGL)=322.076 | | E(DIHE)=2269.344 E(IMPR)=83.498 E(VDW )=1403.212 E(ELEC)=-21449.017 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=29.380 | | 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)=-16357.211 E(kin)=354.528 temperature=24.763 | | Etotal =-16711.739 grad(E)=7.844 E(BOND)=629.095 E(ANGL)=308.732 | | E(DIHE)=2269.830 E(IMPR)=83.258 E(VDW )=1415.863 E(ELEC)=-21463.703 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=30.481 | | 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)=8.528 E(kin)=3.838 temperature=0.268 | | Etotal =10.261 grad(E)=0.094 E(BOND)=9.846 E(ANGL)=4.863 | | E(DIHE)=1.460 E(IMPR)=1.771 E(VDW )=10.639 E(ELEC)=21.407 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=0.996 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16320.330 E(kin)=369.853 temperature=25.834 | | Etotal =-16690.183 grad(E)=8.026 E(BOND)=634.776 E(ANGL)=309.466 | | E(DIHE)=2268.963 E(IMPR)=83.329 E(VDW )=1439.412 E(ELEC)=-21471.732 | | E(HARM)=0.000 E(CDIH)=14.512 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 200 steps ----------------------- | E(kin)+E(total)=95.014 E(kin)=24.853 temperature=1.736 | | Etotal =72.762 grad(E)=0.534 E(BOND)=13.988 E(ANGL)=13.693 | | E(DIHE)=2.058 E(IMPR)=3.356 E(VDW )=47.343 E(ELEC)=89.687 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=1.089 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80598 17.30540 18.31348 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= 14409 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16690.145 grad(E)=8.076 E(BOND)=636.816 E(ANGL)=322.076 | | E(DIHE)=2269.344 E(IMPR)=83.498 E(VDW )=1403.212 E(ELEC)=-21449.017 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=29.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16698.069 grad(E)=7.774 E(BOND)=633.156 E(ANGL)=318.618 | | E(DIHE)=2269.310 E(IMPR)=82.724 E(VDW )=1403.092 E(ELEC)=-21448.842 | | E(HARM)=0.000 E(CDIH)=14.489 E(NCS )=0.000 E(NOE )=29.384 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16755.697 grad(E)=5.361 E(BOND)=605.134 E(ANGL)=293.628 | | E(DIHE)=2269.050 E(IMPR)=78.198 E(VDW )=1402.105 E(ELEC)=-21447.258 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=29.425 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16797.354 grad(E)=4.891 E(BOND)=576.709 E(ANGL)=276.506 | | E(DIHE)=2268.778 E(IMPR)=81.345 E(VDW )=1400.741 E(ELEC)=-21444.339 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=29.508 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16809.454 grad(E)=7.710 E(BOND)=558.083 E(ANGL)=270.939 | | E(DIHE)=2268.201 E(IMPR)=94.502 E(VDW )=1400.040 E(ELEC)=-21444.093 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=29.582 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16820.589 grad(E)=4.097 E(BOND)=563.349 E(ANGL)=272.337 | | E(DIHE)=2268.404 E(IMPR)=76.369 E(VDW )=1400.274 E(ELEC)=-21444.194 | | E(HARM)=0.000 E(CDIH)=13.322 E(NCS )=0.000 E(NOE )=29.549 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16844.768 grad(E)=2.512 E(BOND)=552.904 E(ANGL)=265.191 | | E(DIHE)=2268.167 E(IMPR)=72.026 E(VDW )=1399.849 E(ELEC)=-21445.938 | | E(HARM)=0.000 E(CDIH)=13.451 E(NCS )=0.000 E(NOE )=29.582 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16852.146 grad(E)=2.989 E(BOND)=550.051 E(ANGL)=261.331 | | E(DIHE)=2268.011 E(IMPR)=73.172 E(VDW )=1399.604 E(ELEC)=-21447.576 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=29.624 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16858.955 grad(E)=4.694 E(BOND)=548.536 E(ANGL)=257.531 | | E(DIHE)=2268.027 E(IMPR)=77.048 E(VDW )=1398.895 E(ELEC)=-21452.249 | | E(HARM)=0.000 E(CDIH)=13.618 E(NCS )=0.000 E(NOE )=29.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16862.676 grad(E)=2.727 E(BOND)=548.250 E(ANGL)=258.378 | | E(DIHE)=2268.000 E(IMPR)=70.834 E(VDW )=1399.121 E(ELEC)=-21450.503 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=29.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16873.607 grad(E)=2.242 E(BOND)=545.932 E(ANGL)=255.436 | | E(DIHE)=2267.827 E(IMPR)=69.694 E(VDW )=1398.186 E(ELEC)=-21453.827 | | E(HARM)=0.000 E(CDIH)=13.541 E(NCS )=0.000 E(NOE )=29.604 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16874.314 grad(E)=2.838 E(BOND)=545.775 E(ANGL)=254.806 | | E(DIHE)=2267.783 E(IMPR)=71.195 E(VDW )=1397.908 E(ELEC)=-21454.915 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=29.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16888.726 grad(E)=2.090 E(BOND)=544.470 E(ANGL)=251.150 | | E(DIHE)=2267.428 E(IMPR)=68.715 E(VDW )=1396.395 E(ELEC)=-21459.958 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=29.556 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16889.592 grad(E)=2.597 E(BOND)=545.040 E(ANGL)=250.601 | | E(DIHE)=2267.336 E(IMPR)=69.902 E(VDW )=1395.991 E(ELEC)=-21461.529 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=29.549 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16900.110 grad(E)=2.920 E(BOND)=544.707 E(ANGL)=247.687 | | E(DIHE)=2267.365 E(IMPR)=71.604 E(VDW )=1394.158 E(ELEC)=-21468.880 | | E(HARM)=0.000 E(CDIH)=13.676 E(NCS )=0.000 E(NOE )=29.573 | | 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= 0.0000 ----------------------- | Etotal =-16900.454 grad(E)=2.449 E(BOND)=544.372 E(ANGL)=247.875 | | E(DIHE)=2267.352 E(IMPR)=70.114 E(VDW )=1394.399 E(ELEC)=-21467.774 | | E(HARM)=0.000 E(CDIH)=13.639 E(NCS )=0.000 E(NOE )=29.567 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16912.724 grad(E)=1.925 E(BOND)=544.466 E(ANGL)=245.408 | | E(DIHE)=2267.206 E(IMPR)=68.403 E(VDW )=1393.299 E(ELEC)=-21474.927 | | E(HARM)=0.000 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=29.627 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16913.693 grad(E)=2.477 E(BOND)=545.522 E(ANGL)=245.067 | | E(DIHE)=2267.177 E(IMPR)=69.594 E(VDW )=1392.989 E(ELEC)=-21477.568 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=29.654 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16929.479 grad(E)=2.034 E(BOND)=546.577 E(ANGL)=242.860 | | E(DIHE)=2266.998 E(IMPR)=68.956 E(VDW )=1392.322 E(ELEC)=-21490.606 | | E(HARM)=0.000 E(CDIH)=13.680 E(NCS )=0.000 E(NOE )=29.734 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16930.085 grad(E)=2.447 E(BOND)=547.665 E(ANGL)=243.047 | | E(DIHE)=2266.973 E(IMPR)=70.223 E(VDW )=1392.290 E(ELEC)=-21493.698 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=29.758 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-16934.987 grad(E)=4.938 E(BOND)=550.507 E(ANGL)=243.140 | | E(DIHE)=2266.443 E(IMPR)=78.110 E(VDW )=1393.342 E(ELEC)=-21509.764 | | E(HARM)=0.000 E(CDIH)=13.410 E(NCS )=0.000 E(NOE )=29.826 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-16939.533 grad(E)=2.738 E(BOND)=547.879 E(ANGL)=242.440 | | E(DIHE)=2266.632 E(IMPR)=70.693 E(VDW )=1392.734 E(ELEC)=-21503.203 | | E(HARM)=0.000 E(CDIH)=13.499 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16948.542 grad(E)=1.792 E(BOND)=549.808 E(ANGL)=241.795 | | E(DIHE)=2266.308 E(IMPR)=68.854 E(VDW )=1393.557 E(ELEC)=-21512.092 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=29.789 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16948.561 grad(E)=1.708 E(BOND)=549.605 E(ANGL)=241.772 | | E(DIHE)=2266.321 E(IMPR)=68.702 E(VDW )=1393.508 E(ELEC)=-21511.698 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=29.789 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16953.527 grad(E)=1.376 E(BOND)=548.727 E(ANGL)=240.756 | | E(DIHE)=2266.192 E(IMPR)=67.992 E(VDW )=1393.866 E(ELEC)=-21514.274 | | E(HARM)=0.000 E(CDIH)=13.460 E(NCS )=0.000 E(NOE )=29.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16954.554 grad(E)=2.013 E(BOND)=548.779 E(ANGL)=240.452 | | E(DIHE)=2266.118 E(IMPR)=68.796 E(VDW )=1394.173 E(ELEC)=-21516.087 | | E(HARM)=0.000 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=29.731 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16959.069 grad(E)=2.375 E(BOND)=548.325 E(ANGL)=239.955 | | E(DIHE)=2266.046 E(IMPR)=68.982 E(VDW )=1395.022 E(ELEC)=-21520.572 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=29.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16959.361 grad(E)=1.863 E(BOND)=548.226 E(ANGL)=239.934 | | E(DIHE)=2266.057 E(IMPR)=68.101 E(VDW )=1394.832 E(ELEC)=-21519.688 | | E(HARM)=0.000 E(CDIH)=13.477 E(NCS )=0.000 E(NOE )=29.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16965.670 grad(E)=1.326 E(BOND)=546.768 E(ANGL)=239.342 | | E(DIHE)=2266.140 E(IMPR)=67.105 E(VDW )=1395.375 E(ELEC)=-21523.520 | | E(HARM)=0.000 E(CDIH)=13.406 E(NCS )=0.000 E(NOE )=29.715 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-16968.168 grad(E)=1.880 E(BOND)=546.516 E(ANGL)=239.693 | | E(DIHE)=2266.290 E(IMPR)=67.947 E(VDW )=1396.170 E(ELEC)=-21527.871 | | E(HARM)=0.000 E(CDIH)=13.346 E(NCS )=0.000 E(NOE )=29.742 | | E(COUP)=0.000 E(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 =-16972.973 grad(E)=2.674 E(BOND)=545.643 E(ANGL)=240.662 | | E(DIHE)=2266.112 E(IMPR)=70.635 E(VDW )=1397.661 E(ELEC)=-21536.987 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=29.826 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16974.222 grad(E)=1.744 E(BOND)=545.308 E(ANGL)=240.031 | | E(DIHE)=2266.142 E(IMPR)=68.097 E(VDW )=1397.121 E(ELEC)=-21534.146 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=29.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16978.899 grad(E)=1.534 E(BOND)=544.500 E(ANGL)=239.912 | | E(DIHE)=2265.933 E(IMPR)=68.037 E(VDW )=1397.909 E(ELEC)=-21538.690 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=29.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16978.948 grad(E)=1.383 E(BOND)=544.445 E(ANGL)=239.852 | | E(DIHE)=2265.949 E(IMPR)=67.779 E(VDW )=1397.825 E(ELEC)=-21538.270 | | E(HARM)=0.000 E(CDIH)=13.621 E(NCS )=0.000 E(NOE )=29.850 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.878 grad(E)=1.059 E(BOND)=543.639 E(ANGL)=239.222 | | E(DIHE)=2265.868 E(IMPR)=67.324 E(VDW )=1398.016 E(ELEC)=-21540.542 | | E(HARM)=0.000 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=29.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16983.334 grad(E)=1.417 E(BOND)=543.615 E(ANGL)=239.142 | | E(DIHE)=2265.854 E(IMPR)=67.870 E(VDW )=1398.140 E(ELEC)=-21541.619 | | E(HARM)=0.000 E(CDIH)=13.734 E(NCS )=0.000 E(NOE )=29.930 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16988.702 grad(E)=1.514 E(BOND)=543.238 E(ANGL)=238.423 | | E(DIHE)=2265.865 E(IMPR)=68.068 E(VDW )=1398.471 E(ELEC)=-21546.389 | | E(HARM)=0.000 E(CDIH)=13.619 E(NCS )=0.000 E(NOE )=30.004 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16988.985 grad(E)=1.907 E(BOND)=543.495 E(ANGL)=238.444 | | E(DIHE)=2265.882 E(IMPR)=68.724 E(VDW )=1398.608 E(ELEC)=-21547.756 | | E(HARM)=0.000 E(CDIH)=13.591 E(NCS )=0.000 E(NOE )=30.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16992.504 grad(E)=2.181 E(BOND)=545.505 E(ANGL)=238.668 | | E(DIHE)=2265.995 E(IMPR)=69.585 E(VDW )=1399.504 E(ELEC)=-21555.406 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=30.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-16993.088 grad(E)=1.497 E(BOND)=544.717 E(ANGL)=238.430 | | E(DIHE)=2265.955 E(IMPR)=68.278 E(VDW )=1399.220 E(ELEC)=-21553.319 | | E(HARM)=0.000 E(CDIH)=13.554 E(NCS )=0.000 E(NOE )=30.077 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.987 grad(E)=1.064 E(BOND)=545.064 E(ANGL)=238.097 | | E(DIHE)=2266.036 E(IMPR)=67.897 E(VDW )=1399.645 E(ELEC)=-21557.422 | | E(HARM)=0.000 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=30.072 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.598 grad(E)=1.505 E(BOND)=546.455 E(ANGL)=238.318 | | E(DIHE)=2266.173 E(IMPR)=68.638 E(VDW )=1400.254 E(ELEC)=-21562.234 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=30.072 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17000.860 grad(E)=2.713 E(BOND)=547.948 E(ANGL)=238.138 | | E(DIHE)=2266.519 E(IMPR)=70.897 E(VDW )=1401.612 E(ELEC)=-21569.836 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=30.069 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17002.065 grad(E)=1.613 E(BOND)=547.056 E(ANGL)=237.990 | | E(DIHE)=2266.381 E(IMPR)=68.644 E(VDW )=1401.059 E(ELEC)=-21567.027 | | E(HARM)=0.000 E(CDIH)=13.764 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.621 grad(E)=1.410 E(BOND)=547.221 E(ANGL)=237.216 | | E(DIHE)=2266.518 E(IMPR)=68.501 E(VDW )=1402.098 E(ELEC)=-21570.967 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=30.066 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17005.624 grad(E)=1.447 E(BOND)=547.246 E(ANGL)=237.208 | | E(DIHE)=2266.523 E(IMPR)=68.552 E(VDW )=1402.128 E(ELEC)=-21571.070 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=30.066 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.015 grad(E)=1.124 E(BOND)=547.385 E(ANGL)=236.404 | | E(DIHE)=2266.403 E(IMPR)=68.058 E(VDW )=1403.237 E(ELEC)=-21574.260 | | E(HARM)=0.000 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=30.066 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17009.136 grad(E)=1.340 E(BOND)=547.568 E(ANGL)=236.311 | | E(DIHE)=2266.380 E(IMPR)=68.326 E(VDW )=1403.507 E(ELEC)=-21574.982 | | E(HARM)=0.000 E(CDIH)=13.688 E(NCS )=0.000 E(NOE )=30.067 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17011.918 grad(E)=1.366 E(BOND)=547.961 E(ANGL)=235.903 | | E(DIHE)=2266.225 E(IMPR)=68.486 E(VDW )=1404.976 E(ELEC)=-21579.250 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=30.054 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17011.934 grad(E)=1.264 E(BOND)=547.892 E(ANGL)=235.905 | | E(DIHE)=2266.234 E(IMPR)=68.333 E(VDW )=1404.866 E(ELEC)=-21578.944 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=30.054 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.122 grad(E)=0.937 E(BOND)=548.014 E(ANGL)=236.084 | | E(DIHE)=2266.258 E(IMPR)=67.329 E(VDW )=1406.290 E(ELEC)=-21582.948 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.033 | | 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 =-17015.399 grad(E)=1.206 E(BOND)=548.331 E(ANGL)=236.350 | | E(DIHE)=2266.275 E(IMPR)=67.399 E(VDW )=1406.880 E(ELEC)=-21584.522 | | E(HARM)=0.000 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=30.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17018.521 grad(E)=1.477 E(BOND)=547.215 E(ANGL)=236.291 | | E(DIHE)=2266.080 E(IMPR)=67.425 E(VDW )=1408.774 E(ELEC)=-21588.169 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=30.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17018.521 grad(E)=1.454 E(BOND)=547.222 E(ANGL)=236.283 | | E(DIHE)=2266.083 E(IMPR)=67.398 E(VDW )=1408.744 E(ELEC)=-21588.113 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=30.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17021.163 grad(E)=1.228 E(BOND)=546.295 E(ANGL)=236.352 | | E(DIHE)=2265.827 E(IMPR)=66.974 E(VDW )=1410.747 E(ELEC)=-21591.226 | | E(HARM)=0.000 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=30.072 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17021.227 grad(E)=1.048 E(BOND)=546.322 E(ANGL)=236.283 | | E(DIHE)=2265.858 E(IMPR)=66.788 E(VDW )=1410.469 E(ELEC)=-21590.812 | | E(HARM)=0.000 E(CDIH)=13.797 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17023.269 grad(E)=0.744 E(BOND)=545.506 E(ANGL)=235.879 | | E(DIHE)=2265.824 E(IMPR)=66.383 E(VDW )=1411.341 E(ELEC)=-21592.042 | | E(HARM)=0.000 E(CDIH)=13.777 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17023.773 grad(E)=1.045 E(BOND)=545.206 E(ANGL)=235.776 | | E(DIHE)=2265.809 E(IMPR)=66.560 E(VDW )=1412.067 E(ELEC)=-21593.024 | | E(HARM)=0.000 E(CDIH)=13.772 E(NCS )=0.000 E(NOE )=30.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17024.582 grad(E)=1.988 E(BOND)=545.648 E(ANGL)=235.608 | | E(DIHE)=2265.722 E(IMPR)=67.474 E(VDW )=1413.778 E(ELEC)=-21596.517 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=30.008 | | 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 =-17025.283 grad(E)=1.103 E(BOND)=545.287 E(ANGL)=235.573 | | E(DIHE)=2265.752 E(IMPR)=66.387 E(VDW )=1413.068 E(ELEC)=-21595.103 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=30.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17027.162 grad(E)=0.839 E(BOND)=545.882 E(ANGL)=235.482 | | E(DIHE)=2265.697 E(IMPR)=66.181 E(VDW )=1414.023 E(ELEC)=-21598.080 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=29.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17027.282 grad(E)=1.049 E(BOND)=546.187 E(ANGL)=235.532 | | E(DIHE)=2265.683 E(IMPR)=66.394 E(VDW )=1414.343 E(ELEC)=-21599.043 | | E(HARM)=0.000 E(CDIH)=13.665 E(NCS )=0.000 E(NOE )=29.957 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17029.293 grad(E)=1.064 E(BOND)=546.917 E(ANGL)=235.204 | | E(DIHE)=2265.531 E(IMPR)=66.382 E(VDW )=1415.505 E(ELEC)=-21602.327 | | E(HARM)=0.000 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=29.909 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17029.314 grad(E)=1.180 E(BOND)=547.045 E(ANGL)=235.194 | | E(DIHE)=2265.516 E(IMPR)=66.511 E(VDW )=1415.643 E(ELEC)=-21602.703 | | E(HARM)=0.000 E(CDIH)=13.577 E(NCS )=0.000 E(NOE )=29.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17031.362 grad(E)=1.040 E(BOND)=547.590 E(ANGL)=234.651 | | E(DIHE)=2265.184 E(IMPR)=66.289 E(VDW )=1416.957 E(ELEC)=-21605.433 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=29.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17031.362 grad(E)=1.048 E(BOND)=547.597 E(ANGL)=234.649 | | E(DIHE)=2265.182 E(IMPR)=66.297 E(VDW )=1416.968 E(ELEC)=-21605.454 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=29.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17033.267 grad(E)=0.854 E(BOND)=547.629 E(ANGL)=234.136 | | E(DIHE)=2264.962 E(IMPR)=66.019 E(VDW )=1417.938 E(ELEC)=-21607.392 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=29.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17033.332 grad(E)=1.017 E(BOND)=547.725 E(ANGL)=234.077 | | E(DIHE)=2264.918 E(IMPR)=66.152 E(VDW )=1418.163 E(ELEC)=-21607.823 | | E(HARM)=0.000 E(CDIH)=13.577 E(NCS )=0.000 E(NOE )=29.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17034.852 grad(E)=1.178 E(BOND)=548.168 E(ANGL)=233.856 | | E(DIHE)=2264.771 E(IMPR)=66.427 E(VDW )=1419.241 E(ELEC)=-21610.853 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=29.872 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17034.905 grad(E)=0.982 E(BOND)=548.042 E(ANGL)=233.857 | | E(DIHE)=2264.792 E(IMPR)=66.195 E(VDW )=1419.068 E(ELEC)=-21610.384 | | E(HARM)=0.000 E(CDIH)=13.652 E(NCS )=0.000 E(NOE )=29.873 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17036.755 grad(E)=0.690 E(BOND)=548.544 E(ANGL)=233.880 | | E(DIHE)=2264.566 E(IMPR)=65.900 E(VDW )=1420.021 E(ELEC)=-21613.240 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=29.854 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17036.893 grad(E)=0.868 E(BOND)=548.868 E(ANGL)=233.978 | | E(DIHE)=2264.494 E(IMPR)=66.052 E(VDW )=1420.378 E(ELEC)=-21614.262 | | E(HARM)=0.000 E(CDIH)=13.750 E(NCS )=0.000 E(NOE )=29.849 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17038.942 grad(E)=0.679 E(BOND)=548.777 E(ANGL)=233.892 | | E(DIHE)=2264.394 E(IMPR)=65.762 E(VDW )=1421.522 E(ELEC)=-21616.892 | | E(HARM)=0.000 E(CDIH)=13.774 E(NCS )=0.000 E(NOE )=29.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17039.176 grad(E)=0.911 E(BOND)=548.978 E(ANGL)=234.011 | | E(DIHE)=2264.359 E(IMPR)=65.903 E(VDW )=1422.086 E(ELEC)=-21618.125 | | E(HARM)=0.000 E(CDIH)=13.791 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-17039.797 grad(E)=1.927 E(BOND)=548.021 E(ANGL)=233.776 | | E(DIHE)=2264.446 E(IMPR)=66.858 E(VDW )=1423.918 E(ELEC)=-21620.427 | | E(HARM)=0.000 E(CDIH)=13.807 E(NCS )=0.000 E(NOE )=29.803 | | 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= 76 ------ stepsize= -0.0002 ----------------------- | Etotal =-17040.497 grad(E)=1.049 E(BOND)=548.267 E(ANGL)=233.765 | | E(DIHE)=2264.401 E(IMPR)=65.798 E(VDW )=1423.125 E(ELEC)=-21619.460 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=29.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17042.022 grad(E)=0.752 E(BOND)=547.420 E(ANGL)=233.539 | | E(DIHE)=2264.496 E(IMPR)=65.297 E(VDW )=1424.226 E(ELEC)=-21620.572 | | E(HARM)=0.000 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=29.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17042.059 grad(E)=0.869 E(BOND)=547.324 E(ANGL)=233.537 | | E(DIHE)=2264.516 E(IMPR)=65.336 E(VDW )=1424.433 E(ELEC)=-21620.773 | | E(HARM)=0.000 E(CDIH)=13.780 E(NCS )=0.000 E(NOE )=29.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17043.353 grad(E)=0.773 E(BOND)=546.990 E(ANGL)=233.545 | | E(DIHE)=2264.474 E(IMPR)=65.270 E(VDW )=1425.391 E(ELEC)=-21622.511 | | E(HARM)=0.000 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=29.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17043.412 grad(E)=0.949 E(BOND)=546.962 E(ANGL)=233.584 | | E(DIHE)=2264.468 E(IMPR)=65.425 E(VDW )=1425.652 E(ELEC)=-21622.971 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=29.740 | | E(COUP)=0.000 E(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 =-17044.670 grad(E)=0.894 E(BOND)=547.252 E(ANGL)=233.797 | | E(DIHE)=2264.408 E(IMPR)=65.424 E(VDW )=1427.132 E(ELEC)=-21626.029 | | E(HARM)=0.000 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=29.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17044.676 grad(E)=0.832 E(BOND)=547.214 E(ANGL)=233.770 | | E(DIHE)=2264.412 E(IMPR)=65.370 E(VDW )=1427.033 E(ELEC)=-21625.828 | | E(HARM)=0.000 E(CDIH)=13.662 E(NCS )=0.000 E(NOE )=29.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17045.833 grad(E)=0.694 E(BOND)=547.443 E(ANGL)=233.701 | | E(DIHE)=2264.412 E(IMPR)=65.227 E(VDW )=1428.338 E(ELEC)=-21628.257 | | E(HARM)=0.000 E(CDIH)=13.632 E(NCS )=0.000 E(NOE )=29.672 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17045.879 grad(E)=0.838 E(BOND)=547.550 E(ANGL)=233.716 | | E(DIHE)=2264.416 E(IMPR)=65.333 E(VDW )=1428.664 E(ELEC)=-21628.851 | | E(HARM)=0.000 E(CDIH)=13.626 E(NCS )=0.000 E(NOE )=29.667 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17047.066 grad(E)=0.878 E(BOND)=547.527 E(ANGL)=233.167 | | E(DIHE)=2264.439 E(IMPR)=65.405 E(VDW )=1430.476 E(ELEC)=-21631.363 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=29.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17047.066 grad(E)=0.866 E(BOND)=547.524 E(ANGL)=233.172 | | E(DIHE)=2264.438 E(IMPR)=65.394 E(VDW )=1430.451 E(ELEC)=-21631.329 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=29.679 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17048.463 grad(E)=0.634 E(BOND)=547.328 E(ANGL)=232.598 | | E(DIHE)=2264.537 E(IMPR)=65.121 E(VDW )=1432.316 E(ELEC)=-21633.688 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=29.718 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17048.509 grad(E)=0.746 E(BOND)=547.352 E(ANGL)=232.516 | | E(DIHE)=2264.564 E(IMPR)=65.194 E(VDW )=1432.725 E(ELEC)=-21634.195 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=29.727 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17049.965 grad(E)=0.558 E(BOND)=547.440 E(ANGL)=232.496 | | E(DIHE)=2264.543 E(IMPR)=64.926 E(VDW )=1434.372 E(ELEC)=-21637.139 | | E(HARM)=0.000 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=29.774 | | 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= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-17050.182 grad(E)=0.763 E(BOND)=547.706 E(ANGL)=232.630 | | E(DIHE)=2264.539 E(IMPR)=64.976 E(VDW )=1435.319 E(ELEC)=-21638.792 | | E(HARM)=0.000 E(CDIH)=13.638 E(NCS )=0.000 E(NOE )=29.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-17050.355 grad(E)=1.749 E(BOND)=548.899 E(ANGL)=232.754 | | E(DIHE)=2264.588 E(IMPR)=66.113 E(VDW )=1437.939 E(ELEC)=-21644.223 | | E(HARM)=0.000 E(CDIH)=13.672 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0002 ----------------------- | Etotal =-17051.064 grad(E)=0.847 E(BOND)=548.209 E(ANGL)=232.599 | | E(DIHE)=2264.561 E(IMPR)=65.031 E(VDW )=1436.686 E(ELEC)=-21641.658 | | E(HARM)=0.000 E(CDIH)=13.653 E(NCS )=0.000 E(NOE )=29.855 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17052.209 grad(E)=0.534 E(BOND)=548.832 E(ANGL)=232.500 | | E(DIHE)=2264.614 E(IMPR)=64.805 E(VDW )=1438.135 E(ELEC)=-21644.713 | | E(HARM)=0.000 E(CDIH)=13.703 E(NCS )=0.000 E(NOE )=29.914 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17052.321 grad(E)=0.664 E(BOND)=549.230 E(ANGL)=232.532 | | E(DIHE)=2264.639 E(IMPR)=64.860 E(VDW )=1438.762 E(ELEC)=-21646.010 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=29.940 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17053.325 grad(E)=0.669 E(BOND)=548.998 E(ANGL)=232.087 | | E(DIHE)=2264.756 E(IMPR)=64.827 E(VDW )=1440.005 E(ELEC)=-21647.727 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=30.003 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17053.411 grad(E)=0.893 E(BOND)=548.980 E(ANGL)=231.967 | | E(DIHE)=2264.804 E(IMPR)=64.980 E(VDW )=1440.499 E(ELEC)=-21648.397 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=30.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17054.270 grad(E)=0.934 E(BOND)=548.732 E(ANGL)=231.728 | | E(DIHE)=2264.930 E(IMPR)=64.939 E(VDW )=1442.248 E(ELEC)=-21650.692 | | E(HARM)=0.000 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=30.105 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17054.311 grad(E)=0.755 E(BOND)=548.742 E(ANGL)=231.745 | | E(DIHE)=2264.907 E(IMPR)=64.820 E(VDW )=1441.938 E(ELEC)=-21650.292 | | E(HARM)=0.000 E(CDIH)=13.736 E(NCS )=0.000 E(NOE )=30.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17055.252 grad(E)=0.549 E(BOND)=548.579 E(ANGL)=231.757 | | E(DIHE)=2264.922 E(IMPR)=64.486 E(VDW )=1443.045 E(ELEC)=-21651.904 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=30.119 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17055.509 grad(E)=0.786 E(BOND)=548.568 E(ANGL)=231.858 | | E(DIHE)=2264.940 E(IMPR)=64.501 E(VDW )=1444.015 E(ELEC)=-21653.291 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=30.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17056.401 grad(E)=0.960 E(BOND)=548.834 E(ANGL)=232.387 | | E(DIHE)=2264.979 E(IMPR)=64.065 E(VDW )=1446.169 E(ELEC)=-21656.818 | | E(HARM)=0.000 E(CDIH)=13.792 E(NCS )=0.000 E(NOE )=30.190 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17056.463 grad(E)=0.748 E(BOND)=548.734 E(ANGL)=232.247 | | E(DIHE)=2264.970 E(IMPR)=63.998 E(VDW )=1445.726 E(ELEC)=-21656.102 | | E(HARM)=0.000 E(CDIH)=13.784 E(NCS )=0.000 E(NOE )=30.180 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17057.409 grad(E)=0.635 E(BOND)=548.800 E(ANGL)=232.532 | | E(DIHE)=2265.006 E(IMPR)=63.915 E(VDW )=1447.249 E(ELEC)=-21658.886 | | E(HARM)=0.000 E(CDIH)=13.771 E(NCS )=0.000 E(NOE )=30.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17057.417 grad(E)=0.695 E(BOND)=548.826 E(ANGL)=232.573 | | E(DIHE)=2265.010 E(IMPR)=63.959 E(VDW )=1447.406 E(ELEC)=-21659.168 | | E(HARM)=0.000 E(CDIH)=13.770 E(NCS )=0.000 E(NOE )=30.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17058.280 grad(E)=0.662 E(BOND)=548.614 E(ANGL)=232.444 | | E(DIHE)=2265.010 E(IMPR)=64.157 E(VDW )=1448.906 E(ELEC)=-21661.330 | | E(HARM)=0.000 E(CDIH)=13.718 E(NCS )=0.000 E(NOE )=30.200 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17058.282 grad(E)=0.697 E(BOND)=548.613 E(ANGL)=232.444 | | E(DIHE)=2265.010 E(IMPR)=64.194 E(VDW )=1448.989 E(ELEC)=-21661.448 | | E(HARM)=0.000 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=30.200 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17058.991 grad(E)=0.800 E(BOND)=548.309 E(ANGL)=232.075 | | E(DIHE)=2264.917 E(IMPR)=64.480 E(VDW )=1450.694 E(ELEC)=-21663.287 | | E(HARM)=0.000 E(CDIH)=13.633 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17059.015 grad(E)=0.669 E(BOND)=548.331 E(ANGL)=232.116 | | E(DIHE)=2264.931 E(IMPR)=64.348 E(VDW )=1450.432 E(ELEC)=-21663.007 | | E(HARM)=0.000 E(CDIH)=13.646 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17059.915 grad(E)=0.469 E(BOND)=548.327 E(ANGL)=231.795 | | E(DIHE)=2264.906 E(IMPR)=64.400 E(VDW )=1451.814 E(ELEC)=-21664.950 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=30.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17060.039 grad(E)=0.621 E(BOND)=548.434 E(ANGL)=231.691 | | E(DIHE)=2264.895 E(IMPR)=64.590 E(VDW )=1452.563 E(ELEC)=-21665.987 | | E(HARM)=0.000 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=30.183 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17061.068 grad(E)=0.573 E(BOND)=549.060 E(ANGL)=231.679 | | E(DIHE)=2264.949 E(IMPR)=64.464 E(VDW )=1454.588 E(ELEC)=-21669.571 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=30.184 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17061.095 grad(E)=0.671 E(BOND)=549.229 E(ANGL)=231.709 | | E(DIHE)=2264.961 E(IMPR)=64.517 E(VDW )=1454.977 E(ELEC)=-21670.251 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=30.184 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17061.642 grad(E)=1.175 E(BOND)=549.906 E(ANGL)=231.851 | | E(DIHE)=2264.944 E(IMPR)=64.589 E(VDW )=1457.470 E(ELEC)=-21674.154 | | E(HARM)=0.000 E(CDIH)=13.550 E(NCS )=0.000 E(NOE )=30.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17061.808 grad(E)=0.761 E(BOND)=549.628 E(ANGL)=231.761 | | E(DIHE)=2264.948 E(IMPR)=64.335 E(VDW )=1456.653 E(ELEC)=-21672.886 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=30.195 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17062.602 grad(E)=0.603 E(BOND)=549.839 E(ANGL)=231.834 | | E(DIHE)=2264.884 E(IMPR)=64.081 E(VDW )=1458.343 E(ELEC)=-21675.356 | | E(HARM)=0.000 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=30.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17062.613 grad(E)=0.672 E(BOND)=549.887 E(ANGL)=231.856 | | E(DIHE)=2264.876 E(IMPR)=64.103 E(VDW )=1458.564 E(ELEC)=-21675.676 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=30.213 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17063.379 grad(E)=0.567 E(BOND)=549.826 E(ANGL)=231.748 | | E(DIHE)=2264.761 E(IMPR)=63.973 E(VDW )=1460.041 E(ELEC)=-21677.550 | | E(HARM)=0.000 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=30.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17063.413 grad(E)=0.693 E(BOND)=549.846 E(ANGL)=231.743 | | E(DIHE)=2264.733 E(IMPR)=64.039 E(VDW )=1460.429 E(ELEC)=-21678.038 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=30.238 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.157 grad(E)=0.703 E(BOND)=549.852 E(ANGL)=231.472 | | E(DIHE)=2264.553 E(IMPR)=64.143 E(VDW )=1462.313 E(ELEC)=-21680.391 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=30.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17064.161 grad(E)=0.654 E(BOND)=549.840 E(ANGL)=231.483 | | E(DIHE)=2264.565 E(IMPR)=64.103 E(VDW )=1462.187 E(ELEC)=-21680.235 | | E(HARM)=0.000 E(CDIH)=13.630 E(NCS )=0.000 E(NOE )=30.265 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.990 grad(E)=0.519 E(BOND)=550.000 E(ANGL)=231.327 | | E(DIHE)=2264.471 E(IMPR)=64.135 E(VDW )=1463.805 E(ELEC)=-21682.691 | | E(HARM)=0.000 E(CDIH)=13.672 E(NCS )=0.000 E(NOE )=30.290 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17065.053 grad(E)=0.662 E(BOND)=550.118 E(ANGL)=231.313 | | E(DIHE)=2264.439 E(IMPR)=64.269 E(VDW )=1464.394 E(ELEC)=-21683.573 | | E(HARM)=0.000 E(CDIH)=13.689 E(NCS )=0.000 E(NOE )=30.299 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17065.743 grad(E)=0.887 E(BOND)=550.296 E(ANGL)=231.361 | | E(DIHE)=2264.349 E(IMPR)=64.651 E(VDW )=1466.442 E(ELEC)=-21686.863 | | E(HARM)=0.000 E(CDIH)=13.684 E(NCS )=0.000 E(NOE )=30.338 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17065.780 grad(E)=0.713 E(BOND)=550.234 E(ANGL)=231.332 | | E(DIHE)=2264.365 E(IMPR)=64.472 E(VDW )=1466.062 E(ELEC)=-21686.258 | | E(HARM)=0.000 E(CDIH)=13.684 E(NCS )=0.000 E(NOE )=30.331 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17066.649 grad(E)=0.484 E(BOND)=550.198 E(ANGL)=231.399 | | E(DIHE)=2264.281 E(IMPR)=64.318 E(VDW )=1467.680 E(ELEC)=-21688.542 | | E(HARM)=0.000 E(CDIH)=13.660 E(NCS )=0.000 E(NOE )=30.356 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17066.683 grad(E)=0.574 E(BOND)=550.236 E(ANGL)=231.445 | | E(DIHE)=2264.262 E(IMPR)=64.371 E(VDW )=1468.073 E(ELEC)=-21689.090 | | E(HARM)=0.000 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=30.363 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.422 grad(E)=0.512 E(BOND)=549.901 E(ANGL)=231.172 | | E(DIHE)=2264.140 E(IMPR)=64.330 E(VDW )=1469.368 E(ELEC)=-21690.322 | | E(HARM)=0.000 E(CDIH)=13.621 E(NCS )=0.000 E(NOE )=30.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17067.478 grad(E)=0.664 E(BOND)=549.843 E(ANGL)=231.115 | | E(DIHE)=2264.097 E(IMPR)=64.411 E(VDW )=1469.836 E(ELEC)=-21690.762 | | E(HARM)=0.000 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=30.372 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17067.822 grad(E)=0.994 E(BOND)=549.737 E(ANGL)=230.941 | | E(DIHE)=2264.058 E(IMPR)=64.667 E(VDW )=1471.638 E(ELEC)=-21692.792 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=30.385 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17067.984 grad(E)=0.588 E(BOND)=549.731 E(ANGL)=230.978 | | E(DIHE)=2264.071 E(IMPR)=64.365 E(VDW )=1470.983 E(ELEC)=-21692.059 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=30.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.582 grad(E)=0.423 E(BOND)=549.772 E(ANGL)=230.924 | | E(DIHE)=2264.082 E(IMPR)=64.313 E(VDW )=1471.928 E(ELEC)=-21693.520 | | E(HARM)=0.000 E(CDIH)=13.527 E(NCS )=0.000 E(NOE )=30.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.799 grad(E)=0.605 E(BOND)=549.957 E(ANGL)=230.955 | | E(DIHE)=2264.097 E(IMPR)=64.424 E(VDW )=1472.945 E(ELEC)=-21695.071 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=30.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17069.069 grad(E)=1.160 E(BOND)=550.411 E(ANGL)=230.883 | | E(DIHE)=2264.011 E(IMPR)=65.035 E(VDW )=1474.844 E(ELEC)=-21698.173 | | E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=30.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17069.288 grad(E)=0.653 E(BOND)=550.184 E(ANGL)=230.883 | | E(DIHE)=2264.045 E(IMPR)=64.545 E(VDW )=1474.078 E(ELEC)=-21696.932 | | E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=30.420 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.950 grad(E)=0.439 E(BOND)=550.304 E(ANGL)=230.674 | | E(DIHE)=2264.033 E(IMPR)=64.483 E(VDW )=1475.171 E(ELEC)=-21698.562 | | E(HARM)=0.000 E(CDIH)=13.514 E(NCS )=0.000 E(NOE )=30.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17070.046 grad(E)=0.580 E(BOND)=550.450 E(ANGL)=230.610 | | E(DIHE)=2264.028 E(IMPR)=64.573 E(VDW )=1475.780 E(ELEC)=-21699.459 | | E(HARM)=0.000 E(CDIH)=13.530 E(NCS )=0.000 E(NOE )=30.443 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.639 grad(E)=0.583 E(BOND)=550.418 E(ANGL)=230.385 | | E(DIHE)=2264.125 E(IMPR)=64.380 E(VDW )=1477.088 E(ELEC)=-21701.068 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17070.639 grad(E)=0.589 E(BOND)=550.419 E(ANGL)=230.383 | | E(DIHE)=2264.126 E(IMPR)=64.382 E(VDW )=1477.102 E(ELEC)=-21701.085 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.270 grad(E)=0.523 E(BOND)=550.326 E(ANGL)=230.262 | | E(DIHE)=2264.080 E(IMPR)=64.150 E(VDW )=1478.379 E(ELEC)=-21702.509 | | E(HARM)=0.000 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=30.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.273 grad(E)=0.558 E(BOND)=550.330 E(ANGL)=230.260 | | E(DIHE)=2264.077 E(IMPR)=64.156 E(VDW )=1478.467 E(ELEC)=-21702.607 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=30.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17071.877 grad(E)=0.480 E(BOND)=550.605 E(ANGL)=230.336 | | E(DIHE)=2263.935 E(IMPR)=64.103 E(VDW )=1479.575 E(ELEC)=-21704.458 | | E(HARM)=0.000 E(CDIH)=13.591 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.880 grad(E)=0.515 E(BOND)=550.636 E(ANGL)=230.348 | | E(DIHE)=2263.925 E(IMPR)=64.124 E(VDW )=1479.660 E(ELEC)=-21704.599 | | E(HARM)=0.000 E(CDIH)=13.590 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17072.489 grad(E)=0.477 E(BOND)=551.051 E(ANGL)=230.443 | | E(DIHE)=2263.826 E(IMPR)=64.114 E(VDW )=1480.564 E(ELEC)=-21706.540 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=30.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17072.511 grad(E)=0.573 E(BOND)=551.185 E(ANGL)=230.487 | | E(DIHE)=2263.804 E(IMPR)=64.164 E(VDW )=1480.775 E(ELEC)=-21706.987 | | E(HARM)=0.000 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=30.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17072.828 grad(E)=0.889 E(BOND)=551.269 E(ANGL)=230.463 | | E(DIHE)=2263.752 E(IMPR)=64.360 E(VDW )=1481.770 E(ELEC)=-21708.552 | | E(HARM)=0.000 E(CDIH)=13.647 E(NCS )=0.000 E(NOE )=30.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17072.932 grad(E)=0.561 E(BOND)=551.211 E(ANGL)=230.450 | | E(DIHE)=2263.768 E(IMPR)=64.142 E(VDW )=1481.437 E(ELEC)=-21708.034 | | E(HARM)=0.000 E(CDIH)=13.634 E(NCS )=0.000 E(NOE )=30.460 | | E(COUP)=0.000 E(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 =-17073.499 grad(E)=0.384 E(BOND)=550.852 E(ANGL)=230.264 | | E(DIHE)=2263.719 E(IMPR)=64.089 E(VDW )=1482.017 E(ELEC)=-21708.559 | | E(HARM)=0.000 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=30.452 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17073.627 grad(E)=0.516 E(BOND)=550.680 E(ANGL)=230.186 | | E(DIHE)=2263.684 E(IMPR)=64.167 E(VDW )=1482.461 E(ELEC)=-21708.952 | | E(HARM)=0.000 E(CDIH)=13.700 E(NCS )=0.000 E(NOE )=30.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17074.058 grad(E)=0.829 E(BOND)=550.353 E(ANGL)=230.145 | | E(DIHE)=2263.542 E(IMPR)=64.406 E(VDW )=1483.260 E(ELEC)=-21709.868 | | E(HARM)=0.000 E(CDIH)=13.682 E(NCS )=0.000 E(NOE )=30.422 | | 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= -0.0001 ----------------------- | Etotal =-17074.092 grad(E)=0.644 E(BOND)=550.400 E(ANGL)=230.139 | | E(DIHE)=2263.571 E(IMPR)=64.272 E(VDW )=1483.089 E(ELEC)=-21709.675 | | E(HARM)=0.000 E(CDIH)=13.685 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17074.621 grad(E)=0.441 E(BOND)=550.351 E(ANGL)=230.283 | | E(DIHE)=2263.490 E(IMPR)=64.192 E(VDW )=1483.672 E(ELEC)=-21710.690 | | E(HARM)=0.000 E(CDIH)=13.671 E(NCS )=0.000 E(NOE )=30.409 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17074.632 grad(E)=0.501 E(BOND)=550.361 E(ANGL)=230.318 | | E(DIHE)=2263.478 E(IMPR)=64.221 E(VDW )=1483.768 E(ELEC)=-21710.853 | | E(HARM)=0.000 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=30.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17075.090 grad(E)=0.386 E(BOND)=550.448 E(ANGL)=230.456 | | E(DIHE)=2263.506 E(IMPR)=64.113 E(VDW )=1484.175 E(ELEC)=-21711.892 | | E(HARM)=0.000 E(CDIH)=13.701 E(NCS )=0.000 E(NOE )=30.403 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17075.182 grad(E)=0.551 E(BOND)=550.566 E(ANGL)=230.585 | | E(DIHE)=2263.527 E(IMPR)=64.158 E(VDW )=1484.460 E(ELEC)=-21712.605 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=30.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17075.569 grad(E)=0.658 E(BOND)=550.834 E(ANGL)=230.730 | | E(DIHE)=2263.472 E(IMPR)=64.135 E(VDW )=1485.184 E(ELEC)=-21714.135 | | E(HARM)=0.000 E(CDIH)=13.802 E(NCS )=0.000 E(NOE )=30.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17075.606 grad(E)=0.494 E(BOND)=550.746 E(ANGL)=230.681 | | E(DIHE)=2263.484 E(IMPR)=64.061 E(VDW )=1485.017 E(ELEC)=-21713.787 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=30.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.054 grad(E)=0.376 E(BOND)=550.716 E(ANGL)=230.469 | | E(DIHE)=2263.366 E(IMPR)=64.053 E(VDW )=1485.440 E(ELEC)=-21714.309 | | E(HARM)=0.000 E(CDIH)=13.783 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17076.094 grad(E)=0.488 E(BOND)=550.739 E(ANGL)=230.408 | | E(DIHE)=2263.321 E(IMPR)=64.124 E(VDW )=1485.612 E(ELEC)=-21714.516 | | E(HARM)=0.000 E(CDIH)=13.784 E(NCS )=0.000 E(NOE )=30.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17076.530 grad(E)=0.549 E(BOND)=550.844 E(ANGL)=230.161 | | E(DIHE)=2263.387 E(IMPR)=64.021 E(VDW )=1486.210 E(ELEC)=-21715.417 | | E(HARM)=0.000 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=30.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17076.532 grad(E)=0.517 E(BOND)=550.832 E(ANGL)=230.171 | | E(DIHE)=2263.383 E(IMPR)=64.011 E(VDW )=1486.174 E(ELEC)=-21715.365 | | E(HARM)=0.000 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=30.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.948 grad(E)=0.486 E(BOND)=551.097 E(ANGL)=230.086 | | E(DIHE)=2263.494 E(IMPR)=63.780 E(VDW )=1486.752 E(ELEC)=-21716.503 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=30.528 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17076.949 grad(E)=0.463 E(BOND)=551.080 E(ANGL)=230.087 | | E(DIHE)=2263.488 E(IMPR)=63.778 E(VDW )=1486.725 E(ELEC)=-21716.451 | | E(HARM)=0.000 E(CDIH)=13.817 E(NCS )=0.000 E(NOE )=30.526 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17077.391 grad(E)=0.350 E(BOND)=551.334 E(ANGL)=230.194 | | E(DIHE)=2263.463 E(IMPR)=63.565 E(VDW )=1487.173 E(ELEC)=-21717.559 | | E(HARM)=0.000 E(CDIH)=13.864 E(NCS )=0.000 E(NOE )=30.575 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17077.451 grad(E)=0.471 E(BOND)=551.519 E(ANGL)=230.284 | | E(DIHE)=2263.452 E(IMPR)=63.529 E(VDW )=1487.413 E(ELEC)=-21718.140 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=30.601 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17077.685 grad(E)=0.885 E(BOND)=551.755 E(ANGL)=230.463 | | E(DIHE)=2263.421 E(IMPR)=63.633 E(VDW )=1488.017 E(ELEC)=-21719.504 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=30.633 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17077.779 grad(E)=0.556 E(BOND)=551.642 E(ANGL)=230.382 | | E(DIHE)=2263.431 E(IMPR)=63.476 E(VDW )=1487.805 E(ELEC)=-21719.031 | | E(HARM)=0.000 E(CDIH)=13.894 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-17078.212 grad(E)=0.354 E(BOND)=551.622 E(ANGL)=230.346 | | E(DIHE)=2263.439 E(IMPR)=63.304 E(VDW )=1488.164 E(ELEC)=-21719.579 | | E(HARM)=0.000 E(CDIH)=13.870 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17078.263 grad(E)=0.452 E(BOND)=551.658 E(ANGL)=230.356 | | E(DIHE)=2263.444 E(IMPR)=63.298 E(VDW )=1488.340 E(ELEC)=-21719.841 | | E(HARM)=0.000 E(CDIH)=13.860 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17078.673 grad(E)=0.406 E(BOND)=551.503 E(ANGL)=230.126 | | E(DIHE)=2263.435 E(IMPR)=63.247 E(VDW )=1488.629 E(ELEC)=-21720.091 | | E(HARM)=0.000 E(CDIH)=13.877 E(NCS )=0.000 E(NOE )=30.601 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17078.714 grad(E)=0.545 E(BOND)=551.471 E(ANGL)=230.048 | | E(DIHE)=2263.432 E(IMPR)=63.298 E(VDW )=1488.757 E(ELEC)=-21720.197 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=30.592 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17079.043 grad(E)=0.600 E(BOND)=551.428 E(ANGL)=229.948 | | E(DIHE)=2263.371 E(IMPR)=63.330 E(VDW )=1489.173 E(ELEC)=-21720.791 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=30.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17079.069 grad(E)=0.460 E(BOND)=551.419 E(ANGL)=229.957 | | E(DIHE)=2263.383 E(IMPR)=63.261 E(VDW )=1489.083 E(ELEC)=-21720.666 | | E(HARM)=0.000 E(CDIH)=13.923 E(NCS )=0.000 E(NOE )=30.569 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17079.439 grad(E)=0.331 E(BOND)=551.402 E(ANGL)=230.066 | | E(DIHE)=2263.331 E(IMPR)=63.206 E(VDW )=1489.296 E(ELEC)=-21721.223 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=30.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17079.536 grad(E)=0.467 E(BOND)=551.446 E(ANGL)=230.193 | | E(DIHE)=2263.290 E(IMPR)=63.267 E(VDW )=1489.477 E(ELEC)=-21721.684 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=30.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17079.945 grad(E)=0.514 E(BOND)=551.520 E(ANGL)=230.473 | | E(DIHE)=2263.180 E(IMPR)=63.165 E(VDW )=1489.820 E(ELEC)=-21722.529 | | E(HARM)=0.000 E(CDIH)=13.880 E(NCS )=0.000 E(NOE )=30.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17079.951 grad(E)=0.455 E(BOND)=551.500 E(ANGL)=230.434 | | E(DIHE)=2263.192 E(IMPR)=63.147 E(VDW )=1489.781 E(ELEC)=-21722.437 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=30.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17080.302 grad(E)=0.490 E(BOND)=551.459 E(ANGL)=230.374 | | E(DIHE)=2263.093 E(IMPR)=63.264 E(VDW )=1489.972 E(ELEC)=-21722.863 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=30.532 | | 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= 0.0000 ----------------------- | Etotal =-17080.306 grad(E)=0.442 E(BOND)=551.454 E(ANGL)=230.374 | | E(DIHE)=2263.102 E(IMPR)=63.231 E(VDW )=1489.953 E(ELEC)=-21722.823 | | E(HARM)=0.000 E(CDIH)=13.869 E(NCS )=0.000 E(NOE )=30.533 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17080.681 grad(E)=0.364 E(BOND)=551.394 E(ANGL)=230.177 | | E(DIHE)=2262.979 E(IMPR)=63.227 E(VDW )=1490.102 E(ELEC)=-21722.941 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=30.510 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17080.685 grad(E)=0.407 E(BOND)=551.398 E(ANGL)=230.159 | | E(DIHE)=2262.963 E(IMPR)=63.248 E(VDW )=1490.122 E(ELEC)=-21722.956 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=30.507 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17080.998 grad(E)=0.531 E(BOND)=551.485 E(ANGL)=230.194 | | E(DIHE)=2262.899 E(IMPR)=63.392 E(VDW )=1490.248 E(ELEC)=-21723.552 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=30.481 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17080.998 grad(E)=0.522 E(BOND)=551.482 E(ANGL)=230.192 | | E(DIHE)=2262.900 E(IMPR)=63.386 E(VDW )=1490.246 E(ELEC)=-21723.542 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=30.481 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.329 grad(E)=0.372 E(BOND)=551.731 E(ANGL)=230.374 | | E(DIHE)=2262.886 E(IMPR)=63.374 E(VDW )=1490.360 E(ELEC)=-21724.357 | | E(HARM)=0.000 E(CDIH)=13.843 E(NCS )=0.000 E(NOE )=30.460 | | E(COUP)=0.000 E(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 =-17081.330 grad(E)=0.394 E(BOND)=551.751 E(ANGL)=230.388 | | E(DIHE)=2262.885 E(IMPR)=63.385 E(VDW )=1490.367 E(ELEC)=-21724.408 | | E(HARM)=0.000 E(CDIH)=13.843 E(NCS )=0.000 E(NOE )=30.458 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.609 grad(E)=0.310 E(BOND)=551.887 E(ANGL)=230.390 | | E(DIHE)=2262.912 E(IMPR)=63.282 E(VDW )=1490.413 E(ELEC)=-21724.798 | | E(HARM)=0.000 E(CDIH)=13.853 E(NCS )=0.000 E(NOE )=30.452 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.693 grad(E)=0.468 E(BOND)=552.067 E(ANGL)=230.425 | | E(DIHE)=2262.937 E(IMPR)=63.267 E(VDW )=1490.458 E(ELEC)=-21725.160 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=30.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.891 grad(E)=0.625 E(BOND)=552.234 E(ANGL)=230.290 | | E(DIHE)=2263.017 E(IMPR)=63.207 E(VDW )=1490.525 E(ELEC)=-21725.544 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=30.448 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17081.943 grad(E)=0.408 E(BOND)=552.161 E(ANGL)=230.320 | | E(DIHE)=2262.991 E(IMPR)=63.148 E(VDW )=1490.503 E(ELEC)=-21725.424 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=30.448 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17082.232 grad(E)=0.290 E(BOND)=551.974 E(ANGL)=230.141 | | E(DIHE)=2263.054 E(IMPR)=63.119 E(VDW )=1490.482 E(ELEC)=-21725.399 | | E(HARM)=0.000 E(CDIH)=13.941 E(NCS )=0.000 E(NOE )=30.456 | | 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= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17082.330 grad(E)=0.407 E(BOND)=551.846 E(ANGL)=229.998 | | E(DIHE)=2263.120 E(IMPR)=63.175 E(VDW )=1490.465 E(ELEC)=-21725.373 | | E(HARM)=0.000 E(CDIH)=13.974 E(NCS )=0.000 E(NOE )=30.465 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17082.629 grad(E)=0.540 E(BOND)=551.717 E(ANGL)=230.095 | | E(DIHE)=2263.215 E(IMPR)=63.150 E(VDW )=1490.312 E(ELEC)=-21725.563 | | E(HARM)=0.000 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=30.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17082.643 grad(E)=0.441 E(BOND)=551.725 E(ANGL)=230.069 | | E(DIHE)=2263.197 E(IMPR)=63.114 E(VDW )=1490.338 E(ELEC)=-21725.530 | | E(HARM)=0.000 E(CDIH)=13.971 E(NCS )=0.000 E(NOE )=30.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17082.953 grad(E)=0.408 E(BOND)=551.844 E(ANGL)=230.265 | | E(DIHE)=2263.210 E(IMPR)=63.089 E(VDW )=1490.145 E(ELEC)=-21725.913 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=30.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17082.953 grad(E)=0.404 E(BOND)=551.842 E(ANGL)=230.263 | | E(DIHE)=2263.210 E(IMPR)=63.088 E(VDW )=1490.146 E(ELEC)=-21725.909 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=30.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.273 grad(E)=0.334 E(BOND)=551.923 E(ANGL)=230.201 | | E(DIHE)=2263.222 E(IMPR)=63.140 E(VDW )=1489.942 E(ELEC)=-21726.067 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=30.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.287 grad(E)=0.406 E(BOND)=551.963 E(ANGL)=230.197 | | E(DIHE)=2263.226 E(IMPR)=63.189 E(VDW )=1489.890 E(ELEC)=-21726.108 | | E(HARM)=0.000 E(CDIH)=13.888 E(NCS )=0.000 E(NOE )=30.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17083.505 grad(E)=0.558 E(BOND)=551.820 E(ANGL)=229.949 | | E(DIHE)=2263.307 E(IMPR)=63.315 E(VDW )=1489.582 E(ELEC)=-21725.788 | | E(HARM)=0.000 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=30.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17083.530 grad(E)=0.414 E(BOND)=551.839 E(ANGL)=229.999 | | E(DIHE)=2263.287 E(IMPR)=63.234 E(VDW )=1489.656 E(ELEC)=-21725.867 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=30.456 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.830 grad(E)=0.306 E(BOND)=551.602 E(ANGL)=229.769 | | E(DIHE)=2263.340 E(IMPR)=63.192 E(VDW )=1489.373 E(ELEC)=-21725.383 | | E(HARM)=0.000 E(CDIH)=13.830 E(NCS )=0.000 E(NOE )=30.448 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.846 grad(E)=0.379 E(BOND)=551.551 E(ANGL)=229.712 | | E(DIHE)=2263.356 E(IMPR)=63.216 E(VDW )=1489.290 E(ELEC)=-21725.237 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.931 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.301 E(NOE)= 4.523 NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.578 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.228 E(NOE)= 2.590 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.931 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.301 E(NOE)= 4.523 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.485 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.255 E(NOE)= 3.242 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.714 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.264 E(NOE)= 3.475 ========== spectrum 1 restraint 832 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.527 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.207 E(NOE)= 2.133 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 5 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 5 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.765 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.185 E(NOE)= 1.711 ========== spectrum 1 restraint 35 ========== set-i-atoms 23 GLU HA set-j-atoms 63 LEU HN R= 4.337 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.319 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.109 E(NOE)= 0.599 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.084 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.152 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.493 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.578 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.228 E(NOE)= 2.590 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.931 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.301 E(NOE)= 4.523 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.439 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.139 E(NOE)= 0.960 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.485 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.255 E(NOE)= 3.242 ========== spectrum 1 restraint 627 ========== set-i-atoms 15 SER HA set-j-atoms 78 ASP HN R= 4.114 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 707 ========== set-i-atoms 48 ARG HD1 set-j-atoms 49 SER HN R= 5.659 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.159 E(NOE)= 1.262 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.532 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.714 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.264 E(NOE)= 3.475 ========== spectrum 1 restraint 832 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.527 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.207 E(NOE)= 2.133 ========== spectrum 1 restraint 1120 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.142 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.112 E(NOE)= 0.628 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 16 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 16 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.221421E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 59.192 Energy= 0.032 C= 1.000 Equil= 28.000 Delta= -10.192 Range= 21.000 Exponent= 2 ======================================== 76 LEU C 77 GLU N 77 GLU CA 77 GLU C Dihedral= -99.623 Energy= 0.017 C= 1.000 Equil= -125.000 Delta= -7.377 Range= 18.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 2 RMS deviation= 1.268 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 1.26838 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 43 C | 44 N ) 1.275 1.329 -0.054 0.727 250.000 ( 96 CA | 96 CB ) 1.592 1.540 0.052 0.666 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185805E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 HH11| 48 NH1 | 48 HH12) 114.170 120.002 -5.831 0.518 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.553 124.504 -5.951 0.539 50.000 ( 53 CD | 53 NE | 53 HE ) 112.909 118.099 -5.189 0.410 50.000 ( 61 N | 61 CA | 61 C ) 105.810 111.140 -5.329 2.163 250.000 ( 71 N | 71 CA | 71 HA ) 102.461 108.051 -5.589 0.476 50.000 ( 71 CB | 71 CA | 71 C ) 114.794 109.075 5.718 2.490 250.000 ( 76 HN | 76 N | 76 CA ) 125.440 119.237 6.203 0.586 50.000 ( 76 N | 76 CA | 76 HA ) 100.365 108.051 -7.686 0.900 50.000 ( 76 N | 76 CA | 76 C ) 117.451 111.140 6.312 3.034 250.000 ( 76 HA | 76 CA | 76 C ) 100.917 108.991 -8.074 0.993 50.000 ( 75 C | 76 N | 76 HN ) 113.102 119.249 -6.147 0.576 50.000 ( 81 CZ | 81 OH | 81 HH ) 104.416 109.498 -5.082 0.393 50.000 ( 88 N | 88 CA | 88 C ) 105.869 111.140 -5.271 2.116 250.000 ( 93 N | 93 CA | 93 C ) 105.920 111.140 -5.220 2.075 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.094 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09433 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -173.400 180.000 -6.600 1.327 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.253 180.000 5.747 1.006 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 173.106 180.000 6.894 1.448 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 169.024 180.000 10.976 3.670 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.512 180.000 -5.488 0.917 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -173.906 180.000 -6.094 1.131 100.000 0 ( 29 CA | 29 C | 30 N | 30 CA ) -174.774 180.000 -5.226 0.832 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.967 180.000 5.033 0.772 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -174.210 180.000 -5.790 1.021 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.795 180.000 6.205 1.173 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.898 180.000 5.102 0.793 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.968 180.000 7.032 1.506 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.267 180.000 8.733 2.323 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -170.623 180.000 -9.377 2.679 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.044 180.000 5.956 1.081 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.021 180.000 -6.979 1.484 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.290 180.000 -6.710 1.371 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.918 180.000 5.082 0.787 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 173.428 180.000 6.572 1.316 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -172.191 180.000 -7.809 1.858 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.331 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.33069 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3126 atoms have been selected out of 4803 SELRPN: 3126 atoms have been selected out of 4803 SELRPN: 3126 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4803 SELRPN: 1677 atoms have been selected out of 4803 SELRPN: 1677 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9378 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17263.620 grad(E)=2.996 E(BOND)=551.551 E(ANGL)=110.656 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1489.290 E(ELEC)=-21725.237 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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 637183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4569 ----------------------- | Etotal =17916.824 grad(E)=142.781 E(BOND)=13897.175 E(ANGL)=21285.156 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=2377.871 E(ELEC)=-21953.498 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-17263.690 grad(E)=2.998 E(BOND)=551.853 E(ANGL)=110.924 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1489.231 E(ELEC)=-21725.817 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17263.804 grad(E)=2.996 E(BOND)=551.775 E(ANGL)=110.821 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1489.110 E(ELEC)=-21725.629 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-17263.884 grad(E)=3.001 E(BOND)=551.716 E(ANGL)=110.673 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1488.902 E(ELEC)=-21725.294 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17264.215 grad(E)=2.997 E(BOND)=551.682 E(ANGL)=110.609 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1488.442 E(ELEC)=-21725.068 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 7 ------ stepsize= 0.0015 ----------------------- | Etotal =-17264.537 grad(E)=3.000 E(BOND)=551.890 E(ANGL)=110.509 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1487.466 E(ELEC)=-21724.521 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 8 ------ stepsize= 0.0021 ----------------------- | Etotal =-17264.324 grad(E)=3.060 E(BOND)=554.163 E(ANGL)=112.964 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1486.534 E(ELEC)=-21728.105 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 9 ------ stepsize= 0.0009 ----------------------- | Etotal =-17264.796 grad(E)=3.003 E(BOND)=552.705 E(ANGL)=111.390 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1487.039 E(ELEC)=-21726.049 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17264.882 grad(E)=3.003 E(BOND)=550.898 E(ANGL)=110.204 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1486.445 E(ELEC)=-21722.549 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-17264.952 grad(E)=2.995 E(BOND)=551.573 E(ANGL)=110.629 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1486.678 E(ELEC)=-21723.951 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17265.006 grad(E)=2.995 E(BOND)=551.501 E(ANGL)=110.599 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1486.589 E(ELEC)=-21723.814 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 13 ------ stepsize= 0.0033 ----------------------- | Etotal =-17265.361 grad(E)=2.998 E(BOND)=550.925 E(ANGL)=110.349 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1485.818 E(ELEC)=-21722.573 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 14 ------ stepsize= 0.0034 ----------------------- | Etotal =-17265.484 grad(E)=3.010 E(BOND)=550.473 E(ANGL)=110.133 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1485.063 E(ELEC)=-21721.273 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-17265.610 grad(E)=3.030 E(BOND)=553.017 E(ANGL)=112.380 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1483.831 E(ELEC)=-21724.958 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-17265.787 grad(E)=3.002 E(BOND)=551.853 E(ANGL)=111.272 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1484.341 E(ELEC)=-21723.371 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17265.959 grad(E)=2.995 E(BOND)=551.298 E(ANGL)=110.670 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1483.881 E(ELEC)=-21721.927 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.960 grad(E)=2.995 E(BOND)=551.267 E(ANGL)=110.630 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1483.849 E(ELEC)=-21721.825 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-17266.015 grad(E)=2.995 E(BOND)=551.395 E(ANGL)=110.613 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1483.688 E(ELEC)=-21721.830 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 0.0036 ----------------------- | Etotal =-17266.220 grad(E)=3.005 E(BOND)=552.534 E(ANGL)=110.548 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1482.447 E(ELEC)=-21721.868 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-17266.492 grad(E)=3.002 E(BOND)=553.623 E(ANGL)=110.766 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1481.028 E(ELEC)=-21722.029 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17266.493 grad(E)=3.003 E(BOND)=553.679 E(ANGL)=110.784 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1480.961 E(ELEC)=-21722.036 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-17266.760 grad(E)=2.998 E(BOND)=552.584 E(ANGL)=110.362 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1479.639 E(ELEC)=-21719.465 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17266.767 grad(E)=3.000 E(BOND)=552.408 E(ANGL)=110.299 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1479.401 E(ELEC)=-21718.994 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-17266.974 grad(E)=2.995 E(BOND)=551.300 E(ANGL)=110.610 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1478.369 E(ELEC)=-21717.371 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17266.978 grad(E)=2.995 E(BOND)=551.126 E(ANGL)=110.671 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1478.187 E(ELEC)=-21717.083 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 27 ------ stepsize= 0.0008 ----------------------- | Etotal =-17267.043 grad(E)=2.997 E(BOND)=550.786 E(ANGL)=110.665 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1477.882 E(ELEC)=-21716.496 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17267.045 grad(E)=2.998 E(BOND)=550.727 E(ANGL)=110.670 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1477.826 E(ELEC)=-21716.387 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17267.158 grad(E)=2.997 E(BOND)=550.549 E(ANGL)=110.665 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1477.475 E(ELEC)=-21715.966 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-17267.276 grad(E)=3.002 E(BOND)=550.203 E(ANGL)=110.697 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1476.611 E(ELEC)=-21714.907 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-17267.625 grad(E)=2.996 E(BOND)=550.251 E(ANGL)=110.712 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1475.502 E(ELEC)=-21714.210 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-17267.746 grad(E)=2.995 E(BOND)=550.452 E(ANGL)=110.755 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1474.396 E(ELEC)=-21713.469 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-17267.657 grad(E)=3.018 E(BOND)=550.863 E(ANGL)=110.319 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1473.766 E(ELEC)=-21712.723 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17267.780 grad(E)=2.995 E(BOND)=550.583 E(ANGL)=110.552 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1474.179 E(ELEC)=-21713.212 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-17267.844 grad(E)=2.995 E(BOND)=551.021 E(ANGL)=110.501 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1473.945 E(ELEC)=-21713.430 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 36 ------ stepsize= 0.0032 ----------------------- | Etotal =-17268.147 grad(E)=3.000 E(BOND)=555.162 E(ANGL)=110.077 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1471.867 E(ELEC)=-21715.373 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 37 ------ stepsize= 0.0012 ----------------------- | Etotal =-17268.438 grad(E)=3.003 E(BOND)=554.703 E(ANGL)=110.721 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1469.740 E(ELEC)=-21713.722 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17268.444 grad(E)=3.001 E(BOND)=554.733 E(ANGL)=110.632 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1469.999 E(ELEC)=-21713.928 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 39 ------ stepsize= 0.0010 ----------------------- | Etotal =-17268.391 grad(E)=3.024 E(BOND)=548.692 E(ANGL)=110.117 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1467.925 E(ELEC)=-21705.245 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17268.580 grad(E)=2.998 E(BOND)=551.898 E(ANGL)=110.304 | | E(DIHE)=2263.356 E(IMPR)=2.497 E(VDW )=1469.040 E(ELEC)=-21709.942 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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 | ------------------------------------------------------------------------------- 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 4803 X-PLOR> vector do (refx=x) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14409 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 637181 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 =-19079.265 grad(E)=2.535 E(BOND)=551.898 E(ANGL)=110.304 | | E(DIHE)=452.671 E(IMPR)=2.497 E(VDW )=1469.040 E(ELEC)=-21709.942 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=30.446 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19088.373 grad(E)=2.130 E(BOND)=548.016 E(ANGL)=111.892 | | E(DIHE)=452.713 E(IMPR)=2.603 E(VDW )=1467.236 E(ELEC)=-21713.040 | | E(HARM)=0.010 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=30.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19107.494 grad(E)=2.491 E(BOND)=543.479 E(ANGL)=124.743 | | E(DIHE)=452.983 E(IMPR)=3.269 E(VDW )=1459.326 E(ELEC)=-21727.275 | | E(HARM)=0.320 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=29.344 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19134.542 grad(E)=2.007 E(BOND)=533.935 E(ANGL)=139.691 | | E(DIHE)=453.298 E(IMPR)=5.086 E(VDW )=1450.590 E(ELEC)=-21749.152 | | E(HARM)=1.376 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=25.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19134.548 grad(E)=1.976 E(BOND)=533.786 E(ANGL)=139.397 | | E(DIHE)=453.292 E(IMPR)=5.053 E(VDW )=1450.707 E(ELEC)=-21748.835 | | E(HARM)=1.354 E(CDIH)=5.213 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19157.437 grad(E)=1.643 E(BOND)=530.790 E(ANGL)=144.679 | | E(DIHE)=453.605 E(IMPR)=7.310 E(VDW )=1441.155 E(ELEC)=-21763.975 | | E(HARM)=2.560 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=22.767 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-19160.968 grad(E)=2.297 E(BOND)=534.538 E(ANGL)=149.921 | | E(DIHE)=453.835 E(IMPR)=8.926 E(VDW )=1436.184 E(ELEC)=-21772.663 | | E(HARM)=3.543 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=21.355 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19174.383 grad(E)=2.600 E(BOND)=538.368 E(ANGL)=161.691 | | E(DIHE)=454.774 E(IMPR)=14.610 E(VDW )=1421.707 E(ELEC)=-21797.324 | | E(HARM)=7.376 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=18.568 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19178.807 grad(E)=1.611 E(BOND)=531.661 E(ANGL)=156.267 | | E(DIHE)=454.432 E(IMPR)=12.524 E(VDW )=1426.152 E(ELEC)=-21789.203 | | E(HARM)=5.896 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=19.414 | | E(COUP)=0.000 E(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 =-19190.527 grad(E)=1.282 E(BOND)=532.221 E(ANGL)=154.239 | | E(DIHE)=454.501 E(IMPR)=14.121 E(VDW )=1421.993 E(ELEC)=-21796.442 | | E(HARM)=7.017 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=18.333 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19192.459 grad(E)=1.725 E(BOND)=535.409 E(ANGL)=154.036 | | E(DIHE)=454.557 E(IMPR)=15.137 E(VDW )=1419.710 E(ELEC)=-21800.673 | | E(HARM)=7.785 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=17.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-19204.697 grad(E)=1.489 E(BOND)=536.720 E(ANGL)=152.388 | | E(DIHE)=455.322 E(IMPR)=17.826 E(VDW )=1415.658 E(ELEC)=-21813.338 | | E(HARM)=10.048 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=16.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-19204.813 grad(E)=1.348 E(BOND)=535.795 E(ANGL)=152.266 | | E(DIHE)=455.250 E(IMPR)=17.568 E(VDW )=1415.984 E(ELEC)=-21812.211 | | E(HARM)=9.819 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=16.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19214.851 grad(E)=1.075 E(BOND)=532.759 E(ANGL)=152.305 | | E(DIHE)=455.560 E(IMPR)=19.032 E(VDW )=1415.638 E(ELEC)=-21821.404 | | E(HARM)=11.359 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=16.065 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19216.198 grad(E)=1.470 E(BOND)=533.587 E(ANGL)=153.245 | | E(DIHE)=455.740 E(IMPR)=19.867 E(VDW )=1415.575 E(ELEC)=-21826.255 | | E(HARM)=12.287 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=15.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19223.152 grad(E)=1.675 E(BOND)=532.308 E(ANGL)=154.389 | | E(DIHE)=456.355 E(IMPR)=22.127 E(VDW )=1416.100 E(ELEC)=-21839.937 | | E(HARM)=15.407 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=15.003 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19224.362 grad(E)=1.152 E(BOND)=530.548 E(ANGL)=153.483 | | E(DIHE)=456.173 E(IMPR)=21.459 E(VDW )=1415.868 E(ELEC)=-21836.129 | | E(HARM)=14.458 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=15.225 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19231.606 grad(E)=0.934 E(BOND)=528.277 E(ANGL)=152.898 | | E(DIHE)=456.409 E(IMPR)=22.342 E(VDW )=1415.753 E(ELEC)=-21842.425 | | E(HARM)=15.934 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=14.862 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19233.279 grad(E)=1.390 E(BOND)=529.089 E(ANGL)=153.309 | | E(DIHE)=456.602 E(IMPR)=23.078 E(VDW )=1415.774 E(ELEC)=-21847.251 | | E(HARM)=17.188 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=14.612 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-19240.392 grad(E)=1.393 E(BOND)=529.055 E(ANGL)=156.021 | | E(DIHE)=456.886 E(IMPR)=24.714 E(VDW )=1414.235 E(ELEC)=-21860.516 | | E(HARM)=20.456 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=14.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-19240.681 grad(E)=1.156 E(BOND)=528.127 E(ANGL)=155.279 | | E(DIHE)=456.836 E(IMPR)=24.424 E(VDW )=1414.451 E(ELEC)=-21858.325 | | E(HARM)=19.874 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=14.270 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-19247.674 grad(E)=0.902 E(BOND)=527.156 E(ANGL)=156.128 | | E(DIHE)=457.171 E(IMPR)=25.084 E(VDW )=1412.004 E(ELEC)=-21864.467 | | E(HARM)=21.775 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=13.837 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-19248.757 grad(E)=1.242 E(BOND)=528.299 E(ANGL)=157.328 | | E(DIHE)=457.374 E(IMPR)=25.510 E(VDW )=1410.675 E(ELEC)=-21868.032 | | E(HARM)=22.982 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=13.612 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19254.661 grad(E)=1.440 E(BOND)=528.941 E(ANGL)=158.548 | | E(DIHE)=457.776 E(IMPR)=26.306 E(VDW )=1406.398 E(ELEC)=-21874.739 | | E(HARM)=26.180 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=13.022 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-19255.123 grad(E)=1.114 E(BOND)=527.661 E(ANGL)=157.951 | | E(DIHE)=457.686 E(IMPR)=26.117 E(VDW )=1407.259 E(ELEC)=-21873.313 | | E(HARM)=25.449 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=13.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19260.629 grad(E)=0.987 E(BOND)=527.654 E(ANGL)=158.766 | | E(DIHE)=458.101 E(IMPR)=26.489 E(VDW )=1403.782 E(ELEC)=-21878.562 | | E(HARM)=27.549 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=12.803 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19260.657 grad(E)=1.053 E(BOND)=527.912 E(ANGL)=158.911 | | E(DIHE)=458.135 E(IMPR)=26.522 E(VDW )=1403.523 E(ELEC)=-21878.968 | | E(HARM)=27.723 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=12.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19266.022 grad(E)=0.913 E(BOND)=526.572 E(ANGL)=160.362 | | E(DIHE)=458.550 E(IMPR)=27.090 E(VDW )=1400.953 E(ELEC)=-21884.988 | | E(HARM)=29.932 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=12.263 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19266.040 grad(E)=0.966 E(BOND)=526.700 E(ANGL)=160.513 | | E(DIHE)=458.576 E(IMPR)=27.128 E(VDW )=1400.804 E(ELEC)=-21885.354 | | E(HARM)=30.074 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=12.233 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19270.095 grad(E)=1.000 E(BOND)=525.627 E(ANGL)=162.791 | | E(DIHE)=459.064 E(IMPR)=27.680 E(VDW )=1399.000 E(ELEC)=-21891.734 | | E(HARM)=32.067 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=11.719 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19270.129 grad(E)=0.914 E(BOND)=525.454 E(ANGL)=162.527 | | E(DIHE)=459.022 E(IMPR)=27.630 E(VDW )=1399.144 E(ELEC)=-21891.199 | | E(HARM)=31.892 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=11.759 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19274.359 grad(E)=0.780 E(BOND)=524.974 E(ANGL)=163.984 | | E(DIHE)=459.513 E(IMPR)=28.100 E(VDW )=1397.408 E(ELEC)=-21897.227 | | E(HARM)=33.533 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=11.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19274.473 grad(E)=0.911 E(BOND)=525.302 E(ANGL)=164.432 | | E(DIHE)=459.612 E(IMPR)=28.201 E(VDW )=1397.090 E(ELEC)=-21898.395 | | E(HARM)=33.871 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=11.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19277.558 grad(E)=1.132 E(BOND)=526.581 E(ANGL)=164.725 | | E(DIHE)=460.062 E(IMPR)=28.922 E(VDW )=1395.760 E(ELEC)=-21904.594 | | E(HARM)=35.807 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=11.010 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-19277.847 grad(E)=0.848 E(BOND)=525.662 E(ANGL)=164.476 | | E(DIHE)=459.958 E(IMPR)=28.747 E(VDW )=1396.040 E(ELEC)=-21903.192 | | E(HARM)=35.346 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=11.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19281.377 grad(E)=0.685 E(BOND)=525.608 E(ANGL)=165.070 | | E(DIHE)=460.296 E(IMPR)=29.325 E(VDW )=1394.899 E(ELEC)=-21907.721 | | E(HARM)=36.646 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=10.852 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-19281.581 grad(E)=0.835 E(BOND)=526.112 E(ANGL)=165.451 | | E(DIHE)=460.403 E(IMPR)=29.515 E(VDW )=1394.576 E(ELEC)=-21909.094 | | E(HARM)=37.066 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=10.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19284.396 grad(E)=0.988 E(BOND)=525.674 E(ANGL)=166.701 | | E(DIHE)=460.694 E(IMPR)=30.467 E(VDW )=1393.436 E(ELEC)=-21914.429 | | E(HARM)=38.864 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=10.736 | | E(COUP)=0.000 E(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 =-19284.586 grad(E)=0.771 E(BOND)=525.217 E(ANGL)=166.317 | | E(DIHE)=460.634 E(IMPR)=30.267 E(VDW )=1393.649 E(ELEC)=-21913.360 | | E(HARM)=38.487 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=10.740 | | E(COUP)=0.000 E(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 =-19287.543 grad(E)=0.657 E(BOND)=523.835 E(ANGL)=166.639 | | E(DIHE)=460.918 E(IMPR)=30.944 E(VDW )=1393.421 E(ELEC)=-21917.080 | | E(HARM)=39.671 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=10.691 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14409 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19327.213 grad(E)=0.720 E(BOND)=523.835 E(ANGL)=166.639 | | E(DIHE)=460.918 E(IMPR)=30.944 E(VDW )=1393.421 E(ELEC)=-21917.080 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=10.691 | | 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= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-19322.696 grad(E)=2.289 E(BOND)=531.600 E(ANGL)=171.113 | | E(DIHE)=460.937 E(IMPR)=31.874 E(VDW )=1391.359 E(ELEC)=-21924.075 | | E(HARM)=0.099 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=10.675 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19328.911 grad(E)=0.642 E(BOND)=523.982 E(ANGL)=167.737 | | E(DIHE)=460.921 E(IMPR)=31.249 E(VDW )=1392.699 E(ELEC)=-21919.449 | | E(HARM)=0.011 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=10.682 | | 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= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-19330.927 grad(E)=0.477 E(BOND)=523.610 E(ANGL)=168.097 | | E(DIHE)=460.971 E(IMPR)=31.769 E(VDW )=1392.393 E(ELEC)=-21921.817 | | E(HARM)=0.046 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=10.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19331.525 grad(E)=0.702 E(BOND)=523.993 E(ANGL)=168.789 | | E(DIHE)=461.024 E(IMPR)=32.282 E(VDW )=1392.128 E(ELEC)=-21924.083 | | E(HARM)=0.107 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=10.595 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19334.453 grad(E)=0.701 E(BOND)=523.549 E(ANGL)=171.582 | | E(DIHE)=461.278 E(IMPR)=33.773 E(VDW )=1390.899 E(ELEC)=-21929.749 | | E(HARM)=0.336 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=10.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-19334.489 grad(E)=0.779 E(BOND)=523.679 E(ANGL)=172.010 | | E(DIHE)=461.310 E(IMPR)=33.964 E(VDW )=1390.759 E(ELEC)=-21930.448 | | E(HARM)=0.376 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=10.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19337.660 grad(E)=0.739 E(BOND)=522.946 E(ANGL)=176.251 | | E(DIHE)=461.611 E(IMPR)=35.899 E(VDW )=1388.493 E(ELEC)=-21937.346 | | E(HARM)=0.832 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=10.481 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19337.681 grad(E)=0.795 E(BOND)=523.014 E(ANGL)=176.682 | | E(DIHE)=461.638 E(IMPR)=36.073 E(VDW )=1388.305 E(ELEC)=-21937.950 | | E(HARM)=0.883 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=10.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19340.617 grad(E)=0.784 E(BOND)=523.660 E(ANGL)=179.981 | | E(DIHE)=462.048 E(IMPR)=38.379 E(VDW )=1386.374 E(ELEC)=-21945.923 | | E(HARM)=1.671 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=10.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-19340.645 grad(E)=0.712 E(BOND)=523.464 E(ANGL)=179.629 | | E(DIHE)=462.012 E(IMPR)=38.172 E(VDW )=1386.533 E(ELEC)=-21945.225 | | E(HARM)=1.589 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=10.425 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-19343.001 grad(E)=0.691 E(BOND)=523.919 E(ANGL)=181.500 | | E(DIHE)=462.458 E(IMPR)=39.738 E(VDW )=1385.051 E(ELEC)=-21951.070 | | E(HARM)=2.335 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=10.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19343.001 grad(E)=0.695 E(BOND)=523.930 E(ANGL)=181.512 | | E(DIHE)=462.460 E(IMPR)=39.746 E(VDW )=1385.043 E(ELEC)=-21951.101 | | E(HARM)=2.339 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=10.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19345.691 grad(E)=0.586 E(BOND)=523.903 E(ANGL)=182.855 | | E(DIHE)=462.812 E(IMPR)=41.107 E(VDW )=1384.080 E(ELEC)=-21956.785 | | E(HARM)=3.200 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=10.374 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-19345.797 grad(E)=0.706 E(BOND)=524.224 E(ANGL)=183.304 | | E(DIHE)=462.898 E(IMPR)=41.443 E(VDW )=1383.862 E(ELEC)=-21958.160 | | E(HARM)=3.437 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=10.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-19348.188 grad(E)=0.820 E(BOND)=524.487 E(ANGL)=185.503 | | E(DIHE)=463.454 E(IMPR)=42.767 E(VDW )=1383.155 E(ELEC)=-21965.849 | | E(HARM)=4.739 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=10.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19348.236 grad(E)=0.715 E(BOND)=524.258 E(ANGL)=185.170 | | E(DIHE)=463.385 E(IMPR)=42.600 E(VDW )=1383.234 E(ELEC)=-21964.902 | | E(HARM)=4.563 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=10.393 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-19351.236 grad(E)=0.623 E(BOND)=523.634 E(ANGL)=186.954 | | E(DIHE)=463.724 E(IMPR)=43.553 E(VDW )=1382.814 E(ELEC)=-21971.167 | | E(HARM)=5.857 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=10.362 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19351.409 grad(E)=0.777 E(BOND)=523.795 E(ANGL)=187.671 | | E(DIHE)=463.830 E(IMPR)=43.856 E(VDW )=1382.709 E(ELEC)=-21973.084 | | E(HARM)=6.299 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=10.357 | | 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 637202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19354.205 grad(E)=0.903 E(BOND)=523.314 E(ANGL)=188.508 | | E(DIHE)=464.437 E(IMPR)=44.709 E(VDW )=1382.602 E(ELEC)=-21979.661 | | E(HARM)=8.295 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=10.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-19354.249 grad(E)=0.800 E(BOND)=523.129 E(ANGL)=188.355 | | E(DIHE)=464.369 E(IMPR)=44.611 E(VDW )=1382.605 E(ELEC)=-21978.935 | | E(HARM)=8.056 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=10.231 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19357.747 grad(E)=0.632 E(BOND)=522.672 E(ANGL)=189.145 | | E(DIHE)=464.821 E(IMPR)=45.240 E(VDW )=1381.614 E(ELEC)=-21984.862 | | E(HARM)=10.061 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=10.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19357.937 grad(E)=0.781 E(BOND)=523.022 E(ANGL)=189.558 | | E(DIHE)=464.956 E(IMPR)=45.440 E(VDW )=1381.354 E(ELEC)=-21986.607 | | E(HARM)=10.709 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=10.225 | | 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= 0.0008 ----------------------- | Etotal =-19360.372 grad(E)=0.916 E(BOND)=525.174 E(ANGL)=190.410 | | E(DIHE)=465.556 E(IMPR)=46.114 E(VDW )=1379.739 E(ELEC)=-21994.139 | | E(HARM)=13.545 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=10.216 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-19360.607 grad(E)=0.695 E(BOND)=524.218 E(ANGL)=190.055 | | E(DIHE)=465.416 E(IMPR)=45.948 E(VDW )=1380.086 E(ELEC)=-21992.400 | | E(HARM)=12.851 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=10.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19362.600 grad(E)=0.601 E(BOND)=524.512 E(ANGL)=190.344 | | E(DIHE)=465.741 E(IMPR)=46.329 E(VDW )=1379.123 E(ELEC)=-21996.533 | | E(HARM)=14.637 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=10.243 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19362.609 grad(E)=0.562 E(BOND)=524.411 E(ANGL)=190.299 | | E(DIHE)=465.720 E(IMPR)=46.304 E(VDW )=1379.179 E(ELEC)=-21996.276 | | E(HARM)=14.521 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=10.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19363.962 grad(E)=0.493 E(BOND)=523.400 E(ANGL)=191.254 | | E(DIHE)=465.812 E(IMPR)=46.441 E(VDW )=1378.465 E(ELEC)=-21998.046 | | E(HARM)=15.585 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=10.301 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19363.964 grad(E)=0.509 E(BOND)=523.396 E(ANGL)=191.295 | | E(DIHE)=465.815 E(IMPR)=46.446 E(VDW )=1378.443 E(ELEC)=-21998.105 | | E(HARM)=15.622 E(CDIH)=2.823 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19365.276 grad(E)=0.409 E(BOND)=522.797 E(ANGL)=192.436 | | E(DIHE)=466.001 E(IMPR)=46.514 E(VDW )=1377.967 E(ELEC)=-22000.734 | | E(HARM)=16.444 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=10.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19365.314 grad(E)=0.481 E(BOND)=522.791 E(ANGL)=192.714 | | E(DIHE)=466.039 E(IMPR)=46.532 E(VDW )=1377.879 E(ELEC)=-22001.258 | | E(HARM)=16.615 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=10.465 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19366.262 grad(E)=0.566 E(BOND)=522.578 E(ANGL)=194.193 | | E(DIHE)=466.191 E(IMPR)=46.617 E(VDW )=1377.504 E(ELEC)=-22003.929 | | E(HARM)=17.398 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=10.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-19366.303 grad(E)=0.462 E(BOND)=522.490 E(ANGL)=193.897 | | E(DIHE)=466.165 E(IMPR)=46.600 E(VDW )=1377.563 E(ELEC)=-22003.473 | | E(HARM)=17.259 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=10.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19367.303 grad(E)=0.401 E(BOND)=522.054 E(ANGL)=194.178 | | E(DIHE)=466.395 E(IMPR)=46.578 E(VDW )=1377.291 E(ELEC)=-22004.952 | | E(HARM)=17.757 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=10.628 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19367.321 grad(E)=0.449 E(BOND)=522.057 E(ANGL)=194.248 | | E(DIHE)=466.430 E(IMPR)=46.577 E(VDW )=1377.254 E(ELEC)=-22005.173 | | E(HARM)=17.835 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=10.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19368.236 grad(E)=0.470 E(BOND)=522.506 E(ANGL)=194.140 | | E(DIHE)=466.641 E(IMPR)=46.774 E(VDW )=1377.032 E(ELEC)=-22007.248 | | E(HARM)=18.262 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=10.808 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19368.242 grad(E)=0.433 E(BOND)=522.425 E(ANGL)=194.134 | | E(DIHE)=466.625 E(IMPR)=46.758 E(VDW )=1377.047 E(ELEC)=-22007.092 | | E(HARM)=18.228 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=10.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19369.195 grad(E)=0.336 E(BOND)=523.401 E(ANGL)=192.596 | | E(DIHE)=466.907 E(IMPR)=46.977 E(VDW )=1377.001 E(ELEC)=-22008.534 | | E(HARM)=18.509 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=10.821 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19369.210 grad(E)=0.375 E(BOND)=523.600 E(ANGL)=192.411 | | E(DIHE)=466.947 E(IMPR)=47.010 E(VDW )=1376.998 E(ELEC)=-22008.736 | | E(HARM)=18.552 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=10.826 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19369.881 grad(E)=0.448 E(BOND)=523.865 E(ANGL)=192.150 | | E(DIHE)=467.168 E(IMPR)=47.371 E(VDW )=1377.175 E(ELEC)=-22010.464 | | E(HARM)=18.720 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=10.826 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80594 17.30550 18.31299 velocity [A/ps] : 0.00255 -0.01238 0.00534 ang. mom. [amu A/ps] : 52471.63898 10550.14932-103837.47818 kin. ener. [Kcal/mol] : 0.05406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80594 17.30550 18.31299 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)=-17975.950 E(kin)=1412.651 temperature=98.671 | | Etotal =-19388.601 grad(E)=0.483 E(BOND)=523.865 E(ANGL)=192.150 | | E(DIHE)=467.168 E(IMPR)=47.371 E(VDW )=1377.175 E(ELEC)=-22010.464 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=10.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16274.842 E(kin)=1179.507 temperature=82.387 | | Etotal =-17454.349 grad(E)=16.621 E(BOND)=1054.685 E(ANGL)=559.875 | | E(DIHE)=481.478 E(IMPR)=78.371 E(VDW )=1354.391 E(ELEC)=-21352.602 | | E(HARM)=348.643 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=14.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16982.797 E(kin)=1153.370 temperature=80.561 | | Etotal =-18136.167 grad(E)=12.968 E(BOND)=809.627 E(ANGL)=437.107 | | E(DIHE)=473.367 E(IMPR)=64.772 E(VDW )=1410.147 E(ELEC)=-21642.175 | | E(HARM)=292.997 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=13.252 | | 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 50 steps ----------------------- | E(kin)+E(total)=542.821 E(kin)=144.543 temperature=10.096 | | Etotal =471.653 grad(E)=2.453 E(BOND)=86.886 E(ANGL)=84.505 | | E(DIHE)=4.382 E(IMPR)=10.116 E(VDW )=41.695 E(ELEC)=247.121 | | E(HARM)=121.233 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.307 | | 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 637313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16518.777 E(kin)=1475.467 temperature=103.059 | | Etotal =-17994.244 grad(E)=15.192 E(BOND)=815.519 E(ANGL)=538.628 | | E(DIHE)=497.130 E(IMPR)=74.513 E(VDW )=1436.597 E(ELEC)=-21683.688 | | E(HARM)=309.813 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=12.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16344.362 E(kin)=1482.823 temperature=103.573 | | Etotal =-17827.185 grad(E)=14.758 E(BOND)=869.571 E(ANGL)=515.248 | | E(DIHE)=490.780 E(IMPR)=82.391 E(VDW )=1395.363 E(ELEC)=-21545.647 | | E(HARM)=345.598 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=13.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.718 E(kin)=122.370 temperature=8.547 | | Etotal =171.402 grad(E)=1.749 E(BOND)=84.391 E(ANGL)=61.543 | | E(DIHE)=4.700 E(IMPR)=5.542 E(VDW )=21.614 E(ELEC)=102.497 | | E(HARM)=18.710 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=1.050 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16663.580 E(kin)=1318.096 temperature=92.067 | | Etotal =-17981.676 grad(E)=13.863 E(BOND)=839.599 E(ANGL)=476.177 | | E(DIHE)=482.073 E(IMPR)=73.581 E(VDW )=1402.755 E(ELEC)=-21593.911 | | E(HARM)=319.298 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=13.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=505.661 E(kin)=212.293 temperature=14.828 | | Etotal =387.021 grad(E)=2.311 E(BOND)=90.741 E(ANGL)=83.611 | | E(DIHE)=9.821 E(IMPR)=12.006 E(VDW )=34.022 E(ELEC)=195.235 | | E(HARM)=90.639 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=1.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16462.633 E(kin)=1464.881 temperature=102.320 | | Etotal =-17927.515 grad(E)=14.198 E(BOND)=886.844 E(ANGL)=488.731 | | E(DIHE)=495.813 E(IMPR)=68.946 E(VDW )=1427.337 E(ELEC)=-21641.981 | | E(HARM)=329.034 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=12.338 | | 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)=-16482.917 E(kin)=1422.412 temperature=99.353 | | Etotal =-17905.329 grad(E)=14.409 E(BOND)=867.812 E(ANGL)=490.281 | | E(DIHE)=496.959 E(IMPR)=69.820 E(VDW )=1442.698 E(ELEC)=-21619.688 | | E(HARM)=328.952 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=12.621 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.454 E(kin)=87.154 temperature=6.088 | | Etotal =86.330 grad(E)=1.327 E(BOND)=64.493 E(ANGL)=36.978 | | E(DIHE)=1.179 E(IMPR)=1.966 E(VDW )=4.947 E(ELEC)=37.108 | | E(HARM)=13.110 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=0.520 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16603.359 E(kin)=1352.868 temperature=94.496 | | Etotal =-17956.227 grad(E)=14.045 E(BOND)=849.003 E(ANGL)=480.879 | | E(DIHE)=487.035 E(IMPR)=72.328 E(VDW )=1416.069 E(ELEC)=-21602.503 | | E(HARM)=322.516 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=13.209 | | 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 150 steps ----------------------- | E(kin)+E(total)=421.954 E(kin)=187.071 temperature=13.067 | | Etotal =321.926 grad(E)=2.053 E(BOND)=83.980 E(ANGL)=71.837 | | E(DIHE)=10.677 E(IMPR)=10.026 E(VDW )=33.680 E(ELEC)=161.300 | | E(HARM)=74.532 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=1.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16490.803 E(kin)=1448.395 temperature=101.168 | | Etotal =-17939.198 grad(E)=14.181 E(BOND)=842.693 E(ANGL)=501.090 | | E(DIHE)=482.864 E(IMPR)=66.285 E(VDW )=1424.910 E(ELEC)=-21596.128 | | E(HARM)=324.241 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=10.052 | | 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)=-16479.878 E(kin)=1437.366 temperature=100.398 | | Etotal =-17917.244 grad(E)=14.414 E(BOND)=848.248 E(ANGL)=485.618 | | E(DIHE)=489.362 E(IMPR)=70.066 E(VDW )=1428.552 E(ELEC)=-21596.447 | | E(HARM)=338.219 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=14.107 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.296 E(kin)=63.260 temperature=4.419 | | Etotal =60.246 grad(E)=0.714 E(BOND)=58.214 E(ANGL)=21.118 | | E(DIHE)=4.197 E(IMPR)=1.953 E(VDW )=6.612 E(ELEC)=35.419 | | E(HARM)=9.053 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=1.644 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16572.489 E(kin)=1373.993 temperature=95.971 | | Etotal =-17946.481 grad(E)=14.137 E(BOND)=848.814 E(ANGL)=482.064 | | E(DIHE)=487.617 E(IMPR)=71.762 E(VDW )=1419.190 E(ELEC)=-21600.989 | | E(HARM)=326.442 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=13.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=369.393 E(kin)=169.074 temperature=11.810 | | Etotal =280.926 grad(E)=1.820 E(BOND)=78.337 E(ANGL)=63.136 | | E(DIHE)=9.535 E(IMPR)=8.792 E(VDW )=29.848 E(ELEC)=140.832 | | E(HARM)=65.061 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=1.326 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80738 17.30590 18.31445 velocity [A/ps] : 0.02499 -0.01993 -0.00562 ang. mom. [amu A/ps] : -70342.62482 -57743.37527 11225.02513 kin. ener. [Kcal/mol] : 0.30226 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.80738 17.30590 18.31445 velocity [A/ps] : -0.01257 0.02185 0.00402 ang. mom. [amu A/ps] : -65280.87139 -27334.65617 196665.36834 kin. ener. [Kcal/mol] : 0.18700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.80738 17.30590 18.31445 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)=-15413.282 E(kin)=2850.156 temperature=199.079 | | Etotal =-18263.439 grad(E)=13.857 E(BOND)=842.693 E(ANGL)=501.090 | | E(DIHE)=482.864 E(IMPR)=66.285 E(VDW )=1424.910 E(ELEC)=-21596.128 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=10.052 | | 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 637013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13311.411 E(kin)=2664.527 temperature=186.113 | | Etotal =-15975.938 grad(E)=22.700 E(BOND)=1495.779 E(ANGL)=859.832 | | E(DIHE)=500.345 E(IMPR)=97.760 E(VDW )=1359.662 E(ELEC)=-20977.185 | | E(HARM)=667.255 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=12.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14151.116 E(kin)=2517.412 temperature=175.837 | | Etotal =-16668.528 grad(E)=20.210 E(BOND)=1217.847 E(ANGL)=747.429 | | E(DIHE)=490.414 E(IMPR)=80.107 E(VDW )=1442.411 E(ELEC)=-21250.831 | | E(HARM)=581.064 E(CDIH)=8.586 E(NCS )=0.000 E(NOE )=14.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=691.237 E(kin)=184.969 temperature=12.920 | | Etotal =584.089 grad(E)=1.757 E(BOND)=113.884 E(ANGL)=87.722 | | E(DIHE)=6.024 E(IMPR)=7.884 E(VDW )=50.101 E(ELEC)=247.370 | | E(HARM)=228.594 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=3.459 | | 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 636325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13532.912 E(kin)=2890.459 temperature=201.894 | | Etotal =-16423.371 grad(E)=21.940 E(BOND)=1279.972 E(ANGL)=877.881 | | E(DIHE)=499.508 E(IMPR)=99.585 E(VDW )=1519.231 E(ELEC)=-21336.807 | | E(HARM)=620.518 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=12.102 | | 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)=-13372.487 E(kin)=2906.780 temperature=203.034 | | Etotal =-16279.267 grad(E)=21.756 E(BOND)=1324.338 E(ANGL)=839.055 | | E(DIHE)=501.403 E(IMPR)=101.261 E(VDW )=1436.511 E(ELEC)=-21144.108 | | E(HARM)=639.788 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=15.314 | | 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)=104.198 E(kin)=99.108 temperature=6.923 | | Etotal =150.307 grad(E)=0.986 E(BOND)=87.017 E(ANGL)=49.453 | | E(DIHE)=1.201 E(IMPR)=3.194 E(VDW )=43.774 E(ELEC)=134.659 | | E(HARM)=20.688 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=4.149 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13761.802 E(kin)=2712.096 temperature=189.436 | | Etotal =-16473.897 grad(E)=20.983 E(BOND)=1271.093 E(ANGL)=793.242 | | E(DIHE)=495.908 E(IMPR)=90.684 E(VDW )=1439.461 E(ELEC)=-21197.470 | | E(HARM)=610.426 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=14.879 | | 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)=629.205 E(kin)=244.785 temperature=17.098 | | Etotal =468.783 grad(E)=1.621 E(BOND)=114.481 E(ANGL)=84.671 | | E(DIHE)=7.004 E(IMPR)=12.167 E(VDW )=47.136 E(ELEC)=206.179 | | E(HARM)=164.936 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13432.244 E(kin)=2821.940 temperature=197.108 | | Etotal =-16254.184 grad(E)=21.880 E(BOND)=1311.631 E(ANGL)=834.300 | | E(DIHE)=496.478 E(IMPR)=92.435 E(VDW )=1427.868 E(ELEC)=-21094.101 | | E(HARM)=652.823 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=13.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13493.791 E(kin)=2844.568 temperature=198.689 | | Etotal =-16338.359 grad(E)=21.494 E(BOND)=1301.867 E(ANGL)=817.776 | | E(DIHE)=497.628 E(IMPR)=87.690 E(VDW )=1475.246 E(ELEC)=-21189.564 | | E(HARM)=646.973 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=16.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.431 E(kin)=70.412 temperature=4.918 | | Etotal =80.861 grad(E)=0.790 E(BOND)=76.786 E(ANGL)=39.072 | | E(DIHE)=0.995 E(IMPR)=5.135 E(VDW )=24.156 E(ELEC)=53.980 | | E(HARM)=16.932 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13672.465 E(kin)=2756.253 temperature=192.520 | | Etotal =-16428.718 grad(E)=21.153 E(BOND)=1281.351 E(ANGL)=801.420 | | E(DIHE)=496.482 E(IMPR)=89.686 E(VDW )=1451.389 E(ELEC)=-21194.835 | | E(HARM)=622.608 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=15.298 | | 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)=529.565 E(kin)=213.305 temperature=14.899 | | Etotal =390.854 grad(E)=1.420 E(BOND)=104.466 E(ANGL)=73.635 | | E(DIHE)=5.804 E(IMPR)=10.463 E(VDW )=44.275 E(ELEC)=171.246 | | E(HARM)=136.118 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13575.668 E(kin)=3035.996 temperature=212.059 | | Etotal =-16611.663 grad(E)=19.984 E(BOND)=1167.307 E(ANGL)=750.754 | | E(DIHE)=486.575 E(IMPR)=82.289 E(VDW )=1462.668 E(ELEC)=-21202.573 | | E(HARM)=611.228 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=23.583 | | 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)=-13478.877 E(kin)=2892.163 temperature=202.013 | | Etotal =-16371.039 grad(E)=21.502 E(BOND)=1296.514 E(ANGL)=820.712 | | E(DIHE)=488.496 E(IMPR)=87.824 E(VDW )=1453.092 E(ELEC)=-21171.905 | | E(HARM)=629.223 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=16.522 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.064 E(kin)=59.812 temperature=4.178 | | Etotal =80.777 grad(E)=0.657 E(BOND)=78.076 E(ANGL)=29.285 | | E(DIHE)=3.508 E(IMPR)=2.912 E(VDW )=8.867 E(ELEC)=67.989 | | E(HARM)=10.557 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=4.130 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13624.068 E(kin)=2790.230 temperature=194.893 | | Etotal =-16414.298 grad(E)=21.240 E(BOND)=1285.141 E(ANGL)=806.243 | | E(DIHE)=494.485 E(IMPR)=89.220 E(VDW )=1451.815 E(ELEC)=-21189.102 | | E(HARM)=624.262 E(CDIH)=8.034 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=466.667 E(kin)=196.168 temperature=13.702 | | Etotal =341.804 grad(E)=1.282 E(BOND)=98.752 E(ANGL)=65.960 | | E(DIHE)=6.348 E(IMPR)=9.213 E(VDW )=38.606 E(ELEC)=152.473 | | E(HARM)=118.035 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=3.744 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81250 17.30778 18.31302 velocity [A/ps] : 0.02031 -0.04258 0.05825 ang. mom. [amu A/ps] :-101129.68905 43497.50461 -13827.53896 kin. ener. [Kcal/mol] : 1.61262 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81250 17.30778 18.31302 velocity [A/ps] : -0.01950 -0.00616 0.01075 ang. mom. [amu A/ps] :-100019.58533 1499.37446 31360.80562 kin. ener. [Kcal/mol] : 0.15321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81250 17.30778 18.31302 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)=-12876.535 E(kin)=4346.357 temperature=303.586 | | Etotal =-17222.891 grad(E)=19.564 E(BOND)=1167.307 E(ANGL)=750.754 | | E(DIHE)=486.575 E(IMPR)=82.289 E(VDW )=1462.668 E(ELEC)=-21202.573 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=23.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10263.955 E(kin)=4144.626 temperature=289.496 | | Etotal =-14408.581 grad(E)=27.714 E(BOND)=1802.427 E(ANGL)=1215.064 | | E(DIHE)=505.771 E(IMPR)=104.711 E(VDW )=1364.474 E(ELEC)=-20417.075 | | E(HARM)=981.389 E(CDIH)=16.549 E(NCS )=0.000 E(NOE )=18.109 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11318.838 E(kin)=3865.477 temperature=269.997 | | Etotal =-15184.315 grad(E)=25.510 E(BOND)=1637.119 E(ANGL)=1062.720 | | E(DIHE)=492.851 E(IMPR)=96.486 E(VDW )=1480.490 E(ELEC)=-20817.318 | | E(HARM)=834.358 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=18.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=875.504 E(kin)=238.892 temperature=16.686 | | Etotal =747.807 grad(E)=1.743 E(BOND)=138.705 E(ANGL)=109.831 | | E(DIHE)=5.733 E(IMPR)=6.691 E(VDW )=94.913 E(ELEC)=292.764 | | E(HARM)=335.760 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=3.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10442.247 E(kin)=4287.084 temperature=299.446 | | Etotal =-14729.331 grad(E)=27.704 E(BOND)=1769.138 E(ANGL)=1195.115 | | E(DIHE)=512.901 E(IMPR)=119.563 E(VDW )=1534.008 E(ELEC)=-20805.942 | | E(HARM)=925.948 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=13.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10273.649 E(kin)=4329.118 temperature=302.382 | | Etotal =-14602.767 grad(E)=27.181 E(BOND)=1780.709 E(ANGL)=1165.672 | | E(DIHE)=512.418 E(IMPR)=110.626 E(VDW )=1422.709 E(ELEC)=-20561.669 | | E(HARM)=937.344 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=18.893 | | 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)=83.467 E(kin)=104.805 temperature=7.320 | | Etotal =146.031 grad(E)=0.843 E(BOND)=95.945 E(ANGL)=60.878 | | E(DIHE)=3.706 E(IMPR)=3.933 E(VDW )=50.534 E(ELEC)=143.125 | | E(HARM)=10.766 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=5.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10796.244 E(kin)=4097.297 temperature=286.190 | | Etotal =-14893.541 grad(E)=26.345 E(BOND)=1708.914 E(ANGL)=1114.196 | | E(DIHE)=502.635 E(IMPR)=103.556 E(VDW )=1451.599 E(ELEC)=-20689.494 | | E(HARM)=885.851 E(CDIH)=10.426 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=812.307 E(kin)=296.256 temperature=20.693 | | Etotal =612.225 grad(E)=1.604 E(BOND)=139.200 E(ANGL)=102.636 | | E(DIHE)=10.910 E(IMPR)=8.950 E(VDW )=81.337 E(ELEC)=263.509 | | E(HARM)=243.058 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10402.172 E(kin)=4249.776 temperature=296.840 | | Etotal =-14651.948 grad(E)=26.905 E(BOND)=1797.146 E(ANGL)=1125.328 | | E(DIHE)=508.072 E(IMPR)=115.274 E(VDW )=1482.451 E(ELEC)=-20683.783 | | E(HARM)=970.403 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=24.995 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10471.216 E(kin)=4286.101 temperature=299.377 | | Etotal =-14757.317 grad(E)=26.793 E(BOND)=1762.683 E(ANGL)=1150.775 | | E(DIHE)=509.262 E(IMPR)=107.851 E(VDW )=1504.759 E(ELEC)=-20757.099 | | E(HARM)=934.747 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=20.106 | | 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)=31.910 E(kin)=86.817 temperature=6.064 | | Etotal =94.418 grad(E)=0.796 E(BOND)=82.090 E(ANGL)=47.211 | | E(DIHE)=5.263 E(IMPR)=5.427 E(VDW )=13.326 E(ELEC)=57.729 | | E(HARM)=27.154 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=2.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10687.901 E(kin)=4160.232 temperature=290.586 | | Etotal =-14848.133 grad(E)=26.495 E(BOND)=1726.837 E(ANGL)=1126.389 | | E(DIHE)=504.844 E(IMPR)=104.988 E(VDW )=1469.319 E(ELEC)=-20712.029 | | E(HARM)=902.150 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=19.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=680.963 E(kin)=262.575 temperature=18.340 | | Etotal =506.927 grad(E)=1.404 E(BOND)=125.724 E(ANGL)=89.795 | | E(DIHE)=9.917 E(IMPR)=8.205 E(VDW )=71.398 E(ELEC)=220.041 | | E(HARM)=200.404 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=4.182 | | 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 636909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10522.398 E(kin)=4506.943 temperature=314.803 | | Etotal =-15029.341 grad(E)=25.558 E(BOND)=1597.018 E(ANGL)=1068.580 | | E(DIHE)=493.222 E(IMPR)=98.149 E(VDW )=1455.522 E(ELEC)=-20682.948 | | E(HARM)=912.086 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=19.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10432.525 E(kin)=4321.426 temperature=301.845 | | Etotal =-14753.951 grad(E)=26.857 E(BOND)=1752.986 E(ANGL)=1153.327 | | E(DIHE)=499.565 E(IMPR)=107.913 E(VDW )=1483.425 E(ELEC)=-20734.222 | | E(HARM)=950.608 E(CDIH)=10.133 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.363 E(kin)=75.137 temperature=5.248 | | Etotal =90.844 grad(E)=0.635 E(BOND)=87.517 E(ANGL)=42.222 | | E(DIHE)=5.319 E(IMPR)=4.302 E(VDW )=13.566 E(ELEC)=66.682 | | E(HARM)=11.140 E(CDIH)=1.743 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10624.057 E(kin)=4200.530 temperature=293.400 | | Etotal =-14824.588 grad(E)=26.585 E(BOND)=1733.374 E(ANGL)=1133.123 | | E(DIHE)=503.524 E(IMPR)=105.719 E(VDW )=1472.846 E(ELEC)=-20717.577 | | E(HARM)=914.265 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=19.993 | | 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 200 steps ----------------------- | E(kin)+E(total)=600.300 E(kin)=240.816 temperature=16.821 | | Etotal =443.236 grad(E)=1.266 E(BOND)=117.889 E(ANGL)=81.419 | | E(DIHE)=9.276 E(IMPR)=7.531 E(VDW )=62.503 E(ELEC)=193.694 | | E(HARM)=174.907 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=4.275 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81336 17.30909 18.31165 velocity [A/ps] : 0.02396 -0.01432 -0.01434 ang. mom. [amu A/ps] : 61968.81056 96238.22385 -37324.61374 kin. ener. [Kcal/mol] : 0.28261 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81336 17.30909 18.31165 velocity [A/ps] : -0.04881 0.05244 0.01103 ang. mom. [amu A/ps] : 105802.64408 -32074.03909 -5770.32148 kin. ener. [Kcal/mol] : 1.50784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81336 17.30909 18.31165 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)=-10360.721 E(kin)=5580.707 temperature=389.803 | | Etotal =-15941.427 grad(E)=25.005 E(BOND)=1597.018 E(ANGL)=1068.580 | | E(DIHE)=493.222 E(IMPR)=98.149 E(VDW )=1455.522 E(ELEC)=-20682.948 | | E(HARM)=0.000 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=19.997 | | 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 636894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7144.405 E(kin)=5551.958 temperature=387.795 | | Etotal =-12696.363 grad(E)=32.101 E(BOND)=2297.578 E(ANGL)=1538.607 | | E(DIHE)=512.719 E(IMPR)=130.565 E(VDW )=1304.626 E(ELEC)=-19883.317 | | E(HARM)=1364.385 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=22.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8511.420 E(kin)=5199.170 temperature=363.154 | | Etotal =-13710.590 grad(E)=29.822 E(BOND)=2050.227 E(ANGL)=1404.682 | | E(DIHE)=501.310 E(IMPR)=106.254 E(VDW )=1436.815 E(ELEC)=-20374.359 | | E(HARM)=1125.426 E(CDIH)=13.289 E(NCS )=0.000 E(NOE )=25.764 | | 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)=1054.280 E(kin)=233.274 temperature=16.294 | | Etotal =925.171 grad(E)=1.592 E(BOND)=157.252 E(ANGL)=130.089 | | E(DIHE)=5.011 E(IMPR)=11.217 E(VDW )=104.609 E(ELEC)=326.552 | | E(HARM)=472.444 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=3.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7271.774 E(kin)=5799.650 temperature=405.096 | | Etotal =-13071.424 grad(E)=31.781 E(BOND)=2287.057 E(ANGL)=1504.214 | | E(DIHE)=523.999 E(IMPR)=127.182 E(VDW )=1528.796 E(ELEC)=-20310.346 | | E(HARM)=1233.789 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=27.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7158.724 E(kin)=5754.778 temperature=401.962 | | Etotal =-12913.502 grad(E)=31.694 E(BOND)=2242.746 E(ANGL)=1552.776 | | E(DIHE)=516.876 E(IMPR)=128.161 E(VDW )=1407.126 E(ELEC)=-20029.317 | | E(HARM)=1234.764 E(CDIH)=12.794 E(NCS )=0.000 E(NOE )=20.572 | | 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)=70.929 E(kin)=81.545 temperature=5.696 | | Etotal =115.336 grad(E)=0.535 E(BOND)=103.990 E(ANGL)=45.067 | | E(DIHE)=4.558 E(IMPR)=2.520 E(VDW )=68.014 E(ELEC)=157.033 | | E(HARM)=37.716 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=4.205 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7835.072 E(kin)=5476.974 temperature=382.558 | | Etotal =-13312.046 grad(E)=30.758 E(BOND)=2146.487 E(ANGL)=1478.729 | | E(DIHE)=509.093 E(IMPR)=117.207 E(VDW )=1421.970 E(ELEC)=-20201.838 | | E(HARM)=1180.095 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=23.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1007.827 E(kin)=328.189 temperature=22.924 | | Etotal =770.363 grad(E)=1.512 E(BOND)=164.429 E(ANGL)=122.311 | | E(DIHE)=9.139 E(IMPR)=13.640 E(VDW )=89.470 E(ELEC)=308.887 | | E(HARM)=339.561 E(CDIH)=3.243 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 636341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7260.855 E(kin)=5606.735 temperature=391.622 | | Etotal =-12867.590 grad(E)=31.990 E(BOND)=2213.446 E(ANGL)=1514.162 | | E(DIHE)=518.740 E(IMPR)=104.429 E(VDW )=1450.145 E(ELEC)=-20051.717 | | E(HARM)=1343.204 E(CDIH)=11.153 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7325.162 E(kin)=5718.987 temperature=399.462 | | Etotal =-13044.149 grad(E)=31.501 E(BOND)=2223.576 E(ANGL)=1511.460 | | E(DIHE)=522.761 E(IMPR)=115.696 E(VDW )=1460.750 E(ELEC)=-20164.726 | | E(HARM)=1252.537 E(CDIH)=12.299 E(NCS )=0.000 E(NOE )=21.497 | | 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)=29.745 E(kin)=69.059 temperature=4.824 | | Etotal =77.404 grad(E)=0.410 E(BOND)=103.411 E(ANGL)=40.353 | | E(DIHE)=3.158 E(IMPR)=4.694 E(VDW )=40.268 E(ELEC)=97.506 | | E(HARM)=40.957 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=5.989 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7665.102 E(kin)=5557.645 temperature=388.193 | | Etotal =-13222.747 grad(E)=31.006 E(BOND)=2172.183 E(ANGL)=1489.639 | | E(DIHE)=513.649 E(IMPR)=116.704 E(VDW )=1434.897 E(ELEC)=-20189.467 | | E(HARM)=1204.242 E(CDIH)=12.794 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=857.449 E(kin)=293.957 temperature=20.532 | | Etotal =643.106 grad(E)=1.305 E(BOND)=151.360 E(ANGL)=103.702 | | E(DIHE)=10.026 E(IMPR)=11.484 E(VDW )=78.812 E(ELEC)=259.003 | | E(HARM)=280.345 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=5.262 | | 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 636815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7465.152 E(kin)=5986.722 temperature=418.163 | | Etotal =-13451.874 grad(E)=30.153 E(BOND)=1946.533 E(ANGL)=1483.835 | | E(DIHE)=507.800 E(IMPR)=122.168 E(VDW )=1494.447 E(ELEC)=-20202.449 | | E(HARM)=1150.664 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=32.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7314.798 E(kin)=5768.843 temperature=402.945 | | Etotal =-13083.641 grad(E)=31.468 E(BOND)=2208.135 E(ANGL)=1528.622 | | E(DIHE)=512.061 E(IMPR)=114.340 E(VDW )=1487.389 E(ELEC)=-20197.443 | | E(HARM)=1225.863 E(CDIH)=11.699 E(NCS )=0.000 E(NOE )=25.693 | | 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)=80.211 E(kin)=72.695 temperature=5.078 | | Etotal =123.563 grad(E)=0.501 E(BOND)=111.889 E(ANGL)=35.445 | | E(DIHE)=4.578 E(IMPR)=5.293 E(VDW )=16.701 E(ELEC)=98.363 | | E(HARM)=56.503 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=5.050 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7577.526 E(kin)=5610.444 temperature=391.881 | | Etotal =-13187.971 grad(E)=31.121 E(BOND)=2181.171 E(ANGL)=1499.385 | | E(DIHE)=513.252 E(IMPR)=116.113 E(VDW )=1448.020 E(ELEC)=-20191.461 | | E(HARM)=1209.648 E(CDIH)=12.520 E(NCS )=0.000 E(NOE )=23.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=758.967 E(kin)=272.933 temperature=19.064 | | Etotal =563.590 grad(E)=1.175 E(BOND)=143.368 E(ANGL)=93.084 | | E(DIHE)=9.005 E(IMPR)=10.343 E(VDW )=72.421 E(ELEC)=229.658 | | E(HARM)=244.603 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81622 17.31177 18.30860 velocity [A/ps] : -0.01828 -0.01251 0.01305 ang. mom. [amu A/ps] : 285.36278 -79787.35431 92777.35190 kin. ener. [Kcal/mol] : 0.18961 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81622 17.31177 18.30860 velocity [A/ps] : -0.02897 -0.03276 -0.08530 ang. mom. [amu A/ps] : 102947.82587 -68295.62480-108583.35416 kin. ener. [Kcal/mol] : 2.63691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81622 17.31177 18.30860 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)=-7531.651 E(kin)=7070.888 temperature=493.890 | | Etotal =-14602.538 grad(E)=29.591 E(BOND)=1946.533 E(ANGL)=1483.835 | | E(DIHE)=507.800 E(IMPR)=122.168 E(VDW )=1494.447 E(ELEC)=-20202.449 | | E(HARM)=0.000 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=32.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3995.710 E(kin)=6964.751 temperature=486.477 | | Etotal =-10960.460 grad(E)=35.609 E(BOND)=2698.901 E(ANGL)=1905.279 | | E(DIHE)=518.911 E(IMPR)=143.648 E(VDW )=1294.115 E(ELEC)=-19287.657 | | E(HARM)=1725.319 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=31.553 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5551.990 E(kin)=6574.536 temperature=459.221 | | Etotal =-12126.526 grad(E)=33.763 E(BOND)=2441.914 E(ANGL)=1764.200 | | E(DIHE)=511.631 E(IMPR)=130.883 E(VDW )=1450.812 E(ELEC)=-19810.151 | | E(HARM)=1343.981 E(CDIH)=15.019 E(NCS )=0.000 E(NOE )=25.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1169.705 E(kin)=245.048 temperature=17.116 | | Etotal =1054.920 grad(E)=1.567 E(BOND)=160.922 E(ANGL)=138.213 | | E(DIHE)=3.984 E(IMPR)=6.300 E(VDW )=118.105 E(ELEC)=356.018 | | E(HARM)=576.144 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=3.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4114.120 E(kin)=7277.623 temperature=508.330 | | Etotal =-11391.744 grad(E)=35.330 E(BOND)=2621.590 E(ANGL)=1946.036 | | E(DIHE)=520.675 E(IMPR)=151.484 E(VDW )=1446.548 E(ELEC)=-19676.322 | | E(HARM)=1558.215 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=25.699 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3961.815 E(kin)=7187.151 temperature=502.011 | | Etotal =-11148.966 grad(E)=35.695 E(BOND)=2665.931 E(ANGL)=1920.065 | | E(DIHE)=522.490 E(IMPR)=153.888 E(VDW )=1348.188 E(ELEC)=-19373.691 | | E(HARM)=1573.432 E(CDIH)=12.684 E(NCS )=0.000 E(NOE )=28.048 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.980 E(kin)=92.110 temperature=6.434 | | Etotal =139.160 grad(E)=0.412 E(BOND)=133.841 E(ANGL)=46.906 | | E(DIHE)=3.326 E(IMPR)=4.427 E(VDW )=76.003 E(ELEC)=183.308 | | E(HARM)=46.689 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=6.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4756.902 E(kin)=6880.844 temperature=480.616 | | Etotal =-11637.746 grad(E)=34.729 E(BOND)=2553.922 E(ANGL)=1842.132 | | E(DIHE)=517.061 E(IMPR)=142.386 E(VDW )=1399.500 E(ELEC)=-19591.921 | | E(HARM)=1458.706 E(CDIH)=13.852 E(NCS )=0.000 E(NOE )=26.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1148.935 E(kin)=357.898 temperature=24.999 | | Etotal =897.227 grad(E)=1.499 E(BOND)=185.608 E(ANGL)=129.325 | | E(DIHE)=6.553 E(IMPR)=12.726 E(VDW )=111.783 E(ELEC)=357.490 | | E(HARM)=424.526 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=5.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4203.766 E(kin)=7032.104 temperature=491.181 | | Etotal =-11235.870 grad(E)=35.645 E(BOND)=2624.856 E(ANGL)=1945.304 | | E(DIHE)=523.845 E(IMPR)=143.369 E(VDW )=1416.120 E(ELEC)=-19475.244 | | E(HARM)=1537.734 E(CDIH)=17.047 E(NCS )=0.000 E(NOE )=31.098 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4171.319 E(kin)=7167.213 temperature=500.618 | | Etotal =-11338.531 grad(E)=35.379 E(BOND)=2621.813 E(ANGL)=1900.301 | | E(DIHE)=525.174 E(IMPR)=145.076 E(VDW )=1417.623 E(ELEC)=-19532.614 | | E(HARM)=1543.674 E(CDIH)=13.664 E(NCS )=0.000 E(NOE )=26.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.810 E(kin)=68.168 temperature=4.761 | | Etotal =64.311 grad(E)=0.315 E(BOND)=100.231 E(ANGL)=36.004 | | E(DIHE)=2.450 E(IMPR)=3.897 E(VDW )=11.752 E(ELEC)=80.542 | | E(HARM)=12.705 E(CDIH)=3.836 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4561.708 E(kin)=6976.300 temperature=487.283 | | Etotal =-11538.008 grad(E)=34.946 E(BOND)=2576.553 E(ANGL)=1861.522 | | E(DIHE)=519.765 E(IMPR)=143.282 E(VDW )=1405.541 E(ELEC)=-19572.152 | | E(HARM)=1487.029 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=26.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=977.922 E(kin)=324.294 temperature=22.651 | | Etotal =746.962 grad(E)=1.274 E(BOND)=165.348 E(ANGL)=111.059 | | E(DIHE)=6.727 E(IMPR)=10.707 E(VDW )=91.921 E(ELEC)=296.890 | | E(HARM)=349.008 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=4.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4308.870 E(kin)=7372.198 temperature=514.936 | | Etotal =-11681.068 grad(E)=34.464 E(BOND)=2479.515 E(ANGL)=1813.276 | | E(DIHE)=513.669 E(IMPR)=144.711 E(VDW )=1438.976 E(ELEC)=-19597.863 | | E(HARM)=1476.642 E(CDIH)=14.816 E(NCS )=0.000 E(NOE )=35.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4216.922 E(kin)=7183.081 temperature=501.727 | | Etotal =-11400.003 grad(E)=35.352 E(BOND)=2609.129 E(ANGL)=1888.193 | | E(DIHE)=521.842 E(IMPR)=145.348 E(VDW )=1449.867 E(ELEC)=-19624.279 | | E(HARM)=1559.843 E(CDIH)=16.598 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)=35.734 E(kin)=70.250 temperature=4.907 | | Etotal =86.638 grad(E)=0.302 E(BOND)=128.528 E(ANGL)=57.873 | | E(DIHE)=2.931 E(IMPR)=5.164 E(VDW )=18.105 E(ELEC)=89.906 | | E(HARM)=27.016 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=5.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4475.511 E(kin)=7027.995 temperature=490.894 | | Etotal =-11503.507 grad(E)=35.047 E(BOND)=2584.697 E(ANGL)=1868.190 | | E(DIHE)=520.284 E(IMPR)=143.799 E(VDW )=1416.623 E(ELEC)=-19585.184 | | E(HARM)=1505.232 E(CDIH)=14.491 E(NCS )=0.000 E(NOE )=28.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=860.149 E(kin)=296.860 temperature=20.735 | | Etotal =651.085 grad(E)=1.128 E(BOND)=157.588 E(ANGL)=101.100 | | E(DIHE)=6.075 E(IMPR)=9.667 E(VDW )=82.386 E(ELEC)=261.988 | | E(HARM)=304.190 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=5.835 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.03064 -0.01435 0.00492 ang. mom. [amu A/ps] : 87877.30951 124216.35072 -66938.95317 kin. ener. [Kcal/mol] : 0.33548 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.06037 0.05244 -0.02980 ang. mom. [amu A/ps] : -85056.95589 109751.27403 -56150.94873 kin. ener. [Kcal/mol] : 2.08980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 635416 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)=-4995.292 E(kin)=7135.080 temperature=498.374 | | Etotal =-12130.372 grad(E)=33.910 E(BOND)=2479.515 E(ANGL)=1813.276 | | E(DIHE)=1541.007 E(IMPR)=144.711 E(VDW )=1438.976 E(ELEC)=-19597.863 | | E(HARM)=0.000 E(CDIH)=14.816 E(NCS )=0.000 E(NOE )=35.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3891.309 E(kin)=7005.120 temperature=489.296 | | Etotal =-10896.429 grad(E)=35.369 E(BOND)=2667.304 E(ANGL)=2093.218 | | E(DIHE)=1463.469 E(IMPR)=175.929 E(VDW )=1059.043 E(ELEC)=-18405.226 | | E(HARM)=0.000 E(CDIH)=20.621 E(NCS )=0.000 E(NOE )=29.213 | | 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)=-4437.170 E(kin)=7019.895 temperature=490.329 | | Etotal =-11457.065 grad(E)=34.312 E(BOND)=2556.050 E(ANGL)=1970.561 | | E(DIHE)=1478.286 E(IMPR)=150.212 E(VDW )=1402.449 E(ELEC)=-19067.048 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=36.035 | | 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 50 steps ----------------------- | E(kin)+E(total)=374.309 E(kin)=89.002 temperature=6.217 | | Etotal =377.316 grad(E)=0.499 E(BOND)=78.463 E(ANGL)=96.205 | | E(DIHE)=21.700 E(IMPR)=7.337 E(VDW )=165.885 E(ELEC)=402.119 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=5.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3180.373 E(kin)=7168.425 temperature=500.703 | | Etotal =-10348.799 grad(E)=35.757 E(BOND)=2619.147 E(ANGL)=2214.505 | | E(DIHE)=1468.100 E(IMPR)=181.853 E(VDW )=556.104 E(ELEC)=-17435.183 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=30.624 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3500.744 E(kin)=7074.716 temperature=494.158 | | Etotal =-10575.460 grad(E)=35.355 E(BOND)=2642.904 E(ANGL)=2151.585 | | E(DIHE)=1467.414 E(IMPR)=181.918 E(VDW )=720.497 E(ELEC)=-17782.844 | | E(HARM)=0.000 E(CDIH)=16.458 E(NCS )=0.000 E(NOE )=26.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.260 E(kin)=66.389 temperature=4.637 | | Etotal =214.880 grad(E)=0.342 E(BOND)=67.090 E(ANGL)=49.545 | | E(DIHE)=8.361 E(IMPR)=4.278 E(VDW )=129.295 E(ELEC)=282.217 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3968.957 E(kin)=7047.306 temperature=492.243 | | Etotal =-11016.263 grad(E)=34.833 E(BOND)=2599.477 E(ANGL)=2061.073 | | E(DIHE)=1472.850 E(IMPR)=166.065 E(VDW )=1061.473 E(ELEC)=-18424.946 | | E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=31.321 | | 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 100 steps ----------------------- | E(kin)+E(total)=559.745 E(kin)=83.161 temperature=5.809 | | Etotal =537.194 grad(E)=0.675 E(BOND)=84.940 E(ANGL)=118.522 | | E(DIHE)=17.319 E(IMPR)=16.952 E(VDW )=371.997 E(ELEC)=730.047 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=6.386 | | 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 627354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2936.229 E(kin)=7145.181 temperature=499.080 | | Etotal =-10081.410 grad(E)=36.558 E(BOND)=2696.077 E(ANGL)=2247.486 | | E(DIHE)=1495.514 E(IMPR)=205.937 E(VDW )=446.895 E(ELEC)=-17217.623 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=28.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3087.354 E(kin)=7130.398 temperature=498.047 | | Etotal =-10217.752 grad(E)=35.848 E(BOND)=2677.536 E(ANGL)=2212.287 | | E(DIHE)=1481.558 E(IMPR)=195.280 E(VDW )=480.164 E(ELEC)=-17310.257 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=27.376 | | 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)=71.166 E(kin)=60.902 temperature=4.254 | | Etotal =97.072 grad(E)=0.323 E(BOND)=66.924 E(ANGL)=45.600 | | E(DIHE)=9.632 E(IMPR)=9.369 E(VDW )=38.161 E(ELEC)=84.489 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=4.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3675.089 E(kin)=7075.003 temperature=494.178 | | Etotal =-10750.093 grad(E)=35.172 E(BOND)=2625.497 E(ANGL)=2111.478 | | E(DIHE)=1475.753 E(IMPR)=175.804 E(VDW )=867.703 E(ELEC)=-18053.383 | | E(HARM)=0.000 E(CDIH)=17.050 E(NCS )=0.000 E(NOE )=30.006 | | 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 150 steps ----------------------- | E(kin)+E(total)=619.097 E(kin)=85.914 temperature=6.001 | | Etotal =580.705 grad(E)=0.753 E(BOND)=87.503 E(ANGL)=123.042 | | E(DIHE)=15.740 E(IMPR)=20.261 E(VDW )=409.675 E(ELEC)=796.122 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=6.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2800.540 E(kin)=7191.509 temperature=502.315 | | Etotal =-9992.049 grad(E)=35.907 E(BOND)=2683.971 E(ANGL)=2179.055 | | E(DIHE)=1475.197 E(IMPR)=189.502 E(VDW )=424.236 E(ELEC)=-16994.088 | | E(HARM)=0.000 E(CDIH)=22.260 E(NCS )=0.000 E(NOE )=27.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2877.795 E(kin)=7141.558 temperature=498.826 | | Etotal =-10019.353 grad(E)=36.080 E(BOND)=2697.530 E(ANGL)=2234.538 | | E(DIHE)=1483.933 E(IMPR)=207.887 E(VDW )=410.308 E(ELEC)=-17103.236 | | E(HARM)=0.000 E(CDIH)=19.054 E(NCS )=0.000 E(NOE )=30.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.030 E(kin)=58.193 temperature=4.065 | | Etotal =83.781 grad(E)=0.453 E(BOND)=72.852 E(ANGL)=47.154 | | E(DIHE)=10.096 E(IMPR)=8.593 E(VDW )=22.828 E(ELEC)=79.126 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=4.709 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3475.766 E(kin)=7091.642 temperature=495.340 | | Etotal =-10567.408 grad(E)=35.399 E(BOND)=2643.505 E(ANGL)=2142.243 | | E(DIHE)=1477.798 E(IMPR)=183.824 E(VDW )=753.355 E(ELEC)=-17815.846 | | E(HARM)=0.000 E(CDIH)=17.551 E(NCS )=0.000 E(NOE )=30.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=638.421 E(kin)=84.930 temperature=5.932 | | Etotal =595.643 grad(E)=0.795 E(BOND)=89.679 E(ANGL)=121.449 | | E(DIHE)=14.961 E(IMPR)=22.789 E(VDW )=406.488 E(ELEC)=803.862 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2721.041 E(kin)=7170.798 temperature=500.869 | | Etotal =-9891.839 grad(E)=35.877 E(BOND)=2733.390 E(ANGL)=2204.694 | | E(DIHE)=1499.591 E(IMPR)=205.218 E(VDW )=390.501 E(ELEC)=-16987.121 | | E(HARM)=0.000 E(CDIH)=21.224 E(NCS )=0.000 E(NOE )=40.663 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.176 E(kin)=7147.946 temperature=499.273 | | Etotal =-9851.122 grad(E)=36.232 E(BOND)=2719.062 E(ANGL)=2278.660 | | E(DIHE)=1491.794 E(IMPR)=196.521 E(VDW )=394.580 E(ELEC)=-16981.258 | | E(HARM)=0.000 E(CDIH)=18.094 E(NCS )=0.000 E(NOE )=31.425 | | 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)=36.613 E(kin)=57.758 temperature=4.034 | | Etotal =55.162 grad(E)=0.374 E(BOND)=63.064 E(ANGL)=54.259 | | E(DIHE)=11.109 E(IMPR)=7.217 E(VDW )=24.556 E(ELEC)=52.823 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=3.951 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-3321.248 E(kin)=7102.903 temperature=496.126 | | Etotal =-10424.150 grad(E)=35.565 E(BOND)=2658.616 E(ANGL)=2169.526 | | E(DIHE)=1480.597 E(IMPR)=186.364 E(VDW )=681.600 E(ELEC)=-17648.929 | | E(HARM)=0.000 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=30.415 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=649.489 E(kin)=83.336 temperature=5.821 | | Etotal =605.418 grad(E)=0.803 E(BOND)=90.237 E(ANGL)=123.961 | | E(DIHE)=15.333 E(IMPR)=21.253 E(VDW )=391.026 E(ELEC)=793.069 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2765.678 E(kin)=7136.182 temperature=498.451 | | Etotal =-9901.860 grad(E)=35.613 E(BOND)=2754.226 E(ANGL)=2258.787 | | E(DIHE)=1482.085 E(IMPR)=218.002 E(VDW )=414.569 E(ELEC)=-17076.343 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=30.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2734.815 E(kin)=7162.164 temperature=500.266 | | Etotal =-9896.979 grad(E)=36.135 E(BOND)=2706.660 E(ANGL)=2279.576 | | E(DIHE)=1490.116 E(IMPR)=201.452 E(VDW )=428.274 E(ELEC)=-17054.973 | | E(HARM)=0.000 E(CDIH)=17.402 E(NCS )=0.000 E(NOE )=34.514 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.856 E(kin)=48.739 temperature=3.404 | | Etotal =51.306 grad(E)=0.364 E(BOND)=63.074 E(ANGL)=41.983 | | E(DIHE)=7.648 E(IMPR)=7.155 E(VDW )=32.704 E(ELEC)=32.435 | | E(HARM)=0.000 E(CDIH)=4.662 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3223.509 E(kin)=7112.780 temperature=496.816 | | Etotal =-10336.289 grad(E)=35.660 E(BOND)=2666.624 E(ANGL)=2187.868 | | E(DIHE)=1482.184 E(IMPR)=188.879 E(VDW )=639.379 E(ELEC)=-17549.936 | | E(HARM)=0.000 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=31.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=631.945 E(kin)=81.677 temperature=5.705 | | Etotal =586.924 grad(E)=0.777 E(BOND)=88.143 E(ANGL)=121.577 | | E(DIHE)=14.773 E(IMPR)=20.410 E(VDW )=369.472 E(ELEC)=757.169 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=5.772 | | 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 609818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2739.251 E(kin)=7219.330 temperature=504.259 | | Etotal =-9958.581 grad(E)=35.736 E(BOND)=2726.251 E(ANGL)=2166.849 | | E(DIHE)=1460.144 E(IMPR)=205.818 E(VDW )=382.817 E(ELEC)=-16953.490 | | E(HARM)=0.000 E(CDIH)=26.210 E(NCS )=0.000 E(NOE )=26.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.399 E(kin)=7157.577 temperature=499.945 | | Etotal =-9906.975 grad(E)=36.135 E(BOND)=2713.837 E(ANGL)=2255.094 | | E(DIHE)=1464.175 E(IMPR)=211.503 E(VDW )=398.380 E(ELEC)=-17001.404 | | E(HARM)=0.000 E(CDIH)=19.697 E(NCS )=0.000 E(NOE )=31.744 | | 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)=28.570 E(kin)=53.417 temperature=3.731 | | Etotal =59.790 grad(E)=0.402 E(BOND)=58.977 E(ANGL)=43.942 | | E(DIHE)=12.671 E(IMPR)=2.630 E(VDW )=19.031 E(ELEC)=54.298 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3155.779 E(kin)=7119.179 temperature=497.263 | | Etotal =-10274.958 grad(E)=35.728 E(BOND)=2673.368 E(ANGL)=2197.472 | | E(DIHE)=1479.611 E(IMPR)=192.111 E(VDW )=604.950 E(ELEC)=-17471.574 | | E(HARM)=0.000 E(CDIH)=17.914 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 350 steps ----------------------- | E(kin)+E(total)=608.230 E(kin)=79.821 temperature=5.575 | | Etotal =564.223 grad(E)=0.754 E(BOND)=86.193 E(ANGL)=116.184 | | E(DIHE)=15.802 E(IMPR)=20.511 E(VDW )=352.380 E(ELEC)=727.096 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=5.586 | | 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 607951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2652.872 E(kin)=7175.192 temperature=501.176 | | Etotal =-9828.064 grad(E)=36.000 E(BOND)=2745.416 E(ANGL)=2241.076 | | E(DIHE)=1439.925 E(IMPR)=199.898 E(VDW )=380.374 E(ELEC)=-16875.556 | | E(HARM)=0.000 E(CDIH)=14.353 E(NCS )=0.000 E(NOE )=26.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2708.786 E(kin)=7147.166 temperature=499.218 | | Etotal =-9855.953 grad(E)=36.212 E(BOND)=2714.936 E(ANGL)=2255.807 | | E(DIHE)=1451.917 E(IMPR)=200.637 E(VDW )=338.900 E(ELEC)=-16869.243 | | E(HARM)=0.000 E(CDIH)=18.139 E(NCS )=0.000 E(NOE )=32.956 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.262 E(kin)=51.254 temperature=3.580 | | Etotal =60.990 grad(E)=0.455 E(BOND)=52.004 E(ANGL)=41.974 | | E(DIHE)=7.621 E(IMPR)=5.543 E(VDW )=52.076 E(ELEC)=74.671 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=6.750 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3099.905 E(kin)=7122.678 temperature=497.508 | | Etotal =-10222.582 grad(E)=35.789 E(BOND)=2678.564 E(ANGL)=2204.764 | | E(DIHE)=1476.149 E(IMPR)=193.176 E(VDW )=571.694 E(ELEC)=-17396.283 | | E(HARM)=0.000 E(CDIH)=17.942 E(NCS )=0.000 E(NOE )=31.411 | | 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 400 steps ----------------------- | E(kin)+E(total)=587.901 E(kin)=77.389 temperature=5.405 | | Etotal =546.097 grad(E)=0.741 E(BOND)=83.831 E(ANGL)=111.372 | | E(DIHE)=17.597 E(IMPR)=19.492 E(VDW )=341.659 E(ELEC)=709.200 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=5.774 | | 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 607137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2480.462 E(kin)=7200.398 temperature=502.936 | | Etotal =-9680.861 grad(E)=36.413 E(BOND)=2737.700 E(ANGL)=2310.780 | | E(DIHE)=1474.509 E(IMPR)=217.153 E(VDW )=489.945 E(ELEC)=-16952.978 | | E(HARM)=0.000 E(CDIH)=13.236 E(NCS )=0.000 E(NOE )=28.795 | | 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)=-2566.019 E(kin)=7139.383 temperature=498.675 | | Etotal =-9705.402 grad(E)=36.378 E(BOND)=2730.245 E(ANGL)=2267.797 | | E(DIHE)=1468.893 E(IMPR)=207.634 E(VDW )=409.027 E(ELEC)=-16835.788 | | E(HARM)=0.000 E(CDIH)=18.193 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)=57.908 E(kin)=54.669 temperature=3.819 | | Etotal =79.680 grad(E)=0.467 E(BOND)=54.891 E(ANGL)=40.423 | | E(DIHE)=15.467 E(IMPR)=5.359 E(VDW )=54.843 E(ELEC)=46.299 | | E(HARM)=0.000 E(CDIH)=5.761 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3040.584 E(kin)=7124.534 temperature=497.637 | | Etotal =-10165.118 grad(E)=35.854 E(BOND)=2684.306 E(ANGL)=2211.767 | | E(DIHE)=1475.343 E(IMPR)=194.783 E(VDW )=553.620 E(ELEC)=-17334.006 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=31.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=579.439 E(kin)=75.387 temperature=5.266 | | Etotal =540.563 grad(E)=0.739 E(BOND)=82.736 E(ANGL)=107.701 | | E(DIHE)=17.522 E(IMPR)=19.014 E(VDW )=326.663 E(ELEC)=691.625 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=5.741 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2551.802 E(kin)=7165.432 temperature=500.494 | | Etotal =-9717.233 grad(E)=36.606 E(BOND)=2790.278 E(ANGL)=2267.006 | | E(DIHE)=1476.664 E(IMPR)=203.177 E(VDW )=416.555 E(ELEC)=-16904.658 | | E(HARM)=0.000 E(CDIH)=15.624 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2537.508 E(kin)=7167.935 temperature=500.669 | | Etotal =-9705.443 grad(E)=36.360 E(BOND)=2732.859 E(ANGL)=2275.746 | | E(DIHE)=1460.596 E(IMPR)=214.105 E(VDW )=440.396 E(ELEC)=-16872.132 | | E(HARM)=0.000 E(CDIH)=16.438 E(NCS )=0.000 E(NOE )=26.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.944 E(kin)=50.297 temperature=3.513 | | Etotal =58.055 grad(E)=0.313 E(BOND)=56.092 E(ANGL)=41.172 | | E(DIHE)=10.667 E(IMPR)=9.026 E(VDW )=19.602 E(ELEC)=36.852 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2990.277 E(kin)=7128.874 temperature=497.941 | | Etotal =-10119.151 grad(E)=35.905 E(BOND)=2689.162 E(ANGL)=2218.165 | | E(DIHE)=1473.868 E(IMPR)=196.715 E(VDW )=542.298 E(ELEC)=-17287.818 | | E(HARM)=0.000 E(CDIH)=17.817 E(NCS )=0.000 E(NOE )=30.643 | | 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 500 steps ----------------------- | E(kin)+E(total)=570.165 E(kin)=74.414 temperature=5.198 | | Etotal =531.359 grad(E)=0.724 E(BOND)=81.778 E(ANGL)=104.774 | | E(DIHE)=17.529 E(IMPR)=19.161 E(VDW )=311.817 E(ELEC)=670.705 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=5.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2618.993 E(kin)=7127.021 temperature=497.811 | | Etotal =-9746.014 grad(E)=36.174 E(BOND)=2764.681 E(ANGL)=2216.748 | | E(DIHE)=1485.415 E(IMPR)=196.058 E(VDW )=385.909 E(ELEC)=-16827.616 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=20.930 | | 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)=-2573.888 E(kin)=7164.616 temperature=500.437 | | Etotal =-9738.503 grad(E)=36.274 E(BOND)=2717.502 E(ANGL)=2237.002 | | E(DIHE)=1472.124 E(IMPR)=198.163 E(VDW )=367.114 E(ELEC)=-16772.378 | | E(HARM)=0.000 E(CDIH)=16.097 E(NCS )=0.000 E(NOE )=25.873 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.026 E(kin)=43.512 temperature=3.039 | | Etotal =52.287 grad(E)=0.198 E(BOND)=54.503 E(ANGL)=32.721 | | E(DIHE)=10.058 E(IMPR)=6.915 E(VDW )=24.334 E(ELEC)=51.645 | | E(HARM)=0.000 E(CDIH)=5.126 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 550 steps ----------------------------- | E(kin)+E(total)=-2952.423 E(kin)=7132.123 temperature=498.167 | | Etotal =-10084.546 grad(E)=35.938 E(BOND)=2691.738 E(ANGL)=2219.878 | | E(DIHE)=1473.710 E(IMPR)=196.847 E(VDW )=526.372 E(ELEC)=-17240.960 | | E(HARM)=0.000 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=30.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=556.733 E(kin)=72.881 temperature=5.091 | | Etotal =518.553 grad(E)=0.701 E(BOND)=80.100 E(ANGL)=100.530 | | E(DIHE)=16.994 E(IMPR)=18.392 E(VDW )=301.630 E(ELEC)=656.620 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=5.960 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2607.903 E(kin)=7170.134 temperature=500.822 | | Etotal =-9778.037 grad(E)=36.463 E(BOND)=2658.438 E(ANGL)=2241.359 | | E(DIHE)=1469.274 E(IMPR)=207.239 E(VDW )=390.215 E(ELEC)=-16802.403 | | E(HARM)=0.000 E(CDIH)=19.658 E(NCS )=0.000 E(NOE )=38.183 | | 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)=-2591.223 E(kin)=7158.762 temperature=500.028 | | Etotal =-9749.985 grad(E)=36.263 E(BOND)=2710.039 E(ANGL)=2223.352 | | E(DIHE)=1475.181 E(IMPR)=198.947 E(VDW )=452.245 E(ELEC)=-16854.720 | | E(HARM)=0.000 E(CDIH)=16.016 E(NCS )=0.000 E(NOE )=28.955 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.780 E(kin)=51.030 temperature=3.564 | | Etotal =57.684 grad(E)=0.261 E(BOND)=55.346 E(ANGL)=29.233 | | E(DIHE)=9.567 E(IMPR)=8.563 E(VDW )=33.502 E(ELEC)=70.998 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=5.967 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-2922.323 E(kin)=7134.343 temperature=498.323 | | Etotal =-10056.666 grad(E)=35.965 E(BOND)=2693.263 E(ANGL)=2220.167 | | E(DIHE)=1473.832 E(IMPR)=197.022 E(VDW )=520.195 E(ELEC)=-17208.773 | | E(HARM)=0.000 E(CDIH)=17.523 E(NCS )=0.000 E(NOE )=30.105 | | 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 600 steps ----------------------- | E(kin)+E(total)=542.381 E(kin)=71.696 temperature=5.008 | | Etotal =505.289 grad(E)=0.682 E(BOND)=78.500 E(ANGL)=96.624 | | E(DIHE)=16.508 E(IMPR)=17.792 E(VDW )=289.676 E(ELEC)=637.994 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=5.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2603.697 E(kin)=7153.299 temperature=499.647 | | Etotal =-9756.996 grad(E)=35.937 E(BOND)=2660.614 E(ANGL)=2234.089 | | E(DIHE)=1455.520 E(IMPR)=237.681 E(VDW )=384.458 E(ELEC)=-16775.073 | | E(HARM)=0.000 E(CDIH)=16.782 E(NCS )=0.000 E(NOE )=28.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2611.811 E(kin)=7156.972 temperature=499.903 | | Etotal =-9768.783 grad(E)=36.120 E(BOND)=2692.612 E(ANGL)=2220.850 | | E(DIHE)=1464.724 E(IMPR)=212.787 E(VDW )=429.365 E(ELEC)=-16835.233 | | E(HARM)=0.000 E(CDIH)=18.155 E(NCS )=0.000 E(NOE )=27.955 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.673 E(kin)=57.822 temperature=4.039 | | Etotal =64.804 grad(E)=0.311 E(BOND)=61.398 E(ANGL)=32.971 | | E(DIHE)=13.724 E(IMPR)=10.454 E(VDW )=21.431 E(ELEC)=40.026 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=4.725 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-2898.437 E(kin)=7136.084 temperature=498.444 | | Etotal =-10034.521 grad(E)=35.977 E(BOND)=2693.213 E(ANGL)=2220.220 | | E(DIHE)=1473.132 E(IMPR)=198.234 E(VDW )=513.208 E(ELEC)=-17180.039 | | E(HARM)=0.000 E(CDIH)=17.572 E(NCS )=0.000 E(NOE )=29.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=527.729 E(kin)=70.982 temperature=4.958 | | Etotal =491.818 grad(E)=0.662 E(BOND)=77.319 E(ANGL)=93.283 | | E(DIHE)=16.490 E(IMPR)=17.839 E(VDW )=279.426 E(ELEC)=621.093 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=5.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2621.070 E(kin)=7192.406 temperature=502.378 | | Etotal =-9813.476 grad(E)=35.685 E(BOND)=2642.864 E(ANGL)=2228.056 | | E(DIHE)=1449.405 E(IMPR)=213.339 E(VDW )=336.597 E(ELEC)=-16751.636 | | E(HARM)=0.000 E(CDIH)=24.692 E(NCS )=0.000 E(NOE )=43.208 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.370 E(kin)=7161.154 temperature=500.195 | | Etotal =-9753.524 grad(E)=36.150 E(BOND)=2686.086 E(ANGL)=2253.185 | | E(DIHE)=1451.514 E(IMPR)=218.099 E(VDW )=364.394 E(ELEC)=-16778.340 | | E(HARM)=0.000 E(CDIH)=20.563 E(NCS )=0.000 E(NOE )=30.976 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.759 E(kin)=52.714 temperature=3.682 | | Etotal =57.727 grad(E)=0.431 E(BOND)=53.993 E(ANGL)=47.043 | | E(DIHE)=8.804 E(IMPR)=9.233 E(VDW )=28.648 E(ELEC)=36.377 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=5.061 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-2876.576 E(kin)=7137.875 temperature=498.569 | | Etotal =-10014.450 grad(E)=35.990 E(BOND)=2692.704 E(ANGL)=2222.574 | | E(DIHE)=1471.588 E(IMPR)=199.653 E(VDW )=502.578 E(ELEC)=-17151.347 | | E(HARM)=0.000 E(CDIH)=17.786 E(NCS )=0.000 E(NOE )=30.014 | | 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 700 steps ----------------------- | E(kin)+E(total)=514.633 E(kin)=70.133 temperature=4.899 | | Etotal =479.669 grad(E)=0.650 E(BOND)=75.913 E(ANGL)=91.161 | | E(DIHE)=17.001 E(IMPR)=18.105 E(VDW )=272.083 E(ELEC)=607.454 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=5.861 | | 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 607779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2572.513 E(kin)=7138.457 temperature=498.610 | | Etotal =-9710.970 grad(E)=35.670 E(BOND)=2712.584 E(ANGL)=2203.011 | | E(DIHE)=1444.343 E(IMPR)=218.218 E(VDW )=381.113 E(ELEC)=-16709.184 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=33.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.149 E(kin)=7150.171 temperature=499.428 | | Etotal =-9752.320 grad(E)=36.094 E(BOND)=2693.769 E(ANGL)=2222.462 | | E(DIHE)=1437.638 E(IMPR)=214.602 E(VDW )=368.112 E(ELEC)=-16736.356 | | E(HARM)=0.000 E(CDIH)=15.814 E(NCS )=0.000 E(NOE )=31.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.424 E(kin)=55.537 temperature=3.879 | | Etotal =62.855 grad(E)=0.449 E(BOND)=45.088 E(ANGL)=53.119 | | E(DIHE)=12.313 E(IMPR)=4.466 E(VDW )=17.382 E(ELEC)=48.487 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2858.280 E(kin)=7138.694 temperature=498.626 | | Etotal =-9996.975 grad(E)=35.997 E(BOND)=2692.775 E(ANGL)=2222.567 | | E(DIHE)=1469.324 E(IMPR)=200.650 E(VDW )=493.614 E(ELEC)=-17123.681 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=30.122 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=501.909 E(kin)=69.324 temperature=4.842 | | Etotal =468.276 grad(E)=0.639 E(BOND)=74.258 E(ANGL)=89.131 | | E(DIHE)=18.751 E(IMPR)=17.921 E(VDW )=265.027 E(ELEC)=596.047 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=5.833 | | 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 609902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2674.419 E(kin)=7075.646 temperature=494.223 | | Etotal =-9750.065 grad(E)=36.236 E(BOND)=2732.417 E(ANGL)=2237.775 | | E(DIHE)=1467.284 E(IMPR)=224.393 E(VDW )=468.100 E(ELEC)=-16921.636 | | E(HARM)=0.000 E(CDIH)=12.403 E(NCS )=0.000 E(NOE )=29.198 | | 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)=-2601.514 E(kin)=7171.577 temperature=500.923 | | Etotal =-9773.091 grad(E)=36.128 E(BOND)=2680.182 E(ANGL)=2206.583 | | E(DIHE)=1458.820 E(IMPR)=212.022 E(VDW )=429.028 E(ELEC)=-16805.015 | | E(HARM)=0.000 E(CDIH)=17.298 E(NCS )=0.000 E(NOE )=27.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.731 E(kin)=65.139 temperature=4.550 | | Etotal =83.188 grad(E)=0.566 E(BOND)=48.769 E(ANGL)=48.413 | | E(DIHE)=8.998 E(IMPR)=7.370 E(VDW )=17.001 E(ELEC)=68.416 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2842.233 E(kin)=7140.749 temperature=498.770 | | Etotal =-9982.982 grad(E)=36.005 E(BOND)=2691.988 E(ANGL)=2221.568 | | E(DIHE)=1468.668 E(IMPR)=201.361 E(VDW )=489.577 E(ELEC)=-17103.764 | | E(HARM)=0.000 E(CDIH)=17.632 E(NCS )=0.000 E(NOE )=29.989 | | 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 800 steps ----------------------- | E(kin)+E(total)=490.088 E(kin)=69.527 temperature=4.856 | | Etotal =457.107 grad(E)=0.635 E(BOND)=72.990 E(ANGL)=87.231 | | E(DIHE)=18.470 E(IMPR)=17.665 E(VDW )=257.122 E(ELEC)=582.504 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=5.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2560.555 E(kin)=7181.975 temperature=501.650 | | Etotal =-9742.530 grad(E)=36.139 E(BOND)=2638.450 E(ANGL)=2253.066 | | E(DIHE)=1475.395 E(IMPR)=220.320 E(VDW )=582.951 E(ELEC)=-16959.523 | | E(HARM)=0.000 E(CDIH)=24.078 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2540.354 E(kin)=7146.533 temperature=499.174 | | Etotal =-9686.887 grad(E)=36.228 E(BOND)=2693.413 E(ANGL)=2241.018 | | E(DIHE)=1472.942 E(IMPR)=223.729 E(VDW )=475.021 E(ELEC)=-16845.219 | | E(HARM)=0.000 E(CDIH)=16.985 E(NCS )=0.000 E(NOE )=35.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.592 E(kin)=51.698 temperature=3.611 | | Etotal =49.417 grad(E)=0.348 E(BOND)=37.574 E(ANGL)=41.338 | | E(DIHE)=8.296 E(IMPR)=7.576 E(VDW )=54.827 E(ELEC)=68.718 | | E(HARM)=0.000 E(CDIH)=4.517 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 850 steps ----------------------------- | E(kin)+E(total)=-2824.475 E(kin)=7141.090 temperature=498.794 | | Etotal =-9965.565 grad(E)=36.018 E(BOND)=2692.072 E(ANGL)=2222.712 | | E(DIHE)=1468.919 E(IMPR)=202.676 E(VDW )=488.721 E(ELEC)=-17088.555 | | E(HARM)=0.000 E(CDIH)=17.594 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 850 steps ----------------------- | E(kin)+E(total)=480.837 E(kin)=68.620 temperature=4.793 | | Etotal =449.058 grad(E)=0.624 E(BOND)=71.395 E(ANGL)=85.341 | | E(DIHE)=18.059 E(IMPR)=18.022 E(VDW )=249.822 E(ELEC)=568.621 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=5.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2655.944 E(kin)=7140.010 temperature=498.718 | | Etotal =-9795.955 grad(E)=36.416 E(BOND)=2643.769 E(ANGL)=2245.879 | | E(DIHE)=1451.211 E(IMPR)=216.957 E(VDW )=458.380 E(ELEC)=-16857.078 | | E(HARM)=0.000 E(CDIH)=17.749 E(NCS )=0.000 E(NOE )=27.176 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2662.267 E(kin)=7171.250 temperature=500.900 | | Etotal =-9833.517 grad(E)=36.064 E(BOND)=2673.319 E(ANGL)=2211.534 | | E(DIHE)=1460.137 E(IMPR)=224.172 E(VDW )=485.579 E(ELEC)=-16926.208 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=21.476 | | 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)=42.058 E(kin)=62.438 temperature=4.361 | | Etotal =66.129 grad(E)=0.523 E(BOND)=48.585 E(ANGL)=39.460 | | E(DIHE)=11.813 E(IMPR)=6.104 E(VDW )=29.634 E(ELEC)=70.354 | | E(HARM)=0.000 E(CDIH)=4.503 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2815.463 E(kin)=7142.765 temperature=498.911 | | Etotal =-9958.229 grad(E)=36.020 E(BOND)=2691.030 E(ANGL)=2222.091 | | E(DIHE)=1468.431 E(IMPR)=203.871 E(VDW )=488.546 E(ELEC)=-17079.536 | | E(HARM)=0.000 E(CDIH)=17.532 E(NCS )=0.000 E(NOE )=29.807 | | 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 900 steps ----------------------- | E(kin)+E(total)=468.869 E(kin)=68.640 temperature=4.794 | | Etotal =437.731 grad(E)=0.619 E(BOND)=70.453 E(ANGL)=83.496 | | E(DIHE)=17.883 E(IMPR)=18.250 E(VDW )=242.885 E(ELEC)=554.098 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=5.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2680.832 E(kin)=7251.213 temperature=506.486 | | Etotal =-9932.045 grad(E)=36.207 E(BOND)=2609.474 E(ANGL)=2151.504 | | E(DIHE)=1472.883 E(IMPR)=215.239 E(VDW )=415.038 E(ELEC)=-16846.567 | | E(HARM)=0.000 E(CDIH)=21.167 E(NCS )=0.000 E(NOE )=29.216 | | 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)=-2637.795 E(kin)=7164.161 temperature=500.405 | | Etotal =-9801.956 grad(E)=36.104 E(BOND)=2666.636 E(ANGL)=2215.083 | | E(DIHE)=1466.272 E(IMPR)=221.559 E(VDW )=445.446 E(ELEC)=-16862.999 | | E(HARM)=0.000 E(CDIH)=16.726 E(NCS )=0.000 E(NOE )=29.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.316 E(kin)=51.524 temperature=3.599 | | Etotal =60.959 grad(E)=0.297 E(BOND)=48.226 E(ANGL)=40.005 | | E(DIHE)=9.866 E(IMPR)=9.890 E(VDW )=37.251 E(ELEC)=29.345 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=3.284 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2806.112 E(kin)=7143.891 temperature=498.989 | | Etotal =-9950.004 grad(E)=36.025 E(BOND)=2689.746 E(ANGL)=2221.722 | | E(DIHE)=1468.318 E(IMPR)=204.802 E(VDW )=486.278 E(ELEC)=-17068.139 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=29.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=458.134 E(kin)=68.015 temperature=4.751 | | Etotal =427.711 grad(E)=0.607 E(BOND)=69.674 E(ANGL)=81.801 | | E(DIHE)=17.560 E(IMPR)=18.338 E(VDW )=236.757 E(ELEC)=541.525 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=5.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2535.204 E(kin)=7201.959 temperature=503.045 | | Etotal =-9737.163 grad(E)=36.602 E(BOND)=2665.419 E(ANGL)=2228.159 | | E(DIHE)=1452.531 E(IMPR)=222.154 E(VDW )=369.449 E(ELEC)=-16715.412 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=26.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2625.703 E(kin)=7140.071 temperature=498.723 | | Etotal =-9765.775 grad(E)=36.087 E(BOND)=2665.921 E(ANGL)=2224.997 | | E(DIHE)=1459.810 E(IMPR)=226.807 E(VDW )=352.275 E(ELEC)=-16736.800 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=25.654 | | 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)=73.044 E(kin)=69.059 temperature=4.824 | | Etotal =94.924 grad(E)=0.354 E(BOND)=56.788 E(ANGL)=51.087 | | E(DIHE)=9.593 E(IMPR)=12.960 E(VDW )=29.834 E(ELEC)=75.705 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=4.620 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2797.092 E(kin)=7143.700 temperature=498.976 | | Etotal =-9940.792 grad(E)=36.028 E(BOND)=2688.555 E(ANGL)=2221.886 | | E(DIHE)=1467.892 E(IMPR)=205.902 E(VDW )=479.578 E(ELEC)=-17051.572 | | E(HARM)=0.000 E(CDIH)=17.393 E(NCS )=0.000 E(NOE )=29.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=448.559 E(kin)=68.072 temperature=4.755 | | Etotal =419.348 grad(E)=0.597 E(BOND)=69.282 E(ANGL)=80.547 | | E(DIHE)=17.348 E(IMPR)=18.731 E(VDW )=232.699 E(ELEC)=532.999 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=5.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2661.722 E(kin)=7198.293 temperature=502.789 | | Etotal =-9860.015 grad(E)=35.834 E(BOND)=2620.912 E(ANGL)=2164.913 | | E(DIHE)=1460.498 E(IMPR)=231.699 E(VDW )=473.627 E(ELEC)=-16855.305 | | E(HARM)=0.000 E(CDIH)=16.608 E(NCS )=0.000 E(NOE )=27.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2630.515 E(kin)=7172.153 temperature=500.963 | | Etotal =-9802.668 grad(E)=36.061 E(BOND)=2668.659 E(ANGL)=2193.020 | | E(DIHE)=1463.859 E(IMPR)=221.094 E(VDW )=429.499 E(ELEC)=-16827.889 | | E(HARM)=0.000 E(CDIH)=17.063 E(NCS )=0.000 E(NOE )=32.027 | | 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)=22.459 E(kin)=45.371 temperature=3.169 | | Etotal =41.569 grad(E)=0.243 E(BOND)=33.704 E(ANGL)=36.272 | | E(DIHE)=8.489 E(IMPR)=7.531 E(VDW )=53.442 E(ELEC)=46.228 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=6.990 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2789.160 E(kin)=7145.055 temperature=499.071 | | Etotal =-9934.215 grad(E)=36.030 E(BOND)=2687.607 E(ANGL)=2220.511 | | E(DIHE)=1467.700 E(IMPR)=206.625 E(VDW )=477.193 E(ELEC)=-17040.921 | | E(HARM)=0.000 E(CDIH)=17.377 E(NCS )=0.000 E(NOE )=29.692 | | 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 1050 steps ----------------------- | E(kin)+E(total)=439.212 E(kin)=67.438 temperature=4.710 | | Etotal =410.398 grad(E)=0.585 E(BOND)=68.143 E(ANGL)=79.242 | | E(DIHE)=17.053 E(IMPR)=18.636 E(VDW )=227.640 E(ELEC)=522.428 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2698.928 E(kin)=7120.049 temperature=497.324 | | Etotal =-9818.977 grad(E)=36.188 E(BOND)=2670.524 E(ANGL)=2176.871 | | E(DIHE)=1447.944 E(IMPR)=217.957 E(VDW )=455.858 E(ELEC)=-16821.973 | | E(HARM)=0.000 E(CDIH)=11.262 E(NCS )=0.000 E(NOE )=22.579 | | 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)=-2662.532 E(kin)=7162.379 temperature=500.281 | | Etotal =-9824.911 grad(E)=36.003 E(BOND)=2655.882 E(ANGL)=2203.204 | | E(DIHE)=1461.501 E(IMPR)=228.186 E(VDW )=461.852 E(ELEC)=-16875.765 | | E(HARM)=0.000 E(CDIH)=17.273 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 50 steps ----------------------- | E(kin)+E(total)=11.974 E(kin)=44.620 temperature=3.117 | | Etotal =44.645 grad(E)=0.204 E(BOND)=49.683 E(ANGL)=30.307 | | E(DIHE)=7.020 E(IMPR)=7.167 E(VDW )=16.216 E(ELEC)=34.510 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=3.472 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2783.404 E(kin)=7145.843 temperature=499.126 | | Etotal =-9929.247 grad(E)=36.028 E(BOND)=2686.165 E(ANGL)=2219.725 | | E(DIHE)=1467.418 E(IMPR)=207.605 E(VDW )=476.496 E(ELEC)=-17033.414 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=29.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=429.931 E(kin)=66.669 temperature=4.657 | | Etotal =401.721 grad(E)=0.573 E(BOND)=67.737 E(ANGL)=77.773 | | E(DIHE)=16.778 E(IMPR)=18.816 E(VDW )=222.456 E(ELEC)=511.627 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=6.030 | | 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 615521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2721.661 E(kin)=7157.253 temperature=499.923 | | Etotal =-9878.914 grad(E)=35.285 E(BOND)=2632.557 E(ANGL)=2247.817 | | E(DIHE)=1476.238 E(IMPR)=224.182 E(VDW )=392.642 E(ELEC)=-16890.441 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=21.122 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2717.817 E(kin)=7159.391 temperature=500.072 | | Etotal =-9877.208 grad(E)=35.877 E(BOND)=2641.230 E(ANGL)=2205.930 | | E(DIHE)=1466.934 E(IMPR)=217.173 E(VDW )=421.271 E(ELEC)=-16875.210 | | E(HARM)=0.000 E(CDIH)=15.110 E(NCS )=0.000 E(NOE )=30.355 | | 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)=24.169 E(kin)=56.806 temperature=3.968 | | Etotal =58.013 grad(E)=0.306 E(BOND)=53.249 E(ANGL)=36.966 | | E(DIHE)=9.845 E(IMPR)=8.450 E(VDW )=15.936 E(ELEC)=33.148 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=3.692 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2780.552 E(kin)=7146.432 temperature=499.167 | | Etotal =-9926.984 grad(E)=36.022 E(BOND)=2684.212 E(ANGL)=2219.125 | | E(DIHE)=1467.397 E(IMPR)=208.021 E(VDW )=474.095 E(ELEC)=-17026.535 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=29.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=420.723 E(kin)=66.328 temperature=4.633 | | Etotal =393.220 grad(E)=0.565 E(BOND)=67.794 E(ANGL)=76.504 | | E(DIHE)=16.537 E(IMPR)=18.589 E(VDW )=217.883 E(ELEC)=501.468 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=5.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2692.119 E(kin)=7202.666 temperature=503.095 | | Etotal =-9894.785 grad(E)=35.430 E(BOND)=2647.723 E(ANGL)=2176.700 | | E(DIHE)=1476.709 E(IMPR)=218.024 E(VDW )=391.410 E(ELEC)=-16851.648 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=26.332 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2695.917 E(kin)=7156.147 temperature=499.846 | | Etotal =-9852.064 grad(E)=35.901 E(BOND)=2638.684 E(ANGL)=2216.827 | | E(DIHE)=1473.483 E(IMPR)=218.495 E(VDW )=384.805 E(ELEC)=-16825.773 | | E(HARM)=0.000 E(CDIH)=15.230 E(NCS )=0.000 E(NOE )=26.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.201 E(kin)=44.982 temperature=3.142 | | Etotal =49.877 grad(E)=0.300 E(BOND)=39.056 E(ANGL)=40.740 | | E(DIHE)=10.996 E(IMPR)=10.156 E(VDW )=23.919 E(ELEC)=36.424 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=2.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2777.026 E(kin)=7146.837 temperature=499.195 | | Etotal =-9923.862 grad(E)=36.017 E(BOND)=2682.315 E(ANGL)=2219.029 | | E(DIHE)=1467.651 E(IMPR)=208.458 E(VDW )=470.374 E(ELEC)=-17018.170 | | E(HARM)=0.000 E(CDIH)=17.189 E(NCS )=0.000 E(NOE )=29.292 | | 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 1200 steps ----------------------- | E(kin)+E(total)=412.244 E(kin)=65.606 temperature=4.582 | | Etotal =385.366 grad(E)=0.557 E(BOND)=67.460 E(ANGL)=75.355 | | E(DIHE)=16.389 E(IMPR)=18.435 E(VDW )=214.096 E(ELEC)=492.602 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2629.400 E(kin)=7206.383 temperature=503.354 | | Etotal =-9835.783 grad(E)=35.892 E(BOND)=2605.816 E(ANGL)=2249.386 | | E(DIHE)=1461.089 E(IMPR)=224.692 E(VDW )=368.014 E(ELEC)=-16800.221 | | E(HARM)=0.000 E(CDIH)=18.617 E(NCS )=0.000 E(NOE )=36.823 | | 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)=-2658.554 E(kin)=7152.895 temperature=499.618 | | Etotal =-9811.449 grad(E)=35.941 E(BOND)=2644.520 E(ANGL)=2235.754 | | E(DIHE)=1467.015 E(IMPR)=222.178 E(VDW )=407.078 E(ELEC)=-16835.803 | | E(HARM)=0.000 E(CDIH)=18.133 E(NCS )=0.000 E(NOE )=29.676 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.106 E(kin)=53.843 temperature=3.761 | | Etotal =57.717 grad(E)=0.416 E(BOND)=45.100 E(ANGL)=40.151 | | E(DIHE)=7.335 E(IMPR)=3.931 E(VDW )=19.686 E(ELEC)=34.099 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=4.466 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2772.287 E(kin)=7147.079 temperature=499.212 | | Etotal =-9919.366 grad(E)=36.014 E(BOND)=2680.803 E(ANGL)=2219.698 | | E(DIHE)=1467.625 E(IMPR)=209.007 E(VDW )=467.842 E(ELEC)=-17010.876 | | E(HARM)=0.000 E(CDIH)=17.227 E(NCS )=0.000 E(NOE )=29.308 | | 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 1250 steps ----------------------- | E(kin)+E(total)=404.608 E(kin)=65.187 temperature=4.553 | | Etotal =378.398 grad(E)=0.552 E(BOND)=67.120 E(ANGL)=74.341 | | E(DIHE)=16.125 E(IMPR)=18.278 E(VDW )=210.174 E(ELEC)=484.019 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=5.838 | | 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 616698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2716.425 E(kin)=7043.580 temperature=491.983 | | Etotal =-9760.004 grad(E)=36.131 E(BOND)=2662.732 E(ANGL)=2305.280 | | E(DIHE)=1462.283 E(IMPR)=207.134 E(VDW )=360.276 E(ELEC)=-16793.937 | | E(HARM)=0.000 E(CDIH)=10.658 E(NCS )=0.000 E(NOE )=25.569 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2690.122 E(kin)=7165.237 temperature=500.480 | | Etotal =-9855.358 grad(E)=35.874 E(BOND)=2627.235 E(ANGL)=2235.880 | | E(DIHE)=1466.757 E(IMPR)=218.261 E(VDW )=343.163 E(ELEC)=-16795.740 | | E(HARM)=0.000 E(CDIH)=17.395 E(NCS )=0.000 E(NOE )=31.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.923 E(kin)=60.326 temperature=4.214 | | Etotal =66.012 grad(E)=0.443 E(BOND)=51.639 E(ANGL)=44.291 | | E(DIHE)=6.165 E(IMPR)=8.805 E(VDW )=13.925 E(ELEC)=32.959 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=6.135 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2769.127 E(kin)=7147.777 temperature=499.261 | | Etotal =-9916.904 grad(E)=36.008 E(BOND)=2678.743 E(ANGL)=2220.321 | | E(DIHE)=1467.592 E(IMPR)=209.362 E(VDW )=463.047 E(ELEC)=-17002.601 | | E(HARM)=0.000 E(CDIH)=17.233 E(NCS )=0.000 E(NOE )=29.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=397.118 E(kin)=65.101 temperature=4.547 | | Etotal =371.480 grad(E)=0.549 E(BOND)=67.383 E(ANGL)=73.479 | | E(DIHE)=15.859 E(IMPR)=18.094 E(VDW )=207.500 E(ELEC)=476.463 | | E(HARM)=0.000 E(CDIH)=4.959 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 617636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2608.553 E(kin)=7123.998 temperature=497.600 | | Etotal =-9732.550 grad(E)=36.613 E(BOND)=2708.888 E(ANGL)=2257.113 | | E(DIHE)=1458.795 E(IMPR)=225.462 E(VDW )=390.441 E(ELEC)=-16812.929 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=25.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2625.827 E(kin)=7150.405 temperature=499.444 | | Etotal =-9776.232 grad(E)=35.931 E(BOND)=2637.038 E(ANGL)=2223.943 | | E(DIHE)=1452.096 E(IMPR)=210.665 E(VDW )=408.492 E(ELEC)=-16753.628 | | E(HARM)=0.000 E(CDIH)=18.342 E(NCS )=0.000 E(NOE )=26.821 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.630 E(kin)=64.336 temperature=4.494 | | Etotal =71.420 grad(E)=0.474 E(BOND)=40.946 E(ANGL)=47.237 | | E(DIHE)=8.665 E(IMPR)=4.506 E(VDW )=31.446 E(ELEC)=35.100 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=3.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2763.819 E(kin)=7147.875 temperature=499.268 | | Etotal =-9911.694 grad(E)=36.006 E(BOND)=2677.198 E(ANGL)=2220.455 | | E(DIHE)=1467.018 E(IMPR)=209.411 E(VDW )=461.026 E(ELEC)=-16993.380 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=29.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=390.715 E(kin)=65.075 temperature=4.545 | | Etotal =365.761 grad(E)=0.547 E(BOND)=67.055 E(ANGL)=72.679 | | E(DIHE)=15.923 E(IMPR)=17.779 E(VDW )=203.972 E(ELEC)=469.963 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=5.822 | | 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 618891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2548.415 E(kin)=7171.356 temperature=500.908 | | Etotal =-9719.770 grad(E)=35.979 E(BOND)=2645.610 E(ANGL)=2203.448 | | E(DIHE)=1475.932 E(IMPR)=227.825 E(VDW )=407.192 E(ELEC)=-16741.438 | | E(HARM)=0.000 E(CDIH)=28.856 E(NCS )=0.000 E(NOE )=32.805 | | 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)=-2621.973 E(kin)=7149.810 temperature=499.403 | | Etotal =-9771.783 grad(E)=35.913 E(BOND)=2634.672 E(ANGL)=2212.647 | | E(DIHE)=1470.745 E(IMPR)=222.079 E(VDW )=405.017 E(ELEC)=-16763.209 | | E(HARM)=0.000 E(CDIH)=17.714 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)=49.251 E(kin)=56.306 temperature=3.933 | | Etotal =76.462 grad(E)=0.382 E(BOND)=42.437 E(ANGL)=52.584 | | E(DIHE)=7.694 E(IMPR)=6.750 E(VDW )=20.700 E(ELEC)=52.466 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=5.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2758.754 E(kin)=7147.944 temperature=499.273 | | Etotal =-9906.697 grad(E)=36.002 E(BOND)=2675.679 E(ANGL)=2220.176 | | E(DIHE)=1467.151 E(IMPR)=209.863 E(VDW )=459.026 E(ELEC)=-16985.160 | | E(HARM)=0.000 E(CDIH)=17.290 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 1400 steps ----------------------- | E(kin)+E(total)=384.689 E(kin)=64.783 temperature=4.525 | | Etotal =360.397 grad(E)=0.542 E(BOND)=66.801 E(ANGL)=72.072 | | E(DIHE)=15.719 E(IMPR)=17.662 E(VDW )=200.604 E(ELEC)=463.573 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=5.804 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2555.841 E(kin)=7208.219 temperature=503.483 | | Etotal =-9764.060 grad(E)=35.827 E(BOND)=2627.212 E(ANGL)=2280.230 | | E(DIHE)=1488.138 E(IMPR)=223.706 E(VDW )=357.737 E(ELEC)=-16767.048 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=15.993 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.689 E(kin)=7160.494 temperature=500.149 | | Etotal =-9754.182 grad(E)=35.908 E(BOND)=2633.224 E(ANGL)=2235.180 | | E(DIHE)=1477.616 E(IMPR)=227.917 E(VDW )=419.528 E(ELEC)=-16789.923 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=25.669 | | 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)=22.181 E(kin)=40.963 temperature=2.861 | | Etotal =43.243 grad(E)=0.257 E(BOND)=33.178 E(ANGL)=39.357 | | E(DIHE)=6.881 E(IMPR)=8.718 E(VDW )=31.319 E(ELEC)=38.875 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=4.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2753.062 E(kin)=7148.376 temperature=499.303 | | Etotal =-9901.438 grad(E)=35.999 E(BOND)=2674.215 E(ANGL)=2220.693 | | E(DIHE)=1467.512 E(IMPR)=210.486 E(VDW )=457.664 E(ELEC)=-16978.427 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=29.153 | | 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 1450 steps ----------------------- | E(kin)+E(total)=379.219 E(kin)=64.150 temperature=4.481 | | Etotal =355.311 grad(E)=0.535 E(BOND)=66.382 E(ANGL)=71.248 | | E(DIHE)=15.615 E(IMPR)=17.739 E(VDW )=197.332 E(ELEC)=456.959 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=5.809 | | 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 619389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2565.653 E(kin)=7171.826 temperature=500.941 | | Etotal =-9737.479 grad(E)=35.674 E(BOND)=2649.879 E(ANGL)=2183.216 | | E(DIHE)=1457.797 E(IMPR)=206.036 E(VDW )=432.990 E(ELEC)=-16725.439 | | E(HARM)=0.000 E(CDIH)=19.942 E(NCS )=0.000 E(NOE )=38.101 | | 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)=-2577.574 E(kin)=7157.849 temperature=499.964 | | Etotal =-9735.423 grad(E)=35.859 E(BOND)=2617.226 E(ANGL)=2247.231 | | E(DIHE)=1483.379 E(IMPR)=224.306 E(VDW )=346.213 E(ELEC)=-16697.262 | | E(HARM)=0.000 E(CDIH)=17.399 E(NCS )=0.000 E(NOE )=26.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.012 E(kin)=51.920 temperature=3.627 | | Etotal =52.525 grad(E)=0.262 E(BOND)=33.256 E(ANGL)=53.097 | | E(DIHE)=13.941 E(IMPR)=8.094 E(VDW )=30.463 E(ELEC)=67.950 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=5.007 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2747.212 E(kin)=7148.692 temperature=499.325 | | Etotal =-9895.904 grad(E)=35.994 E(BOND)=2672.315 E(ANGL)=2221.578 | | E(DIHE)=1468.041 E(IMPR)=210.946 E(VDW )=453.949 E(ELEC)=-16969.055 | | E(HARM)=0.000 E(CDIH)=17.271 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=374.193 E(kin)=63.803 temperature=4.457 | | Etotal =350.739 grad(E)=0.529 E(BOND)=66.341 E(ANGL)=70.878 | | E(DIHE)=15.821 E(IMPR)=17.678 E(VDW )=195.124 E(ELEC)=452.274 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2610.455 E(kin)=7225.867 temperature=504.715 | | Etotal =-9836.322 grad(E)=35.635 E(BOND)=2606.631 E(ANGL)=2199.396 | | E(DIHE)=1450.404 E(IMPR)=203.615 E(VDW )=417.309 E(ELEC)=-16761.934 | | E(HARM)=0.000 E(CDIH)=20.843 E(NCS )=0.000 E(NOE )=27.415 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2559.667 E(kin)=7165.538 temperature=500.501 | | Etotal =-9725.205 grad(E)=35.903 E(BOND)=2636.907 E(ANGL)=2192.599 | | E(DIHE)=1463.466 E(IMPR)=205.497 E(VDW )=374.081 E(ELEC)=-16646.740 | | E(HARM)=0.000 E(CDIH)=18.801 E(NCS )=0.000 E(NOE )=30.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.857 E(kin)=40.972 temperature=2.862 | | Etotal =47.100 grad(E)=0.181 E(BOND)=41.462 E(ANGL)=28.486 | | E(DIHE)=10.457 E(IMPR)=11.007 E(VDW )=29.394 E(ELEC)=46.453 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=4.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2741.162 E(kin)=7149.236 temperature=499.363 | | Etotal =-9890.398 grad(E)=35.991 E(BOND)=2671.173 E(ANGL)=2220.643 | | E(DIHE)=1467.893 E(IMPR)=210.771 E(VDW )=451.373 E(ELEC)=-16958.658 | | E(HARM)=0.000 E(CDIH)=17.320 E(NCS )=0.000 E(NOE )=29.087 | | 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 1550 steps ----------------------- | E(kin)+E(total)=369.614 E(kin)=63.265 temperature=4.419 | | Etotal =346.455 grad(E)=0.521 E(BOND)=65.983 E(ANGL)=70.100 | | E(DIHE)=15.697 E(IMPR)=17.529 E(VDW )=192.541 E(ELEC)=448.627 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=5.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2670.354 E(kin)=7139.303 temperature=498.669 | | Etotal =-9809.657 grad(E)=35.691 E(BOND)=2610.848 E(ANGL)=2303.034 | | E(DIHE)=1463.195 E(IMPR)=213.243 E(VDW )=346.520 E(ELEC)=-16791.248 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=35.390 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2617.022 E(kin)=7164.103 temperature=500.401 | | Etotal =-9781.124 grad(E)=35.840 E(BOND)=2628.583 E(ANGL)=2227.516 | | E(DIHE)=1445.054 E(IMPR)=214.352 E(VDW )=419.687 E(ELEC)=-16760.479 | | E(HARM)=0.000 E(CDIH)=15.559 E(NCS )=0.000 E(NOE )=28.603 | | 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)=39.214 E(kin)=42.670 temperature=2.980 | | Etotal =56.369 grad(E)=0.145 E(BOND)=25.517 E(ANGL)=36.362 | | E(DIHE)=8.793 E(IMPR)=5.954 E(VDW )=23.967 E(ELEC)=49.530 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=3.606 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2737.283 E(kin)=7149.700 temperature=499.395 | | Etotal =-9886.983 grad(E)=35.987 E(BOND)=2669.842 E(ANGL)=2220.858 | | E(DIHE)=1467.180 E(IMPR)=210.882 E(VDW )=450.383 E(ELEC)=-16952.465 | | E(HARM)=0.000 E(CDIH)=17.265 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 1600 steps ----------------------- | E(kin)+E(total)=364.500 E(kin)=62.777 temperature=4.385 | | Etotal =341.673 grad(E)=0.514 E(BOND)=65.521 E(ANGL)=69.305 | | E(DIHE)=16.028 E(IMPR)=17.296 E(VDW )=189.636 E(ELEC)=442.992 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=5.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2563.325 E(kin)=7143.501 temperature=498.962 | | Etotal =-9706.826 grad(E)=35.857 E(BOND)=2645.320 E(ANGL)=2175.611 | | E(DIHE)=1456.058 E(IMPR)=212.526 E(VDW )=355.956 E(ELEC)=-16602.447 | | E(HARM)=0.000 E(CDIH)=22.081 E(NCS )=0.000 E(NOE )=28.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2618.989 E(kin)=7145.706 temperature=499.116 | | Etotal =-9764.694 grad(E)=35.749 E(BOND)=2627.419 E(ANGL)=2229.913 | | E(DIHE)=1459.017 E(IMPR)=224.000 E(VDW )=333.281 E(ELEC)=-16685.535 | | E(HARM)=0.000 E(CDIH)=17.289 E(NCS )=0.000 E(NOE )=29.923 | | 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)=38.998 E(kin)=35.945 temperature=2.511 | | Etotal =51.440 grad(E)=0.154 E(BOND)=37.886 E(ANGL)=39.502 | | E(DIHE)=4.727 E(IMPR)=9.711 E(VDW )=28.389 E(ELEC)=48.210 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=3.693 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2733.698 E(kin)=7149.579 temperature=499.387 | | Etotal =-9883.277 grad(E)=35.979 E(BOND)=2668.557 E(ANGL)=2221.132 | | E(DIHE)=1466.932 E(IMPR)=211.280 E(VDW )=446.834 E(ELEC)=-16944.376 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=29.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=359.571 E(kin)=62.138 temperature=4.340 | | Etotal =337.228 grad(E)=0.509 E(BOND)=65.263 E(ANGL)=68.610 | | E(DIHE)=15.867 E(IMPR)=17.263 E(VDW )=187.882 E(ELEC)=438.702 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=5.674 | | 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 618242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2556.218 E(kin)=7150.807 temperature=499.473 | | Etotal =-9707.025 grad(E)=35.482 E(BOND)=2615.347 E(ANGL)=2222.950 | | E(DIHE)=1448.198 E(IMPR)=227.761 E(VDW )=320.947 E(ELEC)=-16585.460 | | E(HARM)=0.000 E(CDIH)=19.974 E(NCS )=0.000 E(NOE )=23.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2557.260 E(kin)=7156.561 temperature=499.874 | | Etotal =-9713.821 grad(E)=35.780 E(BOND)=2623.236 E(ANGL)=2212.537 | | E(DIHE)=1450.369 E(IMPR)=221.687 E(VDW )=345.693 E(ELEC)=-16613.703 | | E(HARM)=0.000 E(CDIH)=16.001 E(NCS )=0.000 E(NOE )=30.358 | | 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)=14.134 E(kin)=39.085 temperature=2.730 | | Etotal =39.716 grad(E)=0.231 E(BOND)=30.554 E(ANGL)=43.219 | | E(DIHE)=8.198 E(IMPR)=6.089 E(VDW )=12.064 E(ELEC)=27.049 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=10.574 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2728.509 E(kin)=7149.784 temperature=499.401 | | Etotal =-9878.293 grad(E)=35.974 E(BOND)=2667.224 E(ANGL)=2220.879 | | E(DIHE)=1466.445 E(IMPR)=211.586 E(VDW )=443.859 E(ELEC)=-16934.650 | | E(HARM)=0.000 E(CDIH)=17.229 E(NCS )=0.000 E(NOE )=29.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=355.504 E(kin)=61.595 temperature=4.302 | | Etotal =333.533 grad(E)=0.504 E(BOND)=64.962 E(ANGL)=68.014 | | E(DIHE)=15.943 E(IMPR)=17.130 E(VDW )=185.897 E(ELEC)=435.823 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=5.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2495.995 E(kin)=7275.457 temperature=508.179 | | Etotal =-9771.452 grad(E)=35.404 E(BOND)=2561.246 E(ANGL)=2228.333 | | E(DIHE)=1452.352 E(IMPR)=213.858 E(VDW )=431.148 E(ELEC)=-16702.702 | | E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=29.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2526.531 E(kin)=7154.501 temperature=499.731 | | Etotal =-9681.033 grad(E)=35.749 E(BOND)=2609.844 E(ANGL)=2241.600 | | E(DIHE)=1452.686 E(IMPR)=223.939 E(VDW )=392.529 E(ELEC)=-16648.459 | | E(HARM)=0.000 E(CDIH)=16.728 E(NCS )=0.000 E(NOE )=30.100 | | 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)=20.330 E(kin)=44.403 temperature=3.102 | | Etotal =44.032 grad(E)=0.162 E(BOND)=34.317 E(ANGL)=34.174 | | E(DIHE)=14.679 E(IMPR)=8.800 E(VDW )=25.712 E(ELEC)=43.266 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=5.547 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2722.738 E(kin)=7149.919 temperature=499.411 | | Etotal =-9872.657 grad(E)=35.967 E(BOND)=2665.584 E(ANGL)=2221.471 | | E(DIHE)=1466.052 E(IMPR)=211.939 E(VDW )=442.393 E(ELEC)=-16926.473 | | E(HARM)=0.000 E(CDIH)=17.214 E(NCS )=0.000 E(NOE )=29.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=352.017 E(kin)=61.176 temperature=4.273 | | Etotal =330.456 grad(E)=0.499 E(BOND)=64.996 E(ANGL)=67.373 | | E(DIHE)=16.072 E(IMPR)=17.073 E(VDW )=183.473 E(ELEC)=432.252 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=5.873 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2650.704 E(kin)=7174.180 temperature=501.105 | | Etotal =-9824.885 grad(E)=35.421 E(BOND)=2545.728 E(ANGL)=2222.398 | | E(DIHE)=1475.007 E(IMPR)=210.389 E(VDW )=414.787 E(ELEC)=-16730.260 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=21.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2619.529 E(kin)=7174.585 temperature=501.133 | | Etotal =-9794.114 grad(E)=35.635 E(BOND)=2595.317 E(ANGL)=2247.512 | | E(DIHE)=1454.019 E(IMPR)=214.248 E(VDW )=420.120 E(ELEC)=-16770.680 | | E(HARM)=0.000 E(CDIH)=13.873 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 50 steps ----------------------- | E(kin)+E(total)=37.819 E(kin)=48.503 temperature=3.388 | | Etotal =46.764 grad(E)=0.317 E(BOND)=42.183 E(ANGL)=33.010 | | E(DIHE)=7.132 E(IMPR)=5.672 E(VDW )=10.434 E(ELEC)=31.221 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=5.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2719.871 E(kin)=7150.604 temperature=499.458 | | Etotal =-9870.476 grad(E)=35.958 E(BOND)=2663.633 E(ANGL)=2222.195 | | E(DIHE)=1465.718 E(IMPR)=212.003 E(VDW )=441.774 E(ELEC)=-16922.146 | | E(HARM)=0.000 E(CDIH)=17.121 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=347.565 E(kin)=60.994 temperature=4.260 | | Etotal =326.183 grad(E)=0.498 E(BOND)=65.498 E(ANGL)=66.795 | | E(DIHE)=16.014 E(IMPR)=16.865 E(VDW )=180.952 E(ELEC)=427.006 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=5.885 | | 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 617351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2614.582 E(kin)=7086.957 temperature=495.013 | | Etotal =-9701.539 grad(E)=35.953 E(BOND)=2583.165 E(ANGL)=2253.295 | | E(DIHE)=1466.591 E(IMPR)=236.131 E(VDW )=382.324 E(ELEC)=-16672.455 | | E(HARM)=0.000 E(CDIH)=22.700 E(NCS )=0.000 E(NOE )=26.709 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2644.961 E(kin)=7153.219 temperature=499.641 | | Etotal =-9798.180 grad(E)=35.632 E(BOND)=2585.642 E(ANGL)=2219.392 | | E(DIHE)=1459.558 E(IMPR)=220.058 E(VDW )=406.641 E(ELEC)=-16728.564 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=25.508 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.456 E(kin)=46.564 temperature=3.252 | | Etotal =50.871 grad(E)=0.382 E(BOND)=39.265 E(ANGL)=42.952 | | E(DIHE)=8.666 E(IMPR)=8.544 E(VDW )=18.105 E(ELEC)=34.028 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=2.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2717.846 E(kin)=7150.675 temperature=499.463 | | Etotal =-9868.522 grad(E)=35.949 E(BOND)=2661.525 E(ANGL)=2222.119 | | E(DIHE)=1465.551 E(IMPR)=212.221 E(VDW )=440.824 E(ELEC)=-16916.914 | | E(HARM)=0.000 E(CDIH)=17.026 E(NCS )=0.000 E(NOE )=29.126 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=343.058 E(kin)=60.651 temperature=4.236 | | Etotal =322.067 grad(E)=0.498 E(BOND)=66.149 E(ANGL)=66.265 | | E(DIHE)=15.892 E(IMPR)=16.746 E(VDW )=178.606 E(ELEC)=422.402 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=5.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2598.136 E(kin)=7165.601 temperature=500.506 | | Etotal =-9763.737 grad(E)=35.969 E(BOND)=2584.047 E(ANGL)=2232.446 | | E(DIHE)=1473.631 E(IMPR)=224.187 E(VDW )=413.122 E(ELEC)=-16726.807 | | E(HARM)=0.000 E(CDIH)=18.115 E(NCS )=0.000 E(NOE )=17.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.886 E(kin)=7158.854 temperature=500.035 | | Etotal =-9792.740 grad(E)=35.678 E(BOND)=2592.404 E(ANGL)=2211.730 | | E(DIHE)=1468.220 E(IMPR)=222.138 E(VDW )=410.389 E(ELEC)=-16742.136 | | E(HARM)=0.000 E(CDIH)=18.009 E(NCS )=0.000 E(NOE )=26.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.142 E(kin)=45.656 temperature=3.189 | | Etotal =57.254 grad(E)=0.329 E(BOND)=39.541 E(ANGL)=33.957 | | E(DIHE)=6.349 E(IMPR)=6.719 E(VDW )=19.838 E(ELEC)=47.902 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=4.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2715.637 E(kin)=7150.890 temperature=499.478 | | Etotal =-9866.527 grad(E)=35.942 E(BOND)=2659.706 E(ANGL)=2221.846 | | E(DIHE)=1465.622 E(IMPR)=212.482 E(VDW )=440.024 E(ELEC)=-16912.314 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=29.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=338.835 E(kin)=60.318 temperature=4.213 | | Etotal =318.168 grad(E)=0.496 E(BOND)=66.514 E(ANGL)=65.640 | | E(DIHE)=15.721 E(IMPR)=16.636 E(VDW )=176.337 E(ELEC)=417.817 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=5.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2633.265 E(kin)=7104.786 temperature=496.258 | | Etotal =-9738.050 grad(E)=36.072 E(BOND)=2570.170 E(ANGL)=2240.338 | | E(DIHE)=1470.929 E(IMPR)=226.357 E(VDW )=385.149 E(ELEC)=-16686.211 | | E(HARM)=0.000 E(CDIH)=14.901 E(NCS )=0.000 E(NOE )=40.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.819 E(kin)=7160.885 temperature=500.176 | | Etotal =-9776.704 grad(E)=35.756 E(BOND)=2609.609 E(ANGL)=2209.586 | | E(DIHE)=1480.709 E(IMPR)=225.462 E(VDW )=392.012 E(ELEC)=-16738.310 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.965 E(kin)=40.685 temperature=2.842 | | Etotal =41.265 grad(E)=0.175 E(BOND)=37.522 E(ANGL)=39.650 | | E(DIHE)=10.232 E(IMPR)=2.967 E(VDW )=14.981 E(ELEC)=37.596 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=5.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2713.078 E(kin)=7151.147 temperature=499.496 | | Etotal =-9864.224 grad(E)=35.937 E(BOND)=2658.421 E(ANGL)=2221.531 | | E(DIHE)=1466.008 E(IMPR)=212.815 E(VDW )=438.792 E(ELEC)=-16907.853 | | E(HARM)=0.000 E(CDIH)=17.042 E(NCS )=0.000 E(NOE )=29.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=334.848 E(kin)=59.916 temperature=4.185 | | Etotal =314.452 grad(E)=0.491 E(BOND)=66.403 E(ANGL)=65.132 | | E(DIHE)=15.786 E(IMPR)=16.555 E(VDW )=174.243 E(ELEC)=413.385 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2517.306 E(kin)=7152.981 temperature=499.624 | | Etotal =-9670.287 grad(E)=35.810 E(BOND)=2613.483 E(ANGL)=2219.022 | | E(DIHE)=1471.674 E(IMPR)=232.560 E(VDW )=373.494 E(ELEC)=-16620.263 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=23.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2560.196 E(kin)=7145.829 temperature=499.125 | | Etotal =-9706.025 grad(E)=35.750 E(BOND)=2593.221 E(ANGL)=2196.529 | | E(DIHE)=1461.986 E(IMPR)=228.349 E(VDW )=374.405 E(ELEC)=-16610.131 | | E(HARM)=0.000 E(CDIH)=17.436 E(NCS )=0.000 E(NOE )=32.180 | | 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)=50.388 E(kin)=47.161 temperature=3.294 | | Etotal =63.913 grad(E)=0.260 E(BOND)=46.410 E(ANGL)=33.146 | | E(DIHE)=5.235 E(IMPR)=3.754 E(VDW )=19.271 E(ELEC)=41.904 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=4.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2709.256 E(kin)=7151.014 temperature=499.487 | | Etotal =-9860.269 grad(E)=35.933 E(BOND)=2656.791 E(ANGL)=2220.906 | | E(DIHE)=1465.908 E(IMPR)=213.203 E(VDW )=437.183 E(ELEC)=-16900.410 | | E(HARM)=0.000 E(CDIH)=17.051 E(NCS )=0.000 E(NOE )=29.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=331.592 E(kin)=59.636 temperature=4.166 | | Etotal =311.641 grad(E)=0.488 E(BOND)=66.758 E(ANGL)=64.644 | | E(DIHE)=15.622 E(IMPR)=16.537 E(VDW )=172.372 E(ELEC)=410.877 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=5.823 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.03279 -0.06182 -0.01337 ang. mom. [amu A/ps] :-221675.34277-139750.61762-218003.72288 kin. ener. [Kcal/mol] : 1.45651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 617264 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)=-72.293 E(kin)=7173.398 temperature=501.050 | | Etotal =-7245.691 grad(E)=46.799 E(BOND)=3910.042 E(ANGL)=2272.919 | | E(DIHE)=2452.791 E(IMPR)=325.584 E(VDW )=373.494 E(ELEC)=-16620.263 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=23.807 | | 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 617070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1476.147 E(kin)=7222.498 temperature=504.480 | | Etotal =-8698.645 grad(E)=40.194 E(BOND)=2782.654 E(ANGL)=2048.191 | | E(DIHE)=2324.377 E(IMPR)=285.713 E(VDW )=421.661 E(ELEC)=-16617.416 | | E(HARM)=0.000 E(CDIH)=20.492 E(NCS )=0.000 E(NOE )=35.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1143.736 E(kin)=7322.282 temperature=511.450 | | Etotal =-8466.019 grad(E)=40.369 E(BOND)=2831.782 E(ANGL)=2138.602 | | E(DIHE)=2352.446 E(IMPR)=301.852 E(VDW )=376.228 E(ELEC)=-16518.457 | | E(HARM)=0.000 E(CDIH)=19.374 E(NCS )=0.000 E(NOE )=32.153 | | 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)=315.063 E(kin)=249.855 temperature=17.452 | | Etotal =218.082 grad(E)=1.494 E(BOND)=148.260 E(ANGL)=86.899 | | E(DIHE)=28.263 E(IMPR)=13.044 E(VDW )=28.713 E(ELEC)=78.943 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=5.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1615.773 E(kin)=7194.617 temperature=502.533 | | Etotal =-8810.389 grad(E)=39.421 E(BOND)=2671.295 E(ANGL)=2133.079 | | E(DIHE)=2299.520 E(IMPR)=272.515 E(VDW )=388.680 E(ELEC)=-16629.859 | | E(HARM)=0.000 E(CDIH)=20.091 E(NCS )=0.000 E(NOE )=34.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1549.703 E(kin)=7174.417 temperature=501.122 | | Etotal =-8724.120 grad(E)=39.746 E(BOND)=2752.726 E(ANGL)=2120.862 | | E(DIHE)=2310.300 E(IMPR)=268.513 E(VDW )=387.294 E(ELEC)=-16613.719 | | E(HARM)=0.000 E(CDIH)=20.357 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)=30.408 E(kin)=56.061 temperature=3.916 | | Etotal =62.278 grad(E)=0.265 E(BOND)=48.061 E(ANGL)=47.350 | | E(DIHE)=12.219 E(IMPR)=10.877 E(VDW )=25.823 E(ELEC)=36.329 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=4.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1346.720 E(kin)=7248.350 temperature=506.286 | | Etotal =-8595.069 grad(E)=40.057 E(BOND)=2792.254 E(ANGL)=2129.732 | | E(DIHE)=2331.373 E(IMPR)=285.183 E(VDW )=381.761 E(ELEC)=-16566.088 | | E(HARM)=0.000 E(CDIH)=19.865 E(NCS )=0.000 E(NOE )=30.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=302.154 E(kin)=195.579 temperature=13.661 | | Etotal =205.847 grad(E)=1.117 E(BOND)=117.081 E(ANGL)=70.537 | | E(DIHE)=30.300 E(IMPR)=20.545 E(VDW )=27.861 E(ELEC)=77.747 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=5.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1533.594 E(kin)=7119.636 temperature=497.295 | | Etotal =-8653.230 grad(E)=40.057 E(BOND)=2684.417 E(ANGL)=2142.570 | | E(DIHE)=2296.453 E(IMPR)=271.659 E(VDW )=410.215 E(ELEC)=-16523.114 | | E(HARM)=0.000 E(CDIH)=26.776 E(NCS )=0.000 E(NOE )=37.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1589.763 E(kin)=7147.865 temperature=499.267 | | Etotal =-8737.628 grad(E)=39.578 E(BOND)=2723.508 E(ANGL)=2131.061 | | E(DIHE)=2288.948 E(IMPR)=273.724 E(VDW )=364.742 E(ELEC)=-16575.859 | | E(HARM)=0.000 E(CDIH)=23.027 E(NCS )=0.000 E(NOE )=33.222 | | 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)=19.180 E(kin)=54.898 temperature=3.835 | | Etotal =62.085 grad(E)=0.465 E(BOND)=53.005 E(ANGL)=38.835 | | E(DIHE)=13.436 E(IMPR)=7.957 E(VDW )=26.457 E(ELEC)=41.720 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=4.164 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1427.734 E(kin)=7214.855 temperature=503.946 | | Etotal =-8642.589 grad(E)=39.897 E(BOND)=2769.339 E(ANGL)=2130.175 | | E(DIHE)=2317.231 E(IMPR)=281.363 E(VDW )=376.088 E(ELEC)=-16569.345 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=31.641 | | E(COUP)=0.000 E(CARB)=0.000 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)=272.239 E(kin)=169.556 temperature=11.843 | | Etotal =184.526 grad(E)=0.977 E(BOND)=105.477 E(ANGL)=61.807 | | E(DIHE)=32.745 E(IMPR)=18.212 E(VDW )=28.552 E(ELEC)=68.053 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1515.821 E(kin)=7197.681 temperature=502.747 | | Etotal =-8713.502 grad(E)=39.450 E(BOND)=2651.955 E(ANGL)=2133.340 | | E(DIHE)=2308.096 E(IMPR)=253.838 E(VDW )=312.976 E(ELEC)=-16413.947 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=24.801 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1531.323 E(kin)=7158.159 temperature=499.986 | | Etotal =-8689.482 grad(E)=39.571 E(BOND)=2722.120 E(ANGL)=2137.099 | | E(DIHE)=2312.068 E(IMPR)=263.520 E(VDW )=358.917 E(ELEC)=-16533.847 | | E(HARM)=0.000 E(CDIH)=18.612 E(NCS )=0.000 E(NOE )=32.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.691 E(kin)=59.799 temperature=4.177 | | Etotal =63.674 grad(E)=0.462 E(BOND)=44.084 E(ANGL)=54.452 | | E(DIHE)=13.948 E(IMPR)=5.334 E(VDW )=29.254 E(ELEC)=42.727 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=4.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1453.631 E(kin)=7200.681 temperature=502.956 | | Etotal =-8654.312 grad(E)=39.816 E(BOND)=2757.534 E(ANGL)=2131.906 | | E(DIHE)=2315.941 E(IMPR)=276.902 E(VDW )=371.795 E(ELEC)=-16560.471 | | E(HARM)=0.000 E(CDIH)=20.342 E(NCS )=0.000 E(NOE )=31.738 | | 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 200 steps ----------------------- | E(kin)+E(total)=240.196 E(kin)=151.851 temperature=10.607 | | Etotal =164.205 grad(E)=0.889 E(BOND)=96.166 E(ANGL)=60.127 | | E(DIHE)=29.288 E(IMPR)=17.764 E(VDW )=29.675 E(ELEC)=64.545 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=4.879 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.01777 -0.03610 -0.03535 ang. mom. [amu A/ps] :-134970.80700 153109.32669 122703.71493 kin. ener. [Kcal/mol] : 0.82336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-1778.542 E(kin)=6837.673 temperature=477.601 | | Etotal =-8616.215 grad(E)=38.699 E(BOND)=2588.992 E(ANGL)=2192.056 | | E(DIHE)=2308.096 E(IMPR)=355.373 E(VDW )=312.976 E(ELEC)=-16413.947 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=24.801 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2221.536 E(kin)=6811.779 temperature=475.792 | | Etotal =-9033.315 grad(E)=36.369 E(BOND)=2362.677 E(ANGL)=1992.871 | | E(DIHE)=2288.427 E(IMPR)=318.021 E(VDW )=413.394 E(ELEC)=-16456.314 | | E(HARM)=0.000 E(CDIH)=16.387 E(NCS )=0.000 E(NOE )=31.220 | | 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)=-2153.259 E(kin)=6850.778 temperature=478.516 | | Etotal =-9004.037 grad(E)=36.723 E(BOND)=2413.494 E(ANGL)=2012.198 | | E(DIHE)=2296.905 E(IMPR)=311.825 E(VDW )=364.802 E(ELEC)=-16449.958 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=29.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.701 E(kin)=102.352 temperature=7.149 | | Etotal =77.007 grad(E)=0.527 E(BOND)=53.934 E(ANGL)=59.357 | | E(DIHE)=11.817 E(IMPR)=16.107 E(VDW )=36.956 E(ELEC)=28.007 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=4.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2250.249 E(kin)=6783.578 temperature=473.822 | | Etotal =-9033.827 grad(E)=36.551 E(BOND)=2345.306 E(ANGL)=2047.842 | | E(DIHE)=2277.436 E(IMPR)=303.770 E(VDW )=345.339 E(ELEC)=-16396.819 | | E(HARM)=0.000 E(CDIH)=18.633 E(NCS )=0.000 E(NOE )=24.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.348 E(kin)=6804.339 temperature=475.272 | | Etotal =-9044.687 grad(E)=36.519 E(BOND)=2390.346 E(ANGL)=1980.097 | | E(DIHE)=2288.693 E(IMPR)=308.006 E(VDW )=361.603 E(ELEC)=-16422.418 | | E(HARM)=0.000 E(CDIH)=17.209 E(NCS )=0.000 E(NOE )=31.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.218 E(kin)=28.683 temperature=2.003 | | Etotal =30.147 grad(E)=0.198 E(BOND)=36.837 E(ANGL)=25.275 | | E(DIHE)=7.421 E(IMPR)=12.198 E(VDW )=34.951 E(ELEC)=56.340 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2196.803 E(kin)=6827.559 temperature=476.894 | | Etotal =-9024.362 grad(E)=36.621 E(BOND)=2401.920 E(ANGL)=1996.148 | | E(DIHE)=2292.799 E(IMPR)=309.915 E(VDW )=363.202 E(ELEC)=-16436.188 | | E(HARM)=0.000 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=30.487 | | 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 100 steps ----------------------- | E(kin)+E(total)=89.523 E(kin)=78.667 temperature=5.495 | | Etotal =61.908 grad(E)=0.411 E(BOND)=47.611 E(ANGL)=48.360 | | E(DIHE)=10.687 E(IMPR)=14.414 E(VDW )=36.003 E(ELEC)=46.571 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2291.204 E(kin)=6801.638 temperature=475.084 | | Etotal =-9092.842 grad(E)=36.710 E(BOND)=2409.348 E(ANGL)=2008.319 | | E(DIHE)=2302.465 E(IMPR)=292.196 E(VDW )=360.971 E(ELEC)=-16518.429 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=39.453 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2225.336 E(kin)=6807.254 temperature=475.476 | | Etotal =-9032.591 grad(E)=36.461 E(BOND)=2389.336 E(ANGL)=2009.059 | | E(DIHE)=2291.925 E(IMPR)=296.904 E(VDW )=368.495 E(ELEC)=-16440.192 | | E(HARM)=0.000 E(CDIH)=16.438 E(NCS )=0.000 E(NOE )=35.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.384 E(kin)=45.372 temperature=3.169 | | Etotal =54.261 grad(E)=0.217 E(BOND)=49.141 E(ANGL)=30.070 | | E(DIHE)=10.821 E(IMPR)=7.690 E(VDW )=26.037 E(ELEC)=44.830 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=3.777 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2206.314 E(kin)=6820.791 temperature=476.421 | | Etotal =-9027.105 grad(E)=36.567 E(BOND)=2397.725 E(ANGL)=2000.451 | | E(DIHE)=2292.508 E(IMPR)=305.578 E(VDW )=364.966 E(ELEC)=-16437.523 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=32.140 | | 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 150 steps ----------------------- | E(kin)+E(total)=75.644 E(kin)=70.025 temperature=4.891 | | Etotal =59.595 grad(E)=0.366 E(BOND)=48.491 E(ANGL)=43.561 | | E(DIHE)=10.740 E(IMPR)=13.994 E(VDW )=33.111 E(ELEC)=46.037 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=4.864 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2292.329 E(kin)=6743.106 temperature=470.995 | | Etotal =-9035.435 grad(E)=36.277 E(BOND)=2395.774 E(ANGL)=1979.578 | | E(DIHE)=2321.824 E(IMPR)=317.353 E(VDW )=391.250 E(ELEC)=-16496.886 | | E(HARM)=0.000 E(CDIH)=19.092 E(NCS )=0.000 E(NOE )=36.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2314.442 E(kin)=6797.456 temperature=474.792 | | Etotal =-9111.898 grad(E)=36.306 E(BOND)=2387.793 E(ANGL)=2003.273 | | E(DIHE)=2301.602 E(IMPR)=315.538 E(VDW )=357.688 E(ELEC)=-16525.935 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=32.661 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.234 E(kin)=38.440 temperature=2.685 | | Etotal =43.344 grad(E)=0.265 E(BOND)=32.448 E(ANGL)=24.969 | | E(DIHE)=7.355 E(IMPR)=8.962 E(VDW )=14.957 E(ELEC)=36.964 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=8.213 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2233.346 E(kin)=6814.957 temperature=476.014 | | Etotal =-9048.303 grad(E)=36.502 E(BOND)=2395.242 E(ANGL)=2001.157 | | E(DIHE)=2294.781 E(IMPR)=308.068 E(VDW )=363.147 E(ELEC)=-16459.626 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=32.270 | | 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 200 steps ----------------------- | E(kin)+E(total)=81.093 E(kin)=64.414 temperature=4.499 | | Etotal =66.943 grad(E)=0.362 E(BOND)=45.224 E(ANGL)=39.756 | | E(DIHE)=10.749 E(IMPR)=13.622 E(VDW )=29.801 E(ELEC)=58.282 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=5.887 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.04090 -0.01567 0.00117 ang. mom. [amu A/ps] : -37642.84323 320720.97872 198403.53307 kin. ener. [Kcal/mol] : 0.55100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-2489.091 E(kin)=6411.514 temperature=447.834 | | Etotal =-8900.604 grad(E)=35.798 E(BOND)=2346.169 E(ANGL)=2037.073 | | E(DIHE)=2321.824 E(IMPR)=444.294 E(VDW )=391.250 E(ELEC)=-16496.886 | | E(HARM)=0.000 E(CDIH)=19.092 E(NCS )=0.000 E(NOE )=36.581 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2805.783 E(kin)=6488.304 temperature=453.198 | | Etotal =-9294.087 grad(E)=34.786 E(BOND)=2235.809 E(ANGL)=1894.595 | | E(DIHE)=2311.162 E(IMPR)=323.965 E(VDW )=391.519 E(ELEC)=-16494.491 | | E(HARM)=0.000 E(CDIH)=13.010 E(NCS )=0.000 E(NOE )=30.344 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2702.470 E(kin)=6482.334 temperature=452.781 | | Etotal =-9184.805 grad(E)=34.750 E(BOND)=2275.264 E(ANGL)=1886.447 | | E(DIHE)=2310.446 E(IMPR)=363.905 E(VDW )=400.207 E(ELEC)=-16470.775 | | E(HARM)=0.000 E(CDIH)=16.775 E(NCS )=0.000 E(NOE )=32.926 | | 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)=83.901 E(kin)=48.819 temperature=3.410 | | Etotal =72.088 grad(E)=0.341 E(BOND)=52.383 E(ANGL)=47.038 | | E(DIHE)=8.515 E(IMPR)=21.009 E(VDW )=16.400 E(ELEC)=29.633 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=9.071 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2813.336 E(kin)=6494.367 temperature=453.621 | | Etotal =-9307.703 grad(E)=34.530 E(BOND)=2197.287 E(ANGL)=1842.570 | | E(DIHE)=2290.655 E(IMPR)=297.915 E(VDW )=351.483 E(ELEC)=-16329.862 | | E(HARM)=0.000 E(CDIH)=15.883 E(NCS )=0.000 E(NOE )=26.365 | | 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)=-2864.738 E(kin)=6443.030 temperature=450.035 | | Etotal =-9307.768 grad(E)=34.507 E(BOND)=2251.844 E(ANGL)=1857.962 | | E(DIHE)=2295.781 E(IMPR)=342.353 E(VDW )=388.276 E(ELEC)=-16493.142 | | E(HARM)=0.000 E(CDIH)=18.257 E(NCS )=0.000 E(NOE )=30.902 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.639 E(kin)=51.319 temperature=3.585 | | Etotal =52.965 grad(E)=0.280 E(BOND)=41.315 E(ANGL)=25.621 | | E(DIHE)=8.125 E(IMPR)=22.110 E(VDW )=18.573 E(ELEC)=63.309 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=4.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2783.604 E(kin)=6462.682 temperature=451.408 | | Etotal =-9246.286 grad(E)=34.628 E(BOND)=2263.554 E(ANGL)=1872.205 | | E(DIHE)=2303.114 E(IMPR)=353.129 E(VDW )=394.241 E(ELEC)=-16481.958 | | E(HARM)=0.000 E(CDIH)=17.516 E(NCS )=0.000 E(NOE )=31.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.891 E(kin)=53.802 temperature=3.758 | | Etotal =88.210 grad(E)=0.335 E(BOND)=48.606 E(ANGL)=40.464 | | E(DIHE)=11.092 E(IMPR)=24.109 E(VDW )=18.508 E(ELEC)=50.677 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=7.219 | | 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 615279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2914.934 E(kin)=6429.243 temperature=449.072 | | Etotal =-9344.177 grad(E)=34.757 E(BOND)=2211.989 E(ANGL)=1850.444 | | E(DIHE)=2268.065 E(IMPR)=326.202 E(VDW )=323.187 E(ELEC)=-16383.721 | | E(HARM)=0.000 E(CDIH)=17.556 E(NCS )=0.000 E(NOE )=42.099 | | 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)=-2842.820 E(kin)=6454.205 temperature=450.816 | | Etotal =-9297.026 grad(E)=34.606 E(BOND)=2255.111 E(ANGL)=1834.907 | | E(DIHE)=2280.641 E(IMPR)=319.400 E(VDW )=361.531 E(ELEC)=-16399.798 | | E(HARM)=0.000 E(CDIH)=16.629 E(NCS )=0.000 E(NOE )=34.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.325 E(kin)=42.646 temperature=2.979 | | Etotal =58.788 grad(E)=0.156 E(BOND)=52.247 E(ANGL)=28.301 | | E(DIHE)=11.303 E(IMPR)=15.321 E(VDW )=38.972 E(ELEC)=38.281 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=9.686 | | 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)=-2803.343 E(kin)=6459.856 temperature=451.211 | | Etotal =-9263.199 grad(E)=34.621 E(BOND)=2260.739 E(ANGL)=1859.772 | | E(DIHE)=2295.623 E(IMPR)=341.886 E(VDW )=383.338 E(ELEC)=-16454.571 | | E(HARM)=0.000 E(CDIH)=17.220 E(NCS )=0.000 E(NOE )=32.794 | | 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 150 steps ----------------------- | E(kin)+E(total)=90.359 E(kin)=50.517 temperature=3.529 | | Etotal =83.135 grad(E)=0.288 E(BOND)=50.008 E(ANGL)=40.837 | | E(DIHE)=15.389 E(IMPR)=26.806 E(VDW )=31.184 E(ELEC)=60.833 | | E(HARM)=0.000 E(CDIH)=4.084 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 | ------------------------------------------------------------------------------- NBONDS: found 614647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2844.639 E(kin)=6380.819 temperature=445.690 | | Etotal =-9225.458 grad(E)=35.406 E(BOND)=2202.077 E(ANGL)=1904.040 | | E(DIHE)=2292.248 E(IMPR)=330.777 E(VDW )=299.300 E(ELEC)=-16295.616 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=31.078 | | 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)=-2894.267 E(kin)=6434.091 temperature=449.411 | | Etotal =-9328.357 grad(E)=34.520 E(BOND)=2242.127 E(ANGL)=1847.283 | | E(DIHE)=2282.629 E(IMPR)=335.626 E(VDW )=329.445 E(ELEC)=-16414.400 | | E(HARM)=0.000 E(CDIH)=17.773 E(NCS )=0.000 E(NOE )=31.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.577 E(kin)=54.387 temperature=3.799 | | Etotal =65.635 grad(E)=0.337 E(BOND)=46.117 E(ANGL)=37.486 | | E(DIHE)=8.117 E(IMPR)=7.360 E(VDW )=14.705 E(ELEC)=46.923 | | E(HARM)=0.000 E(CDIH)=4.603 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2826.074 E(kin)=6453.415 temperature=450.761 | | Etotal =-9279.489 grad(E)=34.595 E(BOND)=2256.086 E(ANGL)=1856.650 | | E(DIHE)=2292.374 E(IMPR)=340.321 E(VDW )=369.865 E(ELEC)=-16444.529 | | E(HARM)=0.000 E(CDIH)=17.358 E(NCS )=0.000 E(NOE )=32.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.807 E(kin)=52.706 temperature=3.681 | | Etotal =84.004 grad(E)=0.304 E(BOND)=49.722 E(ANGL)=40.389 | | E(DIHE)=15.025 E(IMPR)=23.660 E(VDW )=36.441 E(ELEC)=60.237 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=7.603 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.00291 0.02520 -0.01968 ang. mom. [amu A/ps] : 77171.79405 -48112.74183 254808.08930 kin. ener. [Kcal/mol] : 0.29587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-2981.339 E(kin)=6098.192 temperature=425.949 | | Etotal =-9079.532 grad(E)=35.043 E(BOND)=2158.531 E(ANGL)=1961.202 | | E(DIHE)=2292.248 E(IMPR)=463.088 E(VDW )=299.300 E(ELEC)=-16295.616 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=31.078 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3575.494 E(kin)=6096.521 temperature=425.832 | | Etotal =-9672.015 grad(E)=33.511 E(BOND)=2040.244 E(ANGL)=1803.973 | | E(DIHE)=2269.957 E(IMPR)=330.507 E(VDW )=451.229 E(ELEC)=-16616.050 | | E(HARM)=0.000 E(CDIH)=14.766 E(NCS )=0.000 E(NOE )=33.360 | | 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)=-3368.351 E(kin)=6156.725 temperature=430.037 | | Etotal =-9525.076 grad(E)=33.304 E(BOND)=2117.806 E(ANGL)=1784.225 | | E(DIHE)=2276.331 E(IMPR)=374.415 E(VDW )=342.239 E(ELEC)=-16465.290 | | E(HARM)=0.000 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=31.143 | | 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)=160.792 E(kin)=63.556 temperature=4.439 | | Etotal =132.674 grad(E)=0.505 E(BOND)=45.052 E(ANGL)=50.692 | | E(DIHE)=10.917 E(IMPR)=42.098 E(VDW )=49.746 E(ELEC)=91.924 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=5.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3579.698 E(kin)=6053.097 temperature=422.799 | | Etotal =-9632.795 grad(E)=32.821 E(BOND)=2059.267 E(ANGL)=1742.844 | | E(DIHE)=2328.291 E(IMPR)=303.974 E(VDW )=378.032 E(ELEC)=-16490.005 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=32.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3627.190 E(kin)=6082.349 temperature=424.842 | | Etotal =-9709.539 grad(E)=32.962 E(BOND)=2090.880 E(ANGL)=1717.169 | | E(DIHE)=2294.316 E(IMPR)=316.397 E(VDW )=392.873 E(ELEC)=-16568.625 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=32.083 | | 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)=18.881 E(kin)=50.580 temperature=3.533 | | Etotal =56.684 grad(E)=0.461 E(BOND)=43.684 E(ANGL)=35.076 | | E(DIHE)=12.886 E(IMPR)=11.350 E(VDW )=22.914 E(ELEC)=53.475 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=4.027 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3497.771 E(kin)=6119.537 temperature=427.440 | | Etotal =-9617.308 grad(E)=33.133 E(BOND)=2104.343 E(ANGL)=1750.697 | | E(DIHE)=2285.323 E(IMPR)=345.406 E(VDW )=367.556 E(ELEC)=-16516.957 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=31.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.785 E(kin)=68.424 temperature=4.779 | | Etotal =137.530 grad(E)=0.513 E(BOND)=46.371 E(ANGL)=54.992 | | E(DIHE)=14.949 E(IMPR)=42.333 E(VDW )=46.269 E(ELEC)=91.238 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=4.598 | | 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 616136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3635.344 E(kin)=6127.560 temperature=428.000 | | Etotal =-9762.904 grad(E)=32.600 E(BOND)=2100.791 E(ANGL)=1684.494 | | E(DIHE)=2307.322 E(IMPR)=321.395 E(VDW )=405.491 E(ELEC)=-16640.802 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=38.249 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3572.004 E(kin)=6093.021 temperature=425.588 | | Etotal =-9665.025 grad(E)=33.004 E(BOND)=2093.781 E(ANGL)=1742.894 | | E(DIHE)=2289.435 E(IMPR)=324.856 E(VDW )=438.006 E(ELEC)=-16605.695 | | E(HARM)=0.000 E(CDIH)=16.495 E(NCS )=0.000 E(NOE )=35.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.419 E(kin)=41.266 temperature=2.882 | | Etotal =64.218 grad(E)=0.238 E(BOND)=40.329 E(ANGL)=27.253 | | E(DIHE)=12.988 E(IMPR)=11.333 E(VDW )=39.760 E(ELEC)=73.804 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=4.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3522.515 E(kin)=6110.698 temperature=426.823 | | Etotal =-9633.213 grad(E)=33.090 E(BOND)=2100.822 E(ANGL)=1748.096 | | E(DIHE)=2286.694 E(IMPR)=338.556 E(VDW )=391.039 E(ELEC)=-16546.537 | | E(HARM)=0.000 E(CDIH)=15.306 E(NCS )=0.000 E(NOE )=32.810 | | E(COUP)=0.000 E(CARB)=0.000 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)=147.909 E(kin)=62.009 temperature=4.331 | | Etotal =120.375 grad(E)=0.445 E(BOND)=44.726 E(ANGL)=47.720 | | E(DIHE)=14.456 E(IMPR)=36.488 E(VDW )=55.291 E(ELEC)=95.473 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=4.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3593.052 E(kin)=6068.510 temperature=423.876 | | Etotal =-9661.562 grad(E)=33.063 E(BOND)=2087.296 E(ANGL)=1684.387 | | E(DIHE)=2292.311 E(IMPR)=356.615 E(VDW )=345.546 E(ELEC)=-16472.407 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=28.704 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3595.116 E(kin)=6079.375 temperature=424.635 | | Etotal =-9674.492 grad(E)=32.894 E(BOND)=2084.530 E(ANGL)=1738.878 | | E(DIHE)=2305.590 E(IMPR)=341.228 E(VDW )=384.880 E(ELEC)=-16577.081 | | E(HARM)=0.000 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=31.690 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.341 E(kin)=35.940 temperature=2.510 | | Etotal =38.903 grad(E)=0.288 E(BOND)=37.958 E(ANGL)=32.991 | | E(DIHE)=9.188 E(IMPR)=11.505 E(VDW )=26.846 E(ELEC)=47.598 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=5.213 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3540.665 E(kin)=6102.867 temperature=426.276 | | Etotal =-9643.533 grad(E)=33.041 E(BOND)=2096.749 E(ANGL)=1745.792 | | E(DIHE)=2291.418 E(IMPR)=339.224 E(VDW )=389.499 E(ELEC)=-16554.173 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=32.530 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.367 E(kin)=58.230 temperature=4.067 | | Etotal =107.543 grad(E)=0.420 E(BOND)=43.707 E(ANGL)=44.676 | | E(DIHE)=15.646 E(IMPR)=32.139 E(VDW )=49.801 E(ELEC)=87.050 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=4.923 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.02230 -0.01945 0.03259 ang. mom. [amu A/ps] : -70092.71975 191257.36485 185364.70269 kin. ener. [Kcal/mol] : 0.55602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-3780.517 E(kin)=5727.844 temperature=400.081 | | Etotal =-9508.362 grad(E)=32.806 E(BOND)=2047.776 E(ANGL)=1734.460 | | E(DIHE)=2292.311 E(IMPR)=499.261 E(VDW )=345.546 E(ELEC)=-16472.407 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=28.704 | | 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 617356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4282.887 E(kin)=5759.731 temperature=402.308 | | Etotal =-10042.618 grad(E)=31.659 E(BOND)=2033.099 E(ANGL)=1585.595 | | E(DIHE)=2262.144 E(IMPR)=340.515 E(VDW )=368.556 E(ELEC)=-16691.005 | | E(HARM)=0.000 E(CDIH)=22.877 E(NCS )=0.000 E(NOE )=35.599 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4076.800 E(kin)=5788.788 temperature=404.338 | | Etotal =-9865.588 grad(E)=32.101 E(BOND)=2007.569 E(ANGL)=1678.018 | | E(DIHE)=2279.235 E(IMPR)=379.348 E(VDW )=339.258 E(ELEC)=-16598.469 | | E(HARM)=0.000 E(CDIH)=17.359 E(NCS )=0.000 E(NOE )=32.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.533 E(kin)=50.266 temperature=3.511 | | Etotal =151.657 grad(E)=0.390 E(BOND)=36.050 E(ANGL)=43.400 | | E(DIHE)=13.283 E(IMPR)=33.018 E(VDW )=15.257 E(ELEC)=67.390 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=4.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4412.267 E(kin)=5823.698 temperature=406.776 | | Etotal =-10235.965 grad(E)=30.791 E(BOND)=1920.031 E(ANGL)=1589.824 | | E(DIHE)=2310.523 E(IMPR)=343.850 E(VDW )=463.869 E(ELEC)=-16915.057 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=34.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4353.451 E(kin)=5742.088 temperature=401.076 | | Etotal =-10095.539 grad(E)=31.660 E(BOND)=1964.816 E(ANGL)=1634.083 | | E(DIHE)=2287.311 E(IMPR)=341.859 E(VDW )=417.061 E(ELEC)=-16796.351 | | E(HARM)=0.000 E(CDIH)=17.499 E(NCS )=0.000 E(NOE )=38.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.335 E(kin)=55.483 temperature=3.875 | | Etotal =64.964 grad(E)=0.502 E(BOND)=40.091 E(ANGL)=34.664 | | E(DIHE)=8.176 E(IMPR)=11.077 E(VDW )=33.927 E(ELEC)=62.462 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=5.216 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4215.126 E(kin)=5765.438 temperature=402.707 | | Etotal =-9980.563 grad(E)=31.881 E(BOND)=1986.193 E(ANGL)=1656.051 | | E(DIHE)=2283.273 E(IMPR)=360.603 E(VDW )=378.160 E(ELEC)=-16697.410 | | E(HARM)=0.000 E(CDIH)=17.429 E(NCS )=0.000 E(NOE )=35.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.920 E(kin)=57.860 temperature=4.041 | | Etotal =163.797 grad(E)=0.501 E(BOND)=43.708 E(ANGL)=45.002 | | E(DIHE)=11.745 E(IMPR)=30.949 E(VDW )=46.960 E(ELEC)=118.367 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=5.841 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4346.634 E(kin)=5738.646 temperature=400.835 | | Etotal =-10085.280 grad(E)=31.582 E(BOND)=1997.246 E(ANGL)=1610.733 | | E(DIHE)=2279.638 E(IMPR)=343.986 E(VDW )=543.981 E(ELEC)=-16913.041 | | E(HARM)=0.000 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=40.542 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4404.631 E(kin)=5719.083 temperature=399.469 | | Etotal =-10123.714 grad(E)=31.603 E(BOND)=1953.493 E(ANGL)=1629.703 | | E(DIHE)=2286.670 E(IMPR)=349.474 E(VDW )=513.533 E(ELEC)=-16911.081 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=40.584 | | 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)=33.622 E(kin)=45.238 temperature=3.160 | | Etotal =57.387 grad(E)=0.312 E(BOND)=39.799 E(ANGL)=31.441 | | E(DIHE)=10.326 E(IMPR)=6.596 E(VDW )=28.924 E(ELEC)=20.471 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=3.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4278.294 E(kin)=5749.986 temperature=401.627 | | Etotal =-10028.280 grad(E)=31.788 E(BOND)=1975.293 E(ANGL)=1647.268 | | E(DIHE)=2284.405 E(IMPR)=356.893 E(VDW )=423.284 E(ELEC)=-16768.634 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=36.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.415 E(kin)=58.237 temperature=4.068 | | Etotal =153.421 grad(E)=0.466 E(BOND)=45.158 E(ANGL)=42.824 | | E(DIHE)=11.405 E(IMPR)=26.088 E(VDW )=76.298 E(ELEC)=140.092 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=5.819 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4326.280 E(kin)=5749.641 temperature=401.603 | | Etotal =-10075.921 grad(E)=31.925 E(BOND)=1959.907 E(ANGL)=1636.749 | | E(DIHE)=2293.124 E(IMPR)=328.472 E(VDW )=416.689 E(ELEC)=-16764.154 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=40.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4371.944 E(kin)=5724.657 temperature=399.858 | | Etotal =-10096.602 grad(E)=31.620 E(BOND)=1954.389 E(ANGL)=1629.787 | | E(DIHE)=2276.140 E(IMPR)=344.865 E(VDW )=445.821 E(ELEC)=-16798.082 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=35.849 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.630 E(kin)=45.195 temperature=3.157 | | Etotal =49.042 grad(E)=0.278 E(BOND)=41.888 E(ANGL)=28.427 | | E(DIHE)=8.337 E(IMPR)=8.151 E(VDW )=61.908 E(ELEC)=87.528 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=5.393 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4301.707 E(kin)=5743.654 temperature=401.185 | | Etotal =-10045.361 grad(E)=31.746 E(BOND)=1970.067 E(ANGL)=1642.898 | | E(DIHE)=2282.339 E(IMPR)=353.886 E(VDW )=428.918 E(ELEC)=-16775.996 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=36.677 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.736 E(kin)=56.343 temperature=3.935 | | Etotal =138.311 grad(E)=0.433 E(BOND)=45.277 E(ANGL)=40.432 | | E(DIHE)=11.302 E(IMPR)=23.541 E(VDW )=73.617 E(ELEC)=129.604 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=5.736 | | E(COUP)=0.000 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] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.03216 0.01283 -0.03102 ang. mom. [amu A/ps] : 58559.45862-154664.73469 -21539.88419 kin. ener. [Kcal/mol] : 0.62029 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-4493.665 E(kin)=5438.673 temperature=379.883 | | Etotal =-9932.338 grad(E)=31.754 E(BOND)=1924.579 E(ANGL)=1684.271 | | E(DIHE)=2293.124 E(IMPR)=459.861 E(VDW )=416.689 E(ELEC)=-16764.154 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=40.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5022.572 E(kin)=5370.947 temperature=375.152 | | Etotal =-10393.519 grad(E)=30.501 E(BOND)=1827.497 E(ANGL)=1584.053 | | E(DIHE)=2271.458 E(IMPR)=334.319 E(VDW )=423.729 E(ELEC)=-16882.898 | | E(HARM)=0.000 E(CDIH)=12.561 E(NCS )=0.000 E(NOE )=35.762 | | 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)=-4855.433 E(kin)=5431.103 temperature=379.354 | | Etotal =-10286.537 grad(E)=30.787 E(BOND)=1864.978 E(ANGL)=1571.120 | | E(DIHE)=2284.716 E(IMPR)=366.698 E(VDW )=398.962 E(ELEC)=-16822.083 | | E(HARM)=0.000 E(CDIH)=15.264 E(NCS )=0.000 E(NOE )=33.807 | | 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)=151.461 E(kin)=60.457 temperature=4.223 | | Etotal =115.972 grad(E)=0.344 E(BOND)=44.065 E(ANGL)=36.960 | | E(DIHE)=8.072 E(IMPR)=36.915 E(VDW )=12.130 E(ELEC)=41.968 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=9.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5094.912 E(kin)=5429.909 temperature=379.271 | | Etotal =-10524.821 grad(E)=30.332 E(BOND)=1871.960 E(ANGL)=1550.331 | | E(DIHE)=2297.385 E(IMPR)=349.548 E(VDW )=394.843 E(ELEC)=-17047.968 | | E(HARM)=0.000 E(CDIH)=21.361 E(NCS )=0.000 E(NOE )=37.718 | | 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)=-5019.087 E(kin)=5380.051 temperature=375.788 | | Etotal =-10399.138 grad(E)=30.583 E(BOND)=1847.739 E(ANGL)=1565.688 | | E(DIHE)=2279.100 E(IMPR)=350.345 E(VDW )=444.240 E(ELEC)=-16939.385 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=37.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.677 E(kin)=48.925 temperature=3.417 | | Etotal =75.962 grad(E)=0.328 E(BOND)=34.525 E(ANGL)=29.422 | | E(DIHE)=10.992 E(IMPR)=8.434 E(VDW )=40.868 E(ELEC)=38.634 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=5.528 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4937.260 E(kin)=5405.577 temperature=377.571 | | Etotal =-10342.837 grad(E)=30.685 E(BOND)=1856.358 E(ANGL)=1568.404 | | E(DIHE)=2281.908 E(IMPR)=358.522 E(VDW )=421.601 E(ELEC)=-16880.734 | | E(HARM)=0.000 E(CDIH)=15.412 E(NCS )=0.000 E(NOE )=35.691 | | 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)=139.833 E(kin)=60.630 temperature=4.235 | | Etotal =113.047 grad(E)=0.351 E(BOND)=40.511 E(ANGL)=33.515 | | E(DIHE)=10.043 E(IMPR)=27.996 E(VDW )=37.699 E(ELEC)=71.182 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=7.996 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5199.695 E(kin)=5333.475 temperature=372.535 | | Etotal =-10533.171 grad(E)=30.417 E(BOND)=1889.591 E(ANGL)=1589.103 | | E(DIHE)=2265.365 E(IMPR)=316.989 E(VDW )=500.424 E(ELEC)=-17160.819 | | E(HARM)=0.000 E(CDIH)=23.831 E(NCS )=0.000 E(NOE )=42.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5167.086 E(kin)=5378.760 temperature=375.698 | | Etotal =-10545.845 grad(E)=30.387 E(BOND)=1843.921 E(ANGL)=1531.918 | | E(DIHE)=2300.618 E(IMPR)=340.398 E(VDW )=478.146 E(ELEC)=-17092.994 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=35.021 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.366 E(kin)=32.298 temperature=2.256 | | Etotal =41.348 grad(E)=0.222 E(BOND)=41.803 E(ANGL)=24.182 | | E(DIHE)=12.653 E(IMPR)=13.025 E(VDW )=40.320 E(ELEC)=42.213 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=4.305 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5013.869 E(kin)=5396.638 temperature=376.947 | | Etotal =-10410.507 grad(E)=30.586 E(BOND)=1852.212 E(ANGL)=1556.242 | | E(DIHE)=2288.145 E(IMPR)=352.481 E(VDW )=440.449 E(ELEC)=-16951.487 | | E(HARM)=0.000 E(CDIH)=15.984 E(NCS )=0.000 E(NOE )=35.467 | | E(COUP)=0.000 E(CARB)=0.000 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)=158.641 E(kin)=54.389 temperature=3.799 | | Etotal =135.085 grad(E)=0.344 E(BOND)=41.364 E(ANGL)=35.208 | | E(DIHE)=14.086 E(IMPR)=25.535 E(VDW )=46.903 E(ELEC)=118.254 | | E(HARM)=0.000 E(CDIH)=3.904 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 618964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5167.130 E(kin)=5254.772 temperature=367.037 | | Etotal =-10421.902 grad(E)=30.914 E(BOND)=1911.018 E(ANGL)=1551.650 | | E(DIHE)=2294.338 E(IMPR)=341.369 E(VDW )=571.379 E(ELEC)=-17140.267 | | E(HARM)=0.000 E(CDIH)=18.143 E(NCS )=0.000 E(NOE )=30.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5177.858 E(kin)=5364.100 temperature=374.674 | | Etotal =-10541.959 grad(E)=30.348 E(BOND)=1835.258 E(ANGL)=1546.864 | | E(DIHE)=2276.639 E(IMPR)=330.394 E(VDW )=526.836 E(ELEC)=-17112.943 | | E(HARM)=0.000 E(CDIH)=18.647 E(NCS )=0.000 E(NOE )=36.347 | | 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)=10.853 E(kin)=32.855 temperature=2.295 | | Etotal =33.956 grad(E)=0.222 E(BOND)=34.758 E(ANGL)=22.325 | | E(DIHE)=9.299 E(IMPR)=11.092 E(VDW )=27.224 E(ELEC)=48.494 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=6.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5054.866 E(kin)=5388.503 temperature=376.378 | | Etotal =-10443.370 grad(E)=30.526 E(BOND)=1847.974 E(ANGL)=1553.898 | | E(DIHE)=2285.268 E(IMPR)=346.959 E(VDW )=462.046 E(ELEC)=-16991.851 | | E(HARM)=0.000 E(CDIH)=16.650 E(NCS )=0.000 E(NOE )=35.687 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.748 E(kin)=51.836 temperature=3.621 | | Etotal =131.203 grad(E)=0.334 E(BOND)=40.486 E(ANGL)=32.723 | | E(DIHE)=13.973 E(IMPR)=24.724 E(VDW )=56.872 E(ELEC)=126.347 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=6.972 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.02739 0.07130 -0.02247 ang. mom. [amu A/ps] :-129400.31810 8633.18198 -11890.22381 kin. ener. [Kcal/mol] : 1.81903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-5233.802 E(kin)=5039.768 temperature=352.020 | | Etotal =-10273.571 grad(E)=30.852 E(BOND)=1877.070 E(ANGL)=1597.381 | | E(DIHE)=2294.338 E(IMPR)=477.917 E(VDW )=571.379 E(ELEC)=-17140.267 | | E(HARM)=0.000 E(CDIH)=18.143 E(NCS )=0.000 E(NOE )=30.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5834.924 E(kin)=4978.631 temperature=347.749 | | Etotal =-10813.554 grad(E)=29.835 E(BOND)=1823.097 E(ANGL)=1459.762 | | E(DIHE)=2274.112 E(IMPR)=330.782 E(VDW )=454.697 E(ELEC)=-17213.362 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=40.827 | | 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)=-5642.656 E(kin)=5083.424 temperature=355.069 | | Etotal =-10726.080 grad(E)=29.797 E(BOND)=1777.203 E(ANGL)=1468.815 | | E(DIHE)=2280.697 E(IMPR)=345.174 E(VDW )=447.543 E(ELEC)=-17104.527 | | E(HARM)=0.000 E(CDIH)=19.040 E(NCS )=0.000 E(NOE )=39.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.042 E(kin)=59.320 temperature=4.143 | | Etotal =138.978 grad(E)=0.339 E(BOND)=42.440 E(ANGL)=45.068 | | E(DIHE)=6.876 E(IMPR)=37.233 E(VDW )=57.568 E(ELEC)=42.073 | | E(HARM)=0.000 E(CDIH)=3.331 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 | ------------------------------------------------------------------------------- NBONDS: found 619918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5862.345 E(kin)=5082.891 temperature=355.032 | | Etotal =-10945.236 grad(E)=29.242 E(BOND)=1814.276 E(ANGL)=1405.828 | | E(DIHE)=2326.905 E(IMPR)=324.079 E(VDW )=482.042 E(ELEC)=-17343.722 | | E(HARM)=0.000 E(CDIH)=16.586 E(NCS )=0.000 E(NOE )=28.770 | | 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)=-5860.630 E(kin)=5015.505 temperature=350.325 | | Etotal =-10876.135 grad(E)=29.462 E(BOND)=1765.170 E(ANGL)=1436.953 | | E(DIHE)=2304.484 E(IMPR)=323.994 E(VDW )=530.380 E(ELEC)=-17287.111 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=32.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.143 E(kin)=35.859 temperature=2.505 | | Etotal =35.538 grad(E)=0.202 E(BOND)=42.600 E(ANGL)=20.577 | | E(DIHE)=11.412 E(IMPR)=14.416 E(VDW )=59.717 E(ELEC)=74.762 | | E(HARM)=0.000 E(CDIH)=3.303 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5751.643 E(kin)=5049.464 temperature=352.697 | | Etotal =-10801.107 grad(E)=29.629 E(BOND)=1771.186 E(ANGL)=1452.884 | | E(DIHE)=2292.590 E(IMPR)=334.584 E(VDW )=488.961 E(ELEC)=-17195.819 | | E(HARM)=0.000 E(CDIH)=18.411 E(NCS )=0.000 E(NOE )=36.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.004 E(kin)=59.629 temperature=4.165 | | Etotal =126.166 grad(E)=0.325 E(BOND)=42.944 E(ANGL)=38.485 | | E(DIHE)=15.173 E(IMPR)=30.153 E(VDW )=71.803 E(ELEC)=109.608 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=5.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5955.563 E(kin)=4958.587 temperature=346.349 | | Etotal =-10914.150 grad(E)=29.354 E(BOND)=1779.772 E(ANGL)=1459.795 | | E(DIHE)=2287.081 E(IMPR)=325.138 E(VDW )=486.492 E(ELEC)=-17310.747 | | E(HARM)=0.000 E(CDIH)=23.908 E(NCS )=0.000 E(NOE )=34.409 | | 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)=-5920.585 E(kin)=5020.377 temperature=350.665 | | Etotal =-10940.961 grad(E)=29.323 E(BOND)=1747.280 E(ANGL)=1446.594 | | E(DIHE)=2296.043 E(IMPR)=319.087 E(VDW )=466.687 E(ELEC)=-17268.232 | | E(HARM)=0.000 E(CDIH)=19.297 E(NCS )=0.000 E(NOE )=32.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.052 E(kin)=34.313 temperature=2.397 | | Etotal =36.474 grad(E)=0.211 E(BOND)=35.550 E(ANGL)=27.309 | | E(DIHE)=9.088 E(IMPR)=16.098 E(VDW )=14.429 E(ELEC)=30.463 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5807.957 E(kin)=5039.768 temperature=352.020 | | Etotal =-10847.725 grad(E)=29.527 E(BOND)=1763.218 E(ANGL)=1450.787 | | E(DIHE)=2293.741 E(IMPR)=329.418 E(VDW )=481.537 E(ELEC)=-17219.957 | | E(HARM)=0.000 E(CDIH)=18.706 E(NCS )=0.000 E(NOE )=34.824 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.879 E(kin)=54.322 temperature=3.794 | | Etotal =124.105 grad(E)=0.326 E(BOND)=42.163 E(ANGL)=35.281 | | E(DIHE)=13.552 E(IMPR)=27.311 E(VDW )=60.139 E(ELEC)=97.385 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=5.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6008.939 E(kin)=4954.145 temperature=346.039 | | Etotal =-10963.084 grad(E)=29.091 E(BOND)=1762.229 E(ANGL)=1475.151 | | E(DIHE)=2265.126 E(IMPR)=315.533 E(VDW )=600.512 E(ELEC)=-17434.704 | | E(HARM)=0.000 E(CDIH)=13.242 E(NCS )=0.000 E(NOE )=39.827 | | 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)=-5975.084 E(kin)=5016.269 temperature=350.378 | | Etotal =-10991.352 grad(E)=29.263 E(BOND)=1744.465 E(ANGL)=1440.124 | | E(DIHE)=2282.020 E(IMPR)=320.393 E(VDW )=551.545 E(ELEC)=-17389.726 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=41.178 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.183 E(kin)=48.725 temperature=3.403 | | Etotal =71.931 grad(E)=0.321 E(BOND)=38.585 E(ANGL)=29.177 | | E(DIHE)=7.102 E(IMPR)=9.578 E(VDW )=30.360 E(ELEC)=67.681 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=4.490 | | 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)=-5849.739 E(kin)=5033.894 temperature=351.609 | | Etotal =-10883.632 grad(E)=29.461 E(BOND)=1758.529 E(ANGL)=1448.121 | | E(DIHE)=2290.811 E(IMPR)=327.162 E(VDW )=499.039 E(ELEC)=-17262.399 | | E(HARM)=0.000 E(CDIH)=18.692 E(NCS )=0.000 E(NOE )=36.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.826 E(kin)=53.947 temperature=3.768 | | Etotal =129.278 grad(E)=0.344 E(BOND)=42.088 E(ANGL)=34.172 | | E(DIHE)=13.271 E(IMPR)=24.446 E(VDW )=62.145 E(ELEC)=116.885 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=5.914 | | 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] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.01579 -0.03229 0.01194 ang. mom. [amu A/ps] : -15172.32036 44991.52598 54268.77277 kin. ener. [Kcal/mol] : 0.41163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-6134.792 E(kin)=4684.231 temperature=327.186 | | Etotal =-10819.022 grad(E)=29.157 E(BOND)=1730.722 E(ANGL)=1524.506 | | E(DIHE)=2265.126 E(IMPR)=441.746 E(VDW )=600.512 E(ELEC)=-17434.704 | | E(HARM)=0.000 E(CDIH)=13.242 E(NCS )=0.000 E(NOE )=39.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6600.453 E(kin)=4705.967 temperature=328.704 | | Etotal =-11306.420 grad(E)=27.970 E(BOND)=1650.937 E(ANGL)=1374.524 | | E(DIHE)=2293.936 E(IMPR)=312.781 E(VDW )=439.349 E(ELEC)=-17441.576 | | E(HARM)=0.000 E(CDIH)=20.325 E(NCS )=0.000 E(NOE )=43.303 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6429.349 E(kin)=4710.450 temperature=329.017 | | Etotal =-11139.799 grad(E)=28.247 E(BOND)=1676.410 E(ANGL)=1396.291 | | E(DIHE)=2283.392 E(IMPR)=337.009 E(VDW )=530.419 E(ELEC)=-17423.719 | | E(HARM)=0.000 E(CDIH)=17.730 E(NCS )=0.000 E(NOE )=42.668 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.562 E(kin)=37.942 temperature=2.650 | | Etotal =105.662 grad(E)=0.248 E(BOND)=37.742 E(ANGL)=34.931 | | E(DIHE)=7.957 E(IMPR)=33.077 E(VDW )=49.054 E(ELEC)=28.771 | | E(HARM)=0.000 E(CDIH)=4.091 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 | ------------------------------------------------------------------------------- NBONDS: found 621651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6754.330 E(kin)=4685.612 temperature=327.283 | | Etotal =-11439.942 grad(E)=27.952 E(BOND)=1687.239 E(ANGL)=1333.410 | | E(DIHE)=2282.446 E(IMPR)=296.589 E(VDW )=524.656 E(ELEC)=-17611.337 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=32.780 | | 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)=-6664.078 E(kin)=4671.840 temperature=326.321 | | Etotal =-11335.918 grad(E)=27.951 E(BOND)=1652.522 E(ANGL)=1346.252 | | E(DIHE)=2290.974 E(IMPR)=307.598 E(VDW )=484.434 E(ELEC)=-17472.059 | | E(HARM)=0.000 E(CDIH)=18.200 E(NCS )=0.000 E(NOE )=36.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.324 E(kin)=26.458 temperature=1.848 | | Etotal =54.592 grad(E)=0.201 E(BOND)=35.433 E(ANGL)=23.179 | | E(DIHE)=7.641 E(IMPR)=9.696 E(VDW )=22.688 E(ELEC)=70.256 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6546.714 E(kin)=4691.145 temperature=327.669 | | Etotal =-11237.859 grad(E)=28.099 E(BOND)=1664.466 E(ANGL)=1371.271 | | E(DIHE)=2287.183 E(IMPR)=322.303 E(VDW )=507.427 E(ELEC)=-17447.889 | | E(HARM)=0.000 E(CDIH)=17.965 E(NCS )=0.000 E(NOE )=39.415 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.334 E(kin)=37.980 temperature=2.653 | | Etotal =129.182 grad(E)=0.270 E(BOND)=38.505 E(ANGL)=38.791 | | E(DIHE)=8.673 E(IMPR)=28.466 E(VDW )=44.600 E(ELEC)=58.873 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6783.126 E(kin)=4647.271 temperature=324.605 | | Etotal =-11430.398 grad(E)=27.547 E(BOND)=1635.567 E(ANGL)=1323.065 | | E(DIHE)=2283.478 E(IMPR)=296.521 E(VDW )=719.090 E(ELEC)=-17737.134 | | E(HARM)=0.000 E(CDIH)=12.553 E(NCS )=0.000 E(NOE )=36.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6782.435 E(kin)=4654.362 temperature=325.100 | | Etotal =-11436.797 grad(E)=27.750 E(BOND)=1649.182 E(ANGL)=1331.134 | | E(DIHE)=2290.427 E(IMPR)=290.012 E(VDW )=596.264 E(ELEC)=-17647.677 | | E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=38.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.563 E(kin)=27.414 temperature=1.915 | | Etotal =27.797 grad(E)=0.292 E(BOND)=34.857 E(ANGL)=24.202 | | E(DIHE)=5.342 E(IMPR)=10.610 E(VDW )=61.736 E(ELEC)=63.868 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6625.287 E(kin)=4678.884 temperature=326.813 | | Etotal =-11304.171 grad(E)=27.982 E(BOND)=1659.371 E(ANGL)=1357.892 | | E(DIHE)=2288.265 E(IMPR)=311.539 E(VDW )=537.039 E(ELEC)=-17514.485 | | E(HARM)=0.000 E(CDIH)=17.213 E(NCS )=0.000 E(NOE )=38.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.223 E(kin)=38.895 temperature=2.717 | | Etotal =142.048 grad(E)=0.323 E(BOND)=38.018 E(ANGL)=39.451 | | E(DIHE)=7.874 E(IMPR)=28.451 E(VDW )=65.957 E(ELEC)=111.984 | | E(HARM)=0.000 E(CDIH)=3.752 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 624293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6807.734 E(kin)=4706.647 temperature=328.752 | | Etotal =-11514.382 grad(E)=27.463 E(BOND)=1623.940 E(ANGL)=1319.743 | | E(DIHE)=2293.107 E(IMPR)=289.443 E(VDW )=705.792 E(ELEC)=-17800.386 | | E(HARM)=0.000 E(CDIH)=16.133 E(NCS )=0.000 E(NOE )=37.845 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6797.049 E(kin)=4657.080 temperature=325.290 | | Etotal =-11454.129 grad(E)=27.762 E(BOND)=1641.462 E(ANGL)=1326.367 | | E(DIHE)=2283.489 E(IMPR)=303.683 E(VDW )=678.056 E(ELEC)=-17742.518 | | E(HARM)=0.000 E(CDIH)=16.993 E(NCS )=0.000 E(NOE )=38.339 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.383 E(kin)=29.153 temperature=2.036 | | Etotal =35.542 grad(E)=0.205 E(BOND)=37.251 E(ANGL)=22.970 | | E(DIHE)=6.986 E(IMPR)=9.826 E(VDW )=33.181 E(ELEC)=42.796 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=2.102 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6668.228 E(kin)=4673.433 temperature=326.432 | | Etotal =-11341.661 grad(E)=27.927 E(BOND)=1654.894 E(ANGL)=1350.011 | | E(DIHE)=2287.071 E(IMPR)=309.575 E(VDW )=572.293 E(ELEC)=-17571.493 | | E(HARM)=0.000 E(CDIH)=17.158 E(NCS )=0.000 E(NOE )=38.830 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.452 E(kin)=37.898 temperature=2.647 | | Etotal =140.233 grad(E)=0.313 E(BOND)=38.614 E(ANGL)=38.543 | | E(DIHE)=7.936 E(IMPR)=25.354 E(VDW )=85.244 E(ELEC)=140.047 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=3.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.00554 0.07276 -0.01697 ang. mom. [amu A/ps] : -693.58402 -66166.30368 77780.81309 kin. ener. [Kcal/mol] : 1.61078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-7139.995 E(kin)=4245.029 temperature=296.509 | | Etotal =-11385.024 grad(E)=27.649 E(BOND)=1595.286 E(ANGL)=1364.536 | | E(DIHE)=2293.107 E(IMPR)=402.662 E(VDW )=705.792 E(ELEC)=-17800.386 | | E(HARM)=0.000 E(CDIH)=16.133 E(NCS )=0.000 E(NOE )=37.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7487.855 E(kin)=4323.534 temperature=301.992 | | Etotal =-11811.390 grad(E)=26.892 E(BOND)=1569.344 E(ANGL)=1275.027 | | E(DIHE)=2286.695 E(IMPR)=268.376 E(VDW )=572.360 E(ELEC)=-17843.116 | | E(HARM)=0.000 E(CDIH)=15.308 E(NCS )=0.000 E(NOE )=44.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7345.817 E(kin)=4339.382 temperature=303.099 | | Etotal =-11685.199 grad(E)=27.113 E(BOND)=1584.224 E(ANGL)=1296.050 | | E(DIHE)=2291.589 E(IMPR)=302.783 E(VDW )=575.128 E(ELEC)=-17792.941 | | E(HARM)=0.000 E(CDIH)=19.398 E(NCS )=0.000 E(NOE )=38.571 | | 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 50 steps ----------------------- | E(kin)+E(total)=117.270 E(kin)=34.684 temperature=2.423 | | Etotal =106.261 grad(E)=0.260 E(BOND)=24.117 E(ANGL)=37.780 | | E(DIHE)=4.424 E(IMPR)=26.449 E(VDW )=40.974 E(ELEC)=20.748 | | E(HARM)=0.000 E(CDIH)=2.737 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 | ------------------------------------------------------------------------------- NBONDS: found 625145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7570.763 E(kin)=4282.732 temperature=299.142 | | Etotal =-11853.495 grad(E)=26.658 E(BOND)=1574.381 E(ANGL)=1263.235 | | E(DIHE)=2282.066 E(IMPR)=298.531 E(VDW )=640.420 E(ELEC)=-17963.442 | | E(HARM)=0.000 E(CDIH)=19.982 E(NCS )=0.000 E(NOE )=31.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7549.762 E(kin)=4304.234 temperature=300.644 | | Etotal =-11853.996 grad(E)=26.693 E(BOND)=1553.163 E(ANGL)=1259.384 | | E(DIHE)=2288.739 E(IMPR)=285.928 E(VDW )=582.384 E(ELEC)=-17887.989 | | E(HARM)=0.000 E(CDIH)=17.469 E(NCS )=0.000 E(NOE )=46.927 | | 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)=36.207 E(kin)=23.800 temperature=1.662 | | Etotal =37.334 grad(E)=0.115 E(BOND)=24.699 E(ANGL)=20.301 | | E(DIHE)=6.448 E(IMPR)=10.453 E(VDW )=33.195 E(ELEC)=29.959 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=6.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7447.789 E(kin)=4321.808 temperature=301.871 | | Etotal =-11769.597 grad(E)=26.903 E(BOND)=1568.693 E(ANGL)=1277.717 | | E(DIHE)=2290.164 E(IMPR)=294.355 E(VDW )=578.756 E(ELEC)=-17840.465 | | E(HARM)=0.000 E(CDIH)=18.434 E(NCS )=0.000 E(NOE )=42.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.903 E(kin)=34.548 temperature=2.413 | | Etotal =116.042 grad(E)=0.291 E(BOND)=28.931 E(ANGL)=35.438 | | E(DIHE)=5.710 E(IMPR)=21.804 E(VDW )=37.464 E(ELEC)=54.060 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=6.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7688.611 E(kin)=4327.955 temperature=302.301 | | Etotal =-12016.566 grad(E)=26.121 E(BOND)=1528.364 E(ANGL)=1268.115 | | E(DIHE)=2288.183 E(IMPR)=276.506 E(VDW )=621.842 E(ELEC)=-18054.220 | | E(HARM)=0.000 E(CDIH)=13.778 E(NCS )=0.000 E(NOE )=40.865 | | 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)=-7629.198 E(kin)=4309.880 temperature=301.038 | | Etotal =-11939.078 grad(E)=26.549 E(BOND)=1549.655 E(ANGL)=1254.521 | | E(DIHE)=2290.485 E(IMPR)=284.853 E(VDW )=614.419 E(ELEC)=-17987.711 | | E(HARM)=0.000 E(CDIH)=18.455 E(NCS )=0.000 E(NOE )=36.246 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.851 E(kin)=21.095 temperature=1.473 | | Etotal =37.905 grad(E)=0.206 E(BOND)=22.530 E(ANGL)=16.555 | | E(DIHE)=6.763 E(IMPR)=9.685 E(VDW )=17.869 E(ELEC)=43.524 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=5.606 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7508.259 E(kin)=4317.832 temperature=301.594 | | Etotal =-11826.091 grad(E)=26.785 E(BOND)=1562.347 E(ANGL)=1269.985 | | E(DIHE)=2290.271 E(IMPR)=291.188 E(VDW )=590.644 E(ELEC)=-17889.547 | | E(HARM)=0.000 E(CDIH)=18.441 E(NCS )=0.000 E(NOE )=40.581 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.093 E(kin)=31.236 temperature=2.182 | | Etotal =125.854 grad(E)=0.314 E(BOND)=28.421 E(ANGL)=32.375 | | E(DIHE)=6.083 E(IMPR)=19.190 E(VDW )=36.397 E(ELEC)=86.011 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=6.899 | | 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 628194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7670.300 E(kin)=4290.286 temperature=299.670 | | Etotal =-11960.586 grad(E)=26.741 E(BOND)=1568.046 E(ANGL)=1260.391 | | E(DIHE)=2266.559 E(IMPR)=298.917 E(VDW )=725.350 E(ELEC)=-18129.499 | | E(HARM)=0.000 E(CDIH)=14.735 E(NCS )=0.000 E(NOE )=34.914 | | 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)=-7702.762 E(kin)=4292.900 temperature=299.852 | | Etotal =-11995.662 grad(E)=26.430 E(BOND)=1552.347 E(ANGL)=1259.956 | | E(DIHE)=2281.387 E(IMPR)=297.048 E(VDW )=684.935 E(ELEC)=-18123.187 | | E(HARM)=0.000 E(CDIH)=16.610 E(NCS )=0.000 E(NOE )=35.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.900 E(kin)=28.488 temperature=1.990 | | Etotal =32.394 grad(E)=0.253 E(BOND)=21.876 E(ANGL)=23.474 | | E(DIHE)=7.705 E(IMPR)=9.324 E(VDW )=48.756 E(ELEC)=68.685 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=2.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7556.885 E(kin)=4311.599 temperature=301.158 | | Etotal =-11868.483 grad(E)=26.696 E(BOND)=1559.847 E(ANGL)=1267.478 | | E(DIHE)=2288.050 E(IMPR)=292.653 E(VDW )=614.217 E(ELEC)=-17947.957 | | E(HARM)=0.000 E(CDIH)=17.983 E(NCS )=0.000 E(NOE )=39.246 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.880 E(kin)=32.422 temperature=2.265 | | Etotal =132.413 grad(E)=0.337 E(BOND)=27.280 E(ANGL)=30.704 | | E(DIHE)=7.576 E(IMPR)=17.446 E(VDW )=57.052 E(ELEC)=130.242 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=6.557 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.02738 -0.00449 0.02281 ang. mom. [amu A/ps] : 44391.01567 80081.91819 61900.38748 kin. ener. [Kcal/mol] : 0.37029 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-7897.099 E(kin)=3955.891 temperature=276.313 | | Etotal =-11852.990 grad(E)=27.057 E(BOND)=1542.303 E(ANGL)=1301.987 | | E(DIHE)=2266.559 E(IMPR)=390.660 E(VDW )=725.350 E(ELEC)=-18129.499 | | E(HARM)=0.000 E(CDIH)=14.735 E(NCS )=0.000 E(NOE )=34.914 | | 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 630749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8407.235 E(kin)=3949.200 temperature=275.845 | | Etotal =-12356.435 grad(E)=25.738 E(BOND)=1514.149 E(ANGL)=1160.560 | | E(DIHE)=2296.718 E(IMPR)=258.699 E(VDW )=747.742 E(ELEC)=-18394.791 | | E(HARM)=0.000 E(CDIH)=18.354 E(NCS )=0.000 E(NOE )=42.134 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8222.217 E(kin)=3998.611 temperature=279.297 | | Etotal =-12220.827 grad(E)=25.932 E(BOND)=1504.799 E(ANGL)=1194.682 | | E(DIHE)=2284.389 E(IMPR)=290.980 E(VDW )=711.029 E(ELEC)=-18265.354 | | E(HARM)=0.000 E(CDIH)=20.131 E(NCS )=0.000 E(NOE )=38.516 | | 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)=147.573 E(kin)=35.539 temperature=2.482 | | Etotal =116.660 grad(E)=0.249 E(BOND)=21.460 E(ANGL)=32.526 | | E(DIHE)=7.046 E(IMPR)=27.095 E(VDW )=10.958 E(ELEC)=65.695 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=3.783 | | 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 631719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8509.936 E(kin)=3911.484 temperature=273.211 | | Etotal =-12421.420 grad(E)=25.457 E(BOND)=1478.436 E(ANGL)=1167.730 | | E(DIHE)=2273.120 E(IMPR)=279.700 E(VDW )=769.836 E(ELEC)=-18437.981 | | E(HARM)=0.000 E(CDIH)=19.487 E(NCS )=0.000 E(NOE )=28.254 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8474.277 E(kin)=3948.772 temperature=275.815 | | Etotal =-12423.049 grad(E)=25.528 E(BOND)=1474.475 E(ANGL)=1159.303 | | E(DIHE)=2287.860 E(IMPR)=266.942 E(VDW )=789.043 E(ELEC)=-18455.286 | | E(HARM)=0.000 E(CDIH)=19.542 E(NCS )=0.000 E(NOE )=35.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.644 E(kin)=24.290 temperature=1.697 | | Etotal =29.894 grad(E)=0.138 E(BOND)=19.669 E(ANGL)=26.701 | | E(DIHE)=8.706 E(IMPR)=8.651 E(VDW )=31.114 E(ELEC)=37.255 | | E(HARM)=0.000 E(CDIH)=3.891 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8348.247 E(kin)=3973.691 temperature=277.556 | | Etotal =-12321.938 grad(E)=25.730 E(BOND)=1489.637 E(ANGL)=1176.993 | | E(DIHE)=2286.124 E(IMPR)=278.961 E(VDW )=750.036 E(ELEC)=-18360.320 | | E(HARM)=0.000 E(CDIH)=19.837 E(NCS )=0.000 E(NOE )=36.794 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.960 E(kin)=39.338 temperature=2.748 | | Etotal =132.193 grad(E)=0.285 E(BOND)=25.566 E(ANGL)=34.617 | | E(DIHE)=8.107 E(IMPR)=23.430 E(VDW )=45.449 E(ELEC)=108.952 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=5.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8535.401 E(kin)=3935.350 temperature=274.878 | | Etotal =-12470.751 grad(E)=25.448 E(BOND)=1469.140 E(ANGL)=1169.170 | | E(DIHE)=2259.423 E(IMPR)=261.120 E(VDW )=735.855 E(ELEC)=-18425.510 | | E(HARM)=0.000 E(CDIH)=17.296 E(NCS )=0.000 E(NOE )=42.755 | | 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)=-8507.202 E(kin)=3941.159 temperature=275.284 | | Etotal =-12448.361 grad(E)=25.481 E(BOND)=1473.432 E(ANGL)=1159.226 | | E(DIHE)=2269.521 E(IMPR)=265.454 E(VDW )=764.301 E(ELEC)=-18445.507 | | E(HARM)=0.000 E(CDIH)=18.502 E(NCS )=0.000 E(NOE )=46.709 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.603 E(kin)=22.027 temperature=1.539 | | Etotal =26.365 grad(E)=0.135 E(BOND)=19.337 E(ANGL)=17.266 | | E(DIHE)=5.790 E(IMPR)=7.327 E(VDW )=16.175 E(ELEC)=20.024 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=6.656 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8401.232 E(kin)=3962.847 temperature=276.799 | | Etotal =-12364.079 grad(E)=25.647 E(BOND)=1484.235 E(ANGL)=1171.070 | | E(DIHE)=2280.590 E(IMPR)=274.459 E(VDW )=754.791 E(ELEC)=-18388.716 | | E(HARM)=0.000 E(CDIH)=19.392 E(NCS )=0.000 E(NOE )=40.099 | | 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)=154.330 E(kin)=37.797 temperature=2.640 | | Etotal =124.231 grad(E)=0.272 E(BOND)=24.874 E(ANGL)=31.120 | | E(DIHE)=10.782 E(IMPR)=20.601 E(VDW )=38.852 E(ELEC)=98.285 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=7.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8561.220 E(kin)=3918.192 temperature=273.679 | | Etotal =-12479.412 grad(E)=25.329 E(BOND)=1470.602 E(ANGL)=1155.472 | | E(DIHE)=2268.647 E(IMPR)=275.710 E(VDW )=767.696 E(ELEC)=-18489.617 | | E(HARM)=0.000 E(CDIH)=28.058 E(NCS )=0.000 E(NOE )=44.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8527.933 E(kin)=3939.915 temperature=275.197 | | Etotal =-12467.849 grad(E)=25.427 E(BOND)=1477.968 E(ANGL)=1159.317 | | E(DIHE)=2274.745 E(IMPR)=268.775 E(VDW )=753.687 E(ELEC)=-18459.892 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=39.501 | | 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)=31.001 E(kin)=28.170 temperature=1.968 | | Etotal =41.673 grad(E)=0.231 E(BOND)=21.262 E(ANGL)=17.605 | | E(DIHE)=3.422 E(IMPR)=9.276 E(VDW )=16.419 E(ELEC)=42.914 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=4.551 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8432.907 E(kin)=3957.114 temperature=276.398 | | Etotal =-12390.021 grad(E)=25.592 E(BOND)=1482.669 E(ANGL)=1168.132 | | E(DIHE)=2279.129 E(IMPR)=273.038 E(VDW )=754.515 E(ELEC)=-18406.510 | | E(HARM)=0.000 E(CDIH)=19.056 E(NCS )=0.000 E(NOE )=39.950 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.305 E(kin)=36.992 temperature=2.584 | | Etotal =118.441 grad(E)=0.279 E(BOND)=24.175 E(ANGL)=28.805 | | E(DIHE)=9.824 E(IMPR)=18.597 E(VDW )=34.638 E(ELEC)=93.033 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=7.070 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.00948 -0.02315 -0.05192 ang. mom. [amu A/ps] : -18297.13838-116603.87461 -13261.60112 kin. ener. [Kcal/mol] : 0.95316 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-8786.900 E(kin)=3594.095 temperature=251.042 | | Etotal =-12380.995 grad(E)=25.747 E(BOND)=1447.163 E(ANGL)=1195.454 | | E(DIHE)=2268.647 E(IMPR)=357.585 E(VDW )=767.696 E(ELEC)=-18489.617 | | E(HARM)=0.000 E(CDIH)=28.058 E(NCS )=0.000 E(NOE )=44.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9210.917 E(kin)=3579.145 temperature=249.998 | | Etotal =-12790.063 grad(E)=24.847 E(BOND)=1371.354 E(ANGL)=1088.914 | | E(DIHE)=2265.457 E(IMPR)=257.548 E(VDW )=819.190 E(ELEC)=-18662.888 | | E(HARM)=0.000 E(CDIH)=20.186 E(NCS )=0.000 E(NOE )=50.176 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9075.007 E(kin)=3630.173 temperature=253.562 | | Etotal =-12705.180 grad(E)=25.045 E(BOND)=1406.368 E(ANGL)=1090.579 | | E(DIHE)=2276.691 E(IMPR)=274.921 E(VDW )=758.088 E(ELEC)=-18573.632 | | E(HARM)=0.000 E(CDIH)=18.539 E(NCS )=0.000 E(NOE )=43.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.222 E(kin)=46.013 temperature=3.214 | | Etotal =107.018 grad(E)=0.300 E(BOND)=26.215 E(ANGL)=27.228 | | E(DIHE)=6.302 E(IMPR)=20.033 E(VDW )=23.878 E(ELEC)=59.807 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=4.331 | | 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 636752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9295.924 E(kin)=3564.572 temperature=248.980 | | Etotal =-12860.496 grad(E)=24.977 E(BOND)=1415.350 E(ANGL)=1056.680 | | E(DIHE)=2281.431 E(IMPR)=253.200 E(VDW )=879.200 E(ELEC)=-18805.395 | | E(HARM)=0.000 E(CDIH)=22.507 E(NCS )=0.000 E(NOE )=36.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9250.662 E(kin)=3590.196 temperature=250.770 | | Etotal =-12840.859 grad(E)=24.746 E(BOND)=1392.042 E(ANGL)=1083.800 | | E(DIHE)=2274.591 E(IMPR)=264.638 E(VDW )=849.658 E(ELEC)=-18770.653 | | E(HARM)=0.000 E(CDIH)=17.629 E(NCS )=0.000 E(NOE )=47.436 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.716 E(kin)=30.774 temperature=2.149 | | Etotal =47.540 grad(E)=0.382 E(BOND)=22.008 E(ANGL)=22.688 | | E(DIHE)=3.764 E(IMPR)=9.427 E(VDW )=10.376 E(ELEC)=37.573 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=8.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9162.835 E(kin)=3610.185 temperature=252.166 | | Etotal =-12773.019 grad(E)=24.896 E(BOND)=1399.205 E(ANGL)=1087.190 | | E(DIHE)=2275.641 E(IMPR)=269.779 E(VDW )=803.873 E(ELEC)=-18672.142 | | E(HARM)=0.000 E(CDIH)=18.084 E(NCS )=0.000 E(NOE )=45.351 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.265 E(kin)=43.950 temperature=3.070 | | Etotal =107.045 grad(E)=0.375 E(BOND)=25.241 E(ANGL)=25.290 | | E(DIHE)=5.296 E(IMPR)=16.478 E(VDW )=49.348 E(ELEC)=110.447 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9414.242 E(kin)=3551.677 temperature=248.079 | | Etotal =-12965.919 grad(E)=24.538 E(BOND)=1388.056 E(ANGL)=1097.764 | | E(DIHE)=2273.692 E(IMPR)=249.473 E(VDW )=827.526 E(ELEC)=-18861.117 | | E(HARM)=0.000 E(CDIH)=18.775 E(NCS )=0.000 E(NOE )=39.910 | | 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)=-9372.654 E(kin)=3592.937 temperature=250.961 | | Etotal =-12965.591 grad(E)=24.510 E(BOND)=1386.755 E(ANGL)=1067.867 | | E(DIHE)=2277.818 E(IMPR)=252.052 E(VDW )=864.111 E(ELEC)=-18869.466 | | E(HARM)=0.000 E(CDIH)=19.025 E(NCS )=0.000 E(NOE )=36.247 | | 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)=41.412 E(kin)=26.767 temperature=1.870 | | Etotal =41.459 grad(E)=0.232 E(BOND)=28.063 E(ANGL)=22.721 | | E(DIHE)=6.077 E(IMPR)=13.093 E(VDW )=18.628 E(ELEC)=21.475 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=4.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9232.774 E(kin)=3604.435 temperature=251.764 | | Etotal =-12837.210 grad(E)=24.767 E(BOND)=1395.055 E(ANGL)=1080.749 | | E(DIHE)=2276.367 E(IMPR)=263.870 E(VDW )=823.952 E(ELEC)=-18737.917 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=42.316 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.383 E(kin)=39.908 temperature=2.788 | | Etotal =128.269 grad(E)=0.380 E(BOND)=26.864 E(ANGL)=26.104 | | E(DIHE)=5.662 E(IMPR)=17.550 E(VDW )=50.453 E(ELEC)=130.149 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=7.594 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9413.185 E(kin)=3609.530 temperature=252.120 | | Etotal =-13022.714 grad(E)=24.293 E(BOND)=1371.119 E(ANGL)=1083.592 | | E(DIHE)=2273.274 E(IMPR)=252.992 E(VDW )=851.696 E(ELEC)=-18900.287 | | E(HARM)=0.000 E(CDIH)=11.403 E(NCS )=0.000 E(NOE )=33.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9407.014 E(kin)=3580.035 temperature=250.060 | | Etotal =-12987.049 grad(E)=24.466 E(BOND)=1376.597 E(ANGL)=1064.475 | | E(DIHE)=2274.169 E(IMPR)=244.520 E(VDW )=866.904 E(ELEC)=-18874.422 | | E(HARM)=0.000 E(CDIH)=19.580 E(NCS )=0.000 E(NOE )=41.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.635 E(kin)=20.239 temperature=1.414 | | Etotal =21.394 grad(E)=0.201 E(BOND)=19.997 E(ANGL)=16.337 | | E(DIHE)=5.453 E(IMPR)=10.021 E(VDW )=14.295 E(ELEC)=24.419 | | E(HARM)=0.000 E(CDIH)=3.201 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 200 steps ----------------------------- | E(kin)+E(total)=-9276.334 E(kin)=3598.335 temperature=251.338 | | Etotal =-12874.670 grad(E)=24.692 E(BOND)=1390.441 E(ANGL)=1076.680 | | E(DIHE)=2275.817 E(IMPR)=259.033 E(VDW )=834.690 E(ELEC)=-18772.043 | | E(HARM)=0.000 E(CDIH)=18.693 E(NCS )=0.000 E(NOE )=42.020 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.078 E(kin)=37.531 temperature=2.621 | | Etotal =129.088 grad(E)=0.368 E(BOND)=26.554 E(ANGL)=25.049 | | E(DIHE)=5.691 E(IMPR)=18.064 E(VDW )=48.022 E(ELEC)=127.855 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=6.961 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.04341 -0.01133 -0.00444 ang. mom. [amu A/ps] : 63655.06977 67624.68344 -62955.63120 kin. ener. [Kcal/mol] : 0.58319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-9680.458 E(kin)=3247.506 temperature=226.833 | | Etotal =-12927.965 grad(E)=25.057 E(BOND)=1349.909 E(ANGL)=1122.230 | | E(DIHE)=2273.274 E(IMPR)=330.314 E(VDW )=851.696 E(ELEC)=-18900.287 | | E(HARM)=0.000 E(CDIH)=11.403 E(NCS )=0.000 E(NOE )=33.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10073.649 E(kin)=3229.612 temperature=225.583 | | Etotal =-13303.261 grad(E)=23.944 E(BOND)=1348.130 E(ANGL)=1004.020 | | E(DIHE)=2286.352 E(IMPR)=231.706 E(VDW )=836.869 E(ELEC)=-19055.883 | | E(HARM)=0.000 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=31.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9929.229 E(kin)=3268.384 temperature=228.291 | | Etotal =-13197.613 grad(E)=24.308 E(BOND)=1341.555 E(ANGL)=996.823 | | E(DIHE)=2279.983 E(IMPR)=249.338 E(VDW )=827.992 E(ELEC)=-18951.417 | | E(HARM)=0.000 E(CDIH)=19.280 E(NCS )=0.000 E(NOE )=38.833 | | 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)=117.702 E(kin)=30.814 temperature=2.152 | | Etotal =96.121 grad(E)=0.268 E(BOND)=37.200 E(ANGL)=28.837 | | E(DIHE)=7.832 E(IMPR)=15.504 E(VDW )=15.380 E(ELEC)=50.198 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=7.046 | | 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 639783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10163.980 E(kin)=3235.148 temperature=225.970 | | Etotal =-13399.128 grad(E)=23.784 E(BOND)=1333.108 E(ANGL)=941.352 | | E(DIHE)=2282.538 E(IMPR)=243.841 E(VDW )=880.569 E(ELEC)=-19143.643 | | E(HARM)=0.000 E(CDIH)=23.055 E(NCS )=0.000 E(NOE )=40.053 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10114.557 E(kin)=3232.903 temperature=225.813 | | Etotal =-13347.460 grad(E)=23.922 E(BOND)=1319.709 E(ANGL)=973.088 | | E(DIHE)=2292.076 E(IMPR)=242.812 E(VDW )=862.797 E(ELEC)=-19097.995 | | E(HARM)=0.000 E(CDIH)=19.963 E(NCS )=0.000 E(NOE )=40.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.248 E(kin)=18.984 temperature=1.326 | | Etotal =40.055 grad(E)=0.132 E(BOND)=29.817 E(ANGL)=22.795 | | E(DIHE)=8.480 E(IMPR)=7.634 E(VDW )=16.824 E(ELEC)=30.986 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=3.231 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10021.893 E(kin)=3250.644 temperature=227.052 | | Etotal =-13272.536 grad(E)=24.115 E(BOND)=1330.632 E(ANGL)=984.956 | | E(DIHE)=2286.030 E(IMPR)=246.075 E(VDW )=845.394 E(ELEC)=-19024.706 | | E(HARM)=0.000 E(CDIH)=19.622 E(NCS )=0.000 E(NOE )=39.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.023 E(kin)=31.140 temperature=2.175 | | Etotal =105.049 grad(E)=0.286 E(BOND)=35.437 E(ANGL)=28.573 | | E(DIHE)=10.158 E(IMPR)=12.648 E(VDW )=23.720 E(ELEC)=84.328 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=5.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10150.980 E(kin)=3222.102 temperature=225.059 | | Etotal =-13373.082 grad(E)=23.871 E(BOND)=1319.411 E(ANGL)=972.165 | | E(DIHE)=2258.677 E(IMPR)=234.534 E(VDW )=860.344 E(ELEC)=-19082.297 | | E(HARM)=0.000 E(CDIH)=19.730 E(NCS )=0.000 E(NOE )=44.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10144.889 E(kin)=3219.504 temperature=224.877 | | Etotal =-13364.394 grad(E)=23.856 E(BOND)=1310.665 E(ANGL)=973.322 | | E(DIHE)=2273.542 E(IMPR)=236.348 E(VDW )=833.845 E(ELEC)=-19054.292 | | E(HARM)=0.000 E(CDIH)=16.330 E(NCS )=0.000 E(NOE )=45.846 | | 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)=18.644 E(kin)=25.763 temperature=1.800 | | Etotal =28.414 grad(E)=0.146 E(BOND)=28.640 E(ANGL)=14.595 | | E(DIHE)=14.235 E(IMPR)=10.436 E(VDW )=23.927 E(ELEC)=37.338 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=3.202 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10062.892 E(kin)=3240.264 temperature=226.327 | | Etotal =-13303.155 grad(E)=24.029 E(BOND)=1323.977 E(ANGL)=981.078 | | E(DIHE)=2281.867 E(IMPR)=242.833 E(VDW )=841.544 E(ELEC)=-19034.568 | | E(HARM)=0.000 E(CDIH)=18.524 E(NCS )=0.000 E(NOE )=41.590 | | 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)=119.307 E(kin)=32.912 temperature=2.299 | | Etotal =97.473 grad(E)=0.277 E(BOND)=34.629 E(ANGL)=25.404 | | E(DIHE)=13.076 E(IMPR)=12.805 E(VDW )=24.404 E(ELEC)=73.485 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=5.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10168.293 E(kin)=3220.858 temperature=224.972 | | Etotal =-13389.151 grad(E)=23.832 E(BOND)=1344.733 E(ANGL)=973.108 | | E(DIHE)=2258.770 E(IMPR)=242.494 E(VDW )=935.534 E(ELEC)=-19199.078 | | E(HARM)=0.000 E(CDIH)=16.742 E(NCS )=0.000 E(NOE )=38.545 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10170.547 E(kin)=3223.499 temperature=225.156 | | Etotal =-13394.046 grad(E)=23.774 E(BOND)=1313.993 E(ANGL)=966.046 | | E(DIHE)=2264.066 E(IMPR)=237.354 E(VDW )=912.984 E(ELEC)=-19149.129 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=42.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.061 E(kin)=16.613 temperature=1.160 | | Etotal =17.105 grad(E)=0.149 E(BOND)=26.512 E(ANGL)=15.258 | | E(DIHE)=3.985 E(IMPR)=9.431 E(VDW )=34.722 E(ELEC)=38.451 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=1.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10089.805 E(kin)=3236.073 temperature=226.035 | | Etotal =-13325.878 grad(E)=23.965 E(BOND)=1321.481 E(ANGL)=977.320 | | E(DIHE)=2277.417 E(IMPR)=241.463 E(VDW )=859.404 E(ELEC)=-19063.208 | | E(HARM)=0.000 E(CDIH)=18.503 E(NCS )=0.000 E(NOE )=41.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.464 E(kin)=30.563 temperature=2.135 | | Etotal =93.530 grad(E)=0.274 E(BOND)=33.073 E(ANGL)=24.178 | | E(DIHE)=13.843 E(IMPR)=12.282 E(VDW )=41.292 E(ELEC)=82.949 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=5.050 | | 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] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.00398 -0.00776 0.02815 ang. mom. [amu A/ps] : -16520.41396 -3986.58122 88934.92545 kin. ener. [Kcal/mol] : 0.24930 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-10447.207 E(kin)=2906.732 temperature=203.031 | | Etotal =-13353.939 grad(E)=24.006 E(BOND)=1324.817 E(ANGL)=1009.585 | | E(DIHE)=2258.770 E(IMPR)=261.146 E(VDW )=935.534 E(ELEC)=-19199.078 | | E(HARM)=0.000 E(CDIH)=16.742 E(NCS )=0.000 E(NOE )=38.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10884.586 E(kin)=2875.908 temperature=200.878 | | Etotal =-13760.494 grad(E)=22.953 E(BOND)=1299.917 E(ANGL)=874.539 | | E(DIHE)=2260.229 E(IMPR)=209.375 E(VDW )=826.244 E(ELEC)=-19301.731 | | E(HARM)=0.000 E(CDIH)=19.719 E(NCS )=0.000 E(NOE )=51.214 | | 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)=-10717.798 E(kin)=2916.426 temperature=203.708 | | Etotal =-13634.223 grad(E)=23.132 E(BOND)=1262.200 E(ANGL)=904.660 | | E(DIHE)=2265.927 E(IMPR)=226.479 E(VDW )=861.907 E(ELEC)=-19215.095 | | E(HARM)=0.000 E(CDIH)=17.161 E(NCS )=0.000 E(NOE )=42.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.051 E(kin)=29.095 temperature=2.032 | | Etotal =115.964 grad(E)=0.298 E(BOND)=31.721 E(ANGL)=27.861 | | E(DIHE)=3.410 E(IMPR)=11.262 E(VDW )=42.448 E(ELEC)=36.963 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=5.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11004.676 E(kin)=2870.361 temperature=200.490 | | Etotal =-13875.037 grad(E)=22.660 E(BOND)=1297.969 E(ANGL)=868.583 | | E(DIHE)=2271.948 E(IMPR)=205.892 E(VDW )=942.474 E(ELEC)=-19511.901 | | E(HARM)=0.000 E(CDIH)=14.442 E(NCS )=0.000 E(NOE )=35.554 | | 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)=-10953.836 E(kin)=2877.585 temperature=200.995 | | Etotal =-13831.422 grad(E)=22.683 E(BOND)=1243.228 E(ANGL)=882.661 | | E(DIHE)=2269.317 E(IMPR)=214.037 E(VDW )=874.475 E(ELEC)=-19371.826 | | E(HARM)=0.000 E(CDIH)=14.984 E(NCS )=0.000 E(NOE )=41.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.566 E(kin)=20.179 temperature=1.409 | | Etotal =40.864 grad(E)=0.214 E(BOND)=35.718 E(ANGL)=16.978 | | E(DIHE)=7.563 E(IMPR)=8.428 E(VDW )=28.518 E(ELEC)=63.831 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=3.054 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10835.817 E(kin)=2897.006 temperature=202.351 | | Etotal =-13732.823 grad(E)=22.908 E(BOND)=1252.714 E(ANGL)=893.660 | | E(DIHE)=2267.622 E(IMPR)=220.258 E(VDW )=868.191 E(ELEC)=-19293.461 | | E(HARM)=0.000 E(CDIH)=16.073 E(NCS )=0.000 E(NOE )=42.120 | | 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)=154.245 E(kin)=31.686 temperature=2.213 | | Etotal =131.456 grad(E)=0.343 E(BOND)=35.086 E(ANGL)=25.558 | | E(DIHE)=6.106 E(IMPR)=11.732 E(VDW )=36.702 E(ELEC)=94.136 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11042.280 E(kin)=2921.248 temperature=204.045 | | Etotal =-13963.528 grad(E)=22.495 E(BOND)=1285.910 E(ANGL)=884.031 | | E(DIHE)=2277.697 E(IMPR)=218.669 E(VDW )=968.327 E(ELEC)=-19646.615 | | E(HARM)=0.000 E(CDIH)=16.036 E(NCS )=0.000 E(NOE )=32.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11034.163 E(kin)=2869.313 temperature=200.417 | | Etotal =-13903.477 grad(E)=22.543 E(BOND)=1246.285 E(ANGL)=884.756 | | E(DIHE)=2277.386 E(IMPR)=209.572 E(VDW )=980.007 E(ELEC)=-19554.612 | | E(HARM)=0.000 E(CDIH)=16.906 E(NCS )=0.000 E(NOE )=36.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.921 E(kin)=20.178 temperature=1.409 | | Etotal =19.693 grad(E)=0.148 E(BOND)=31.364 E(ANGL)=23.471 | | E(DIHE)=5.892 E(IMPR)=7.049 E(VDW )=16.910 E(ELEC)=42.865 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=4.057 | | 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)=-10901.932 E(kin)=2887.775 temperature=201.706 | | Etotal =-13789.707 grad(E)=22.786 E(BOND)=1250.571 E(ANGL)=890.692 | | E(DIHE)=2270.877 E(IMPR)=216.696 E(VDW )=905.463 E(ELEC)=-19380.511 | | E(HARM)=0.000 E(CDIH)=16.350 E(NCS )=0.000 E(NOE )=40.155 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.960 E(kin)=31.232 temperature=2.182 | | Etotal =134.616 grad(E)=0.340 E(BOND)=34.026 E(ANGL)=25.234 | | E(DIHE)=7.590 E(IMPR)=11.562 E(VDW )=61.415 E(ELEC)=147.227 | | E(HARM)=0.000 E(CDIH)=2.462 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 | ------------------------------------------------------------------------------- NBONDS: found 650609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11101.051 E(kin)=2876.089 temperature=200.890 | | Etotal =-13977.140 grad(E)=22.289 E(BOND)=1287.564 E(ANGL)=877.249 | | E(DIHE)=2276.620 E(IMPR)=222.728 E(VDW )=1043.816 E(ELEC)=-19737.918 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=38.385 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11097.494 E(kin)=2868.752 temperature=200.378 | | Etotal =-13966.247 grad(E)=22.459 E(BOND)=1244.418 E(ANGL)=876.295 | | E(DIHE)=2272.794 E(IMPR)=221.378 E(VDW )=983.135 E(ELEC)=-19618.548 | | E(HARM)=0.000 E(CDIH)=17.336 E(NCS )=0.000 E(NOE )=36.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.385 E(kin)=19.614 temperature=1.370 | | Etotal =16.629 grad(E)=0.171 E(BOND)=28.636 E(ANGL)=14.796 | | E(DIHE)=3.563 E(IMPR)=7.535 E(VDW )=27.795 E(ELEC)=42.462 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=4.109 | | 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)=-10950.823 E(kin)=2883.019 temperature=201.374 | | Etotal =-13833.842 grad(E)=22.704 E(BOND)=1249.033 E(ANGL)=887.093 | | E(DIHE)=2271.356 E(IMPR)=217.866 E(VDW )=924.881 E(ELEC)=-19440.020 | | E(HARM)=0.000 E(CDIH)=16.597 E(NCS )=0.000 E(NOE )=39.353 | | 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)=160.290 E(kin)=29.927 temperature=2.090 | | Etotal =139.656 grad(E)=0.337 E(BOND)=32.870 E(ANGL)=23.899 | | E(DIHE)=6.861 E(IMPR)=10.889 E(VDW )=64.445 E(ELEC)=165.323 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.04824 -0.02219 -0.01912 ang. mom. [amu A/ps] : 127541.64053-103635.85529 80198.44497 kin. ener. [Kcal/mol] : 0.91406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-11431.043 E(kin)=2522.432 temperature=176.188 | | Etotal =-13953.475 grad(E)=22.369 E(BOND)=1269.551 E(ANGL)=911.968 | | E(DIHE)=2276.620 E(IMPR)=229.686 E(VDW )=1043.816 E(ELEC)=-19737.918 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=38.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11818.590 E(kin)=2510.958 temperature=175.386 | | Etotal =-14329.548 grad(E)=21.233 E(BOND)=1198.947 E(ANGL)=814.209 | | E(DIHE)=2277.641 E(IMPR)=198.899 E(VDW )=1005.405 E(ELEC)=-19874.546 | | E(HARM)=0.000 E(CDIH)=19.976 E(NCS )=0.000 E(NOE )=29.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11687.206 E(kin)=2551.992 temperature=178.253 | | Etotal =-14239.198 grad(E)=21.527 E(BOND)=1175.392 E(ANGL)=833.527 | | E(DIHE)=2273.750 E(IMPR)=204.591 E(VDW )=1049.396 E(ELEC)=-19831.146 | | E(HARM)=0.000 E(CDIH)=17.821 E(NCS )=0.000 E(NOE )=37.470 | | 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 50 steps ----------------------- | E(kin)+E(total)=117.227 E(kin)=33.566 temperature=2.345 | | Etotal =91.404 grad(E)=0.263 E(BOND)=32.181 E(ANGL)=20.046 | | E(DIHE)=3.224 E(IMPR)=9.998 E(VDW )=15.590 E(ELEC)=66.547 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=4.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11828.006 E(kin)=2518.560 temperature=175.917 | | Etotal =-14346.565 grad(E)=21.244 E(BOND)=1202.899 E(ANGL)=801.958 | | E(DIHE)=2283.550 E(IMPR)=189.474 E(VDW )=1015.334 E(ELEC)=-19894.536 | | E(HARM)=0.000 E(CDIH)=17.549 E(NCS )=0.000 E(NOE )=37.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11816.819 E(kin)=2507.030 temperature=175.112 | | Etotal =-14323.849 grad(E)=21.239 E(BOND)=1162.636 E(ANGL)=809.833 | | E(DIHE)=2273.014 E(IMPR)=193.924 E(VDW )=1014.931 E(ELEC)=-19834.348 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=38.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.201 E(kin)=21.031 temperature=1.469 | | Etotal =23.214 grad(E)=0.194 E(BOND)=29.728 E(ANGL)=16.314 | | E(DIHE)=5.362 E(IMPR)=10.083 E(VDW )=17.840 E(ELEC)=31.953 | | E(HARM)=0.000 E(CDIH)=2.867 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 100 steps ----------------------------- | E(kin)+E(total)=-11752.013 E(kin)=2529.511 temperature=176.682 | | Etotal =-14281.524 grad(E)=21.383 E(BOND)=1169.014 E(ANGL)=821.680 | | E(DIHE)=2273.382 E(IMPR)=199.257 E(VDW )=1032.163 E(ELEC)=-19832.747 | | E(HARM)=0.000 E(CDIH)=17.655 E(NCS )=0.000 E(NOE )=38.071 | | 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 100 steps ----------------------- | E(kin)+E(total)=105.572 E(kin)=35.915 temperature=2.509 | | Etotal =78.982 grad(E)=0.272 E(BOND)=31.629 E(ANGL)=21.780 | | E(DIHE)=4.439 E(IMPR)=11.369 E(VDW )=24.034 E(ELEC)=52.224 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=4.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11861.430 E(kin)=2515.656 temperature=175.715 | | Etotal =-14377.086 grad(E)=21.220 E(BOND)=1151.674 E(ANGL)=796.973 | | E(DIHE)=2266.897 E(IMPR)=187.592 E(VDW )=1046.600 E(ELEC)=-19890.005 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=42.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11882.463 E(kin)=2509.932 temperature=175.315 | | Etotal =-14392.395 grad(E)=21.079 E(BOND)=1150.042 E(ANGL)=794.614 | | E(DIHE)=2270.157 E(IMPR)=194.616 E(VDW )=1040.841 E(ELEC)=-19898.843 | | E(HARM)=0.000 E(CDIH)=17.075 E(NCS )=0.000 E(NOE )=39.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.320 E(kin)=24.080 temperature=1.682 | | Etotal =24.401 grad(E)=0.165 E(BOND)=29.114 E(ANGL)=12.153 | | E(DIHE)=6.801 E(IMPR)=7.803 E(VDW )=7.565 E(ELEC)=39.422 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=2.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11795.496 E(kin)=2522.985 temperature=176.226 | | Etotal =-14318.481 grad(E)=21.281 E(BOND)=1162.690 E(ANGL)=812.658 | | E(DIHE)=2272.307 E(IMPR)=197.710 E(VDW )=1035.056 E(ELEC)=-19854.779 | | E(HARM)=0.000 E(CDIH)=17.462 E(NCS )=0.000 E(NOE )=38.415 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.599 E(kin)=33.740 temperature=2.357 | | Etotal =84.196 grad(E)=0.281 E(BOND)=32.085 E(ANGL)=22.984 | | E(DIHE)=5.556 E(IMPR)=10.548 E(VDW )=20.516 E(ELEC)=57.507 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=3.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11872.421 E(kin)=2520.816 temperature=176.075 | | Etotal =-14393.237 grad(E)=21.064 E(BOND)=1149.382 E(ANGL)=815.309 | | E(DIHE)=2281.916 E(IMPR)=203.448 E(VDW )=1088.490 E(ELEC)=-19985.498 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=35.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11880.374 E(kin)=2506.501 temperature=175.075 | | Etotal =-14386.875 grad(E)=21.080 E(BOND)=1151.491 E(ANGL)=797.481 | | E(DIHE)=2278.885 E(IMPR)=193.267 E(VDW )=1063.133 E(ELEC)=-19926.577 | | E(HARM)=0.000 E(CDIH)=17.847 E(NCS )=0.000 E(NOE )=37.598 | | 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)=6.627 E(kin)=13.263 temperature=0.926 | | Etotal =12.856 grad(E)=0.090 E(BOND)=29.652 E(ANGL)=9.632 | | E(DIHE)=5.325 E(IMPR)=6.281 E(VDW )=17.099 E(ELEC)=39.331 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=2.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11816.715 E(kin)=2518.864 temperature=175.939 | | Etotal =-14335.579 grad(E)=21.231 E(BOND)=1159.890 E(ANGL)=808.863 | | E(DIHE)=2273.951 E(IMPR)=196.599 E(VDW )=1042.075 E(ELEC)=-19872.728 | | E(HARM)=0.000 E(CDIH)=17.558 E(NCS )=0.000 E(NOE )=38.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.420 E(kin)=30.801 temperature=2.151 | | Etotal =78.963 grad(E)=0.262 E(BOND)=31.866 E(ANGL)=21.508 | | E(DIHE)=6.193 E(IMPR)=9.849 E(VDW )=23.164 E(ELEC)=61.916 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=3.621 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.01318 0.01225 -0.01080 ang. mom. [amu A/ps] : -10700.62457-181742.15242 177951.57778 kin. ener. [Kcal/mol] : 0.12643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-12174.503 E(kin)=2186.645 temperature=152.734 | | Etotal =-14361.148 grad(E)=21.230 E(BOND)=1139.945 E(ANGL)=848.738 | | E(DIHE)=2281.916 E(IMPR)=211.544 E(VDW )=1088.490 E(ELEC)=-19985.498 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=35.320 | | 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 655040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12618.352 E(kin)=2177.908 temperature=152.123 | | Etotal =-14796.259 grad(E)=19.920 E(BOND)=1069.802 E(ANGL)=719.619 | | E(DIHE)=2266.948 E(IMPR)=185.737 E(VDW )=1118.324 E(ELEC)=-20214.789 | | E(HARM)=0.000 E(CDIH)=19.614 E(NCS )=0.000 E(NOE )=38.485 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12442.919 E(kin)=2201.506 temperature=153.772 | | Etotal =-14644.425 grad(E)=20.278 E(BOND)=1098.371 E(ANGL)=756.740 | | E(DIHE)=2278.952 E(IMPR)=188.165 E(VDW )=1065.420 E(ELEC)=-20087.605 | | E(HARM)=0.000 E(CDIH)=19.062 E(NCS )=0.000 E(NOE )=36.469 | | 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)=130.980 E(kin)=23.722 temperature=1.657 | | Etotal =112.199 grad(E)=0.341 E(BOND)=25.876 E(ANGL)=29.222 | | E(DIHE)=5.740 E(IMPR)=9.798 E(VDW )=30.092 E(ELEC)=78.903 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=2.153 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12682.595 E(kin)=2152.545 temperature=150.352 | | Etotal =-14835.140 grad(E)=19.626 E(BOND)=1106.838 E(ANGL)=717.878 | | E(DIHE)=2276.614 E(IMPR)=180.192 E(VDW )=1123.376 E(ELEC)=-20295.665 | | E(HARM)=0.000 E(CDIH)=19.789 E(NCS )=0.000 E(NOE )=35.839 | | 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)=-12664.831 E(kin)=2154.550 temperature=150.492 | | Etotal =-14819.381 grad(E)=19.754 E(BOND)=1079.747 E(ANGL)=725.626 | | E(DIHE)=2273.134 E(IMPR)=181.632 E(VDW )=1135.656 E(ELEC)=-20273.212 | | E(HARM)=0.000 E(CDIH)=18.536 E(NCS )=0.000 E(NOE )=39.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.413 E(kin)=14.559 temperature=1.017 | | Etotal =16.605 grad(E)=0.114 E(BOND)=19.887 E(ANGL)=13.652 | | E(DIHE)=5.659 E(IMPR)=6.708 E(VDW )=19.585 E(ELEC)=31.163 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=3.842 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12553.875 E(kin)=2178.028 temperature=152.132 | | Etotal =-14731.903 grad(E)=20.016 E(BOND)=1089.059 E(ANGL)=741.183 | | E(DIHE)=2276.043 E(IMPR)=184.899 E(VDW )=1100.538 E(ELEC)=-20180.408 | | E(HARM)=0.000 E(CDIH)=18.799 E(NCS )=0.000 E(NOE )=37.984 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.996 E(kin)=30.636 temperature=2.140 | | Etotal =118.679 grad(E)=0.365 E(BOND)=24.885 E(ANGL)=27.608 | | E(DIHE)=6.399 E(IMPR)=9.010 E(VDW )=43.334 E(ELEC)=110.503 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=3.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12717.386 E(kin)=2153.033 temperature=150.386 | | Etotal =-14870.419 grad(E)=19.577 E(BOND)=1101.527 E(ANGL)=725.426 | | E(DIHE)=2267.814 E(IMPR)=180.898 E(VDW )=1209.743 E(ELEC)=-20412.244 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=36.531 | | 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)=-12694.074 E(kin)=2151.776 temperature=150.298 | | Etotal =-14845.850 grad(E)=19.673 E(BOND)=1080.963 E(ANGL)=725.831 | | E(DIHE)=2271.458 E(IMPR)=178.742 E(VDW )=1157.364 E(ELEC)=-20317.818 | | E(HARM)=0.000 E(CDIH)=19.215 E(NCS )=0.000 E(NOE )=38.395 | | 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)=10.945 E(kin)=13.355 temperature=0.933 | | Etotal =18.111 grad(E)=0.158 E(BOND)=18.576 E(ANGL)=12.391 | | E(DIHE)=5.649 E(IMPR)=6.500 E(VDW )=30.961 E(ELEC)=40.349 | | E(HARM)=0.000 E(CDIH)=1.626 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12600.608 E(kin)=2169.278 temperature=151.521 | | Etotal =-14769.885 grad(E)=19.902 E(BOND)=1086.360 E(ANGL)=736.066 | | E(DIHE)=2274.515 E(IMPR)=182.846 E(VDW )=1119.480 E(ELEC)=-20226.211 | | E(HARM)=0.000 E(CDIH)=18.938 E(NCS )=0.000 E(NOE )=38.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.734 E(kin)=28.953 temperature=2.022 | | Etotal =111.285 grad(E)=0.351 E(BOND)=23.290 E(ANGL)=24.732 | | E(DIHE)=6.527 E(IMPR)=8.754 E(VDW )=47.843 E(ELEC)=113.486 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=3.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12706.890 E(kin)=2140.901 temperature=149.539 | | Etotal =-14847.791 grad(E)=19.802 E(BOND)=1117.643 E(ANGL)=740.967 | | E(DIHE)=2279.232 E(IMPR)=166.508 E(VDW )=1153.572 E(ELEC)=-20364.106 | | E(HARM)=0.000 E(CDIH)=17.834 E(NCS )=0.000 E(NOE )=40.559 | | 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)=-12711.935 E(kin)=2146.400 temperature=149.923 | | Etotal =-14858.335 grad(E)=19.622 E(BOND)=1077.132 E(ANGL)=723.463 | | E(DIHE)=2271.801 E(IMPR)=176.203 E(VDW )=1176.839 E(ELEC)=-20340.979 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=38.727 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.889 E(kin)=12.906 temperature=0.901 | | Etotal =17.419 grad(E)=0.144 E(BOND)=16.750 E(ANGL)=9.981 | | E(DIHE)=4.041 E(IMPR)=6.623 E(VDW )=27.934 E(ELEC)=38.246 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=2.615 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12628.440 E(kin)=2163.558 temperature=151.121 | | Etotal =-14791.998 grad(E)=19.832 E(BOND)=1084.053 E(ANGL)=732.915 | | E(DIHE)=2273.836 E(IMPR)=181.185 E(VDW )=1133.820 E(ELEC)=-20254.903 | | E(HARM)=0.000 E(CDIH)=18.823 E(NCS )=0.000 E(NOE )=38.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.213 E(kin)=27.722 temperature=1.936 | | Etotal =104.072 grad(E)=0.335 E(BOND)=22.202 E(ANGL)=22.660 | | E(DIHE)=6.117 E(IMPR)=8.758 E(VDW )=50.286 E(ELEC)=111.780 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=3.015 | | 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] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.00583 0.03079 -0.00194 ang. mom. [amu A/ps] : 54024.43502-139344.49287 10850.88397 kin. ener. [Kcal/mol] : 0.28291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-13024.387 E(kin)=1789.897 temperature=125.021 | | Etotal =-14814.284 grad(E)=19.993 E(BOND)=1117.643 E(ANGL)=769.656 | | E(DIHE)=2279.232 E(IMPR)=171.326 E(VDW )=1153.572 E(ELEC)=-20364.106 | | E(HARM)=0.000 E(CDIH)=17.834 E(NCS )=0.000 E(NOE )=40.559 | | 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 659438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13415.083 E(kin)=1813.133 temperature=126.644 | | Etotal =-15228.215 grad(E)=18.308 E(BOND)=1042.766 E(ANGL)=642.849 | | E(DIHE)=2273.660 E(IMPR)=163.343 E(VDW )=1226.892 E(ELEC)=-20626.800 | | E(HARM)=0.000 E(CDIH)=16.706 E(NCS )=0.000 E(NOE )=32.367 | | 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)=-13265.395 E(kin)=1837.599 temperature=128.353 | | Etotal =-15102.994 grad(E)=18.500 E(BOND)=1021.097 E(ANGL)=660.118 | | E(DIHE)=2271.900 E(IMPR)=169.306 E(VDW )=1163.835 E(ELEC)=-20443.076 | | E(HARM)=0.000 E(CDIH)=18.162 E(NCS )=0.000 E(NOE )=35.664 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.992 E(kin)=26.834 temperature=1.874 | | Etotal =100.303 grad(E)=0.449 E(BOND)=26.236 E(ANGL)=24.615 | | E(DIHE)=5.189 E(IMPR)=4.836 E(VDW )=35.692 E(ELEC)=91.296 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=2.576 | | 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 659939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13491.864 E(kin)=1789.739 temperature=125.010 | | Etotal =-15281.603 grad(E)=17.848 E(BOND)=1010.205 E(ANGL)=635.532 | | E(DIHE)=2276.055 E(IMPR)=156.325 E(VDW )=1234.405 E(ELEC)=-20648.867 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=36.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13459.420 E(kin)=1797.793 temperature=125.573 | | Etotal =-15257.213 grad(E)=18.022 E(BOND)=1000.244 E(ANGL)=635.600 | | E(DIHE)=2274.504 E(IMPR)=159.244 E(VDW )=1238.099 E(ELEC)=-20618.014 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=35.060 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.152 E(kin)=14.836 temperature=1.036 | | Etotal =20.840 grad(E)=0.216 E(BOND)=18.870 E(ANGL)=10.343 | | E(DIHE)=2.886 E(IMPR)=7.635 E(VDW )=8.621 E(ELEC)=16.862 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=1.878 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13362.407 E(kin)=1817.696 temperature=126.963 | | Etotal =-15180.103 grad(E)=18.261 E(BOND)=1010.670 E(ANGL)=647.859 | | E(DIHE)=2273.202 E(IMPR)=164.275 E(VDW )=1200.967 E(ELEC)=-20530.545 | | E(HARM)=0.000 E(CDIH)=18.106 E(NCS )=0.000 E(NOE )=35.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.071 E(kin)=29.432 temperature=2.056 | | Etotal =105.799 grad(E)=0.426 E(BOND)=25.118 E(ANGL)=22.510 | | E(DIHE)=4.396 E(IMPR)=8.133 E(VDW )=45.309 E(ELEC)=109.364 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=2.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13484.836 E(kin)=1791.663 temperature=125.145 | | Etotal =-15276.498 grad(E)=18.050 E(BOND)=995.687 E(ANGL)=620.732 | | E(DIHE)=2267.793 E(IMPR)=168.833 E(VDW )=1170.013 E(ELEC)=-20556.803 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=36.994 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13498.408 E(kin)=1789.184 temperature=124.972 | | Etotal =-15287.592 grad(E)=17.921 E(BOND)=987.148 E(ANGL)=628.866 | | E(DIHE)=2267.382 E(IMPR)=161.810 E(VDW )=1189.725 E(ELEC)=-20578.879 | | E(HARM)=0.000 E(CDIH)=17.623 E(NCS )=0.000 E(NOE )=38.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.054 E(kin)=13.763 temperature=0.961 | | Etotal =17.382 grad(E)=0.149 E(BOND)=19.435 E(ANGL)=11.936 | | E(DIHE)=4.481 E(IMPR)=6.252 E(VDW )=21.675 E(ELEC)=33.931 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=1.540 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13407.741 E(kin)=1808.192 temperature=126.299 | | Etotal =-15215.933 grad(E)=18.148 E(BOND)=1002.830 E(ANGL)=641.528 | | E(DIHE)=2271.262 E(IMPR)=163.453 E(VDW )=1197.220 E(ELEC)=-20546.656 | | E(HARM)=0.000 E(CDIH)=17.945 E(NCS )=0.000 E(NOE )=36.486 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.855 E(kin)=28.658 temperature=2.002 | | Etotal =100.650 grad(E)=0.392 E(BOND)=25.874 E(ANGL)=21.575 | | E(DIHE)=5.206 E(IMPR)=7.647 E(VDW )=39.412 E(ELEC)=94.216 | | E(HARM)=0.000 E(CDIH)=1.999 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 | ------------------------------------------------------------------------------- NBONDS: found 660734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13492.018 E(kin)=1799.825 temperature=125.715 | | Etotal =-15291.843 grad(E)=17.985 E(BOND)=1008.009 E(ANGL)=637.610 | | E(DIHE)=2278.675 E(IMPR)=162.762 E(VDW )=1217.510 E(ELEC)=-20643.251 | | E(HARM)=0.000 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=33.909 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13485.601 E(kin)=1790.643 temperature=125.074 | | Etotal =-15276.244 grad(E)=17.934 E(BOND)=990.010 E(ANGL)=632.555 | | E(DIHE)=2273.626 E(IMPR)=160.864 E(VDW )=1222.580 E(ELEC)=-20609.407 | | E(HARM)=0.000 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=38.110 | | 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)=10.197 E(kin)=12.225 temperature=0.854 | | Etotal =15.561 grad(E)=0.146 E(BOND)=17.518 E(ANGL)=10.047 | | E(DIHE)=4.269 E(IMPR)=5.569 E(VDW )=15.630 E(ELEC)=30.683 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=5.056 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13427.206 E(kin)=1803.805 temperature=125.993 | | Etotal =-15231.011 grad(E)=18.094 E(BOND)=999.625 E(ANGL)=639.285 | | E(DIHE)=2271.853 E(IMPR)=162.806 E(VDW )=1203.560 E(ELEC)=-20562.344 | | E(HARM)=0.000 E(CDIH)=17.313 E(NCS )=0.000 E(NOE )=36.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.726 E(kin)=26.666 temperature=1.863 | | Etotal =91.326 grad(E)=0.360 E(BOND)=24.691 E(ANGL)=19.734 | | E(DIHE)=5.092 E(IMPR)=7.271 E(VDW )=36.697 E(ELEC)=87.356 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=3.458 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.00014 0.01032 -0.00362 ang. mom. [amu A/ps] :-240506.83919 100250.47459 -18645.66025 kin. ener. [Kcal/mol] : 0.03436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-13839.033 E(kin)=1429.005 temperature=99.814 | | Etotal =-15268.038 grad(E)=18.129 E(BOND)=1008.009 E(ANGL)=661.415 | | E(DIHE)=2278.675 E(IMPR)=162.762 E(VDW )=1217.510 E(ELEC)=-20643.251 | | E(HARM)=0.000 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=33.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14226.878 E(kin)=1450.762 temperature=101.333 | | Etotal =-15677.640 grad(E)=16.285 E(BOND)=910.066 E(ANGL)=546.837 | | E(DIHE)=2279.589 E(IMPR)=148.238 E(VDW )=1233.566 E(ELEC)=-20853.966 | | E(HARM)=0.000 E(CDIH)=21.040 E(NCS )=0.000 E(NOE )=36.990 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14074.741 E(kin)=1479.121 temperature=103.314 | | Etotal =-15553.861 grad(E)=16.736 E(BOND)=918.939 E(ANGL)=562.520 | | E(DIHE)=2283.155 E(IMPR)=151.615 E(VDW )=1192.056 E(ELEC)=-20714.555 | | E(HARM)=0.000 E(CDIH)=17.748 E(NCS )=0.000 E(NOE )=34.661 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.552 E(kin)=25.892 temperature=1.808 | | Etotal =100.006 grad(E)=0.425 E(BOND)=25.693 E(ANGL)=23.777 | | E(DIHE)=4.320 E(IMPR)=6.292 E(VDW )=18.241 E(ELEC)=72.999 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=1.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14298.341 E(kin)=1450.327 temperature=101.303 | | Etotal =-15748.669 grad(E)=15.934 E(BOND)=945.847 E(ANGL)=534.988 | | E(DIHE)=2282.610 E(IMPR)=135.373 E(VDW )=1364.163 E(ELEC)=-21066.700 | | E(HARM)=0.000 E(CDIH)=15.647 E(NCS )=0.000 E(NOE )=39.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14261.665 E(kin)=1440.023 temperature=100.583 | | Etotal =-15701.687 grad(E)=16.250 E(BOND)=908.204 E(ANGL)=554.165 | | E(DIHE)=2276.413 E(IMPR)=144.544 E(VDW )=1300.884 E(ELEC)=-20939.400 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=37.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.064 E(kin)=13.960 temperature=0.975 | | Etotal =28.615 grad(E)=0.261 E(BOND)=20.657 E(ANGL)=12.873 | | E(DIHE)=2.955 E(IMPR)=6.518 E(VDW )=35.761 E(ELEC)=63.472 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=2.364 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14168.203 E(kin)=1459.572 temperature=101.949 | | Etotal =-15627.774 grad(E)=16.493 E(BOND)=913.571 E(ANGL)=558.342 | | E(DIHE)=2279.784 E(IMPR)=148.079 E(VDW )=1246.470 E(ELEC)=-20826.978 | | E(HARM)=0.000 E(CDIH)=16.843 E(NCS )=0.000 E(NOE )=36.114 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.765 E(kin)=28.545 temperature=1.994 | | Etotal =104.274 grad(E)=0.428 E(BOND)=23.921 E(ANGL)=19.570 | | E(DIHE)=5.006 E(IMPR)=7.317 E(VDW )=61.373 E(ELEC)=131.596 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=2.353 | | 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 662856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14293.032 E(kin)=1438.088 temperature=100.448 | | Etotal =-15731.120 grad(E)=16.068 E(BOND)=941.490 E(ANGL)=526.305 | | E(DIHE)=2273.010 E(IMPR)=145.255 E(VDW )=1400.479 E(ELEC)=-21072.081 | | E(HARM)=0.000 E(CDIH)=20.201 E(NCS )=0.000 E(NOE )=34.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14304.925 E(kin)=1430.950 temperature=99.950 | | Etotal =-15735.875 grad(E)=16.126 E(BOND)=905.236 E(ANGL)=545.804 | | E(DIHE)=2274.991 E(IMPR)=145.138 E(VDW )=1401.183 E(ELEC)=-21059.673 | | E(HARM)=0.000 E(CDIH)=17.143 E(NCS )=0.000 E(NOE )=34.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.136 E(kin)=16.547 temperature=1.156 | | Etotal =20.735 grad(E)=0.240 E(BOND)=19.078 E(ANGL)=12.322 | | E(DIHE)=3.197 E(IMPR)=4.886 E(VDW )=16.677 E(ELEC)=20.014 | | E(HARM)=0.000 E(CDIH)=1.795 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14213.777 E(kin)=1450.031 temperature=101.282 | | Etotal =-15663.808 grad(E)=16.371 E(BOND)=910.793 E(ANGL)=554.163 | | E(DIHE)=2278.186 E(IMPR)=147.099 E(VDW )=1298.041 E(ELEC)=-20904.543 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=35.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.475 E(kin)=28.575 temperature=1.996 | | Etotal =99.944 grad(E)=0.414 E(BOND)=22.765 E(ANGL)=18.463 | | E(DIHE)=5.022 E(IMPR)=6.751 E(VDW )=89.011 E(ELEC)=153.985 | | E(HARM)=0.000 E(CDIH)=1.999 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 | ------------------------------------------------------------------------------- NBONDS: found 663247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14275.890 E(kin)=1428.654 temperature=99.789 | | Etotal =-15704.545 grad(E)=16.233 E(BOND)=928.087 E(ANGL)=569.263 | | E(DIHE)=2277.814 E(IMPR)=142.984 E(VDW )=1281.851 E(ELEC)=-20956.158 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=36.783 | | 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)=-14292.981 E(kin)=1429.532 temperature=99.851 | | Etotal =-15722.512 grad(E)=16.144 E(BOND)=906.824 E(ANGL)=540.297 | | E(DIHE)=2274.325 E(IMPR)=147.967 E(VDW )=1316.502 E(ELEC)=-20960.651 | | E(HARM)=0.000 E(CDIH)=16.927 E(NCS )=0.000 E(NOE )=35.296 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.263 E(kin)=11.794 temperature=0.824 | | Etotal =14.643 grad(E)=0.219 E(BOND)=20.883 E(ANGL)=12.634 | | E(DIHE)=2.583 E(IMPR)=4.261 E(VDW )=40.745 E(ELEC)=41.490 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=3.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14233.578 E(kin)=1444.906 temperature=100.924 | | Etotal =-15678.484 grad(E)=16.314 E(BOND)=909.801 E(ANGL)=550.696 | | E(DIHE)=2277.221 E(IMPR)=147.316 E(VDW )=1302.656 E(ELEC)=-20918.570 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=35.456 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.694 E(kin)=26.943 temperature=1.882 | | Etotal =90.507 grad(E)=0.387 E(BOND)=22.376 E(ANGL)=18.210 | | E(DIHE)=4.835 E(IMPR)=6.234 E(VDW )=80.132 E(ELEC)=137.128 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=2.903 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.00919 -0.02233 0.02328 ang. mom. [amu A/ps] : 12992.90455 -4726.32050 -46577.05053 kin. ener. [Kcal/mol] : 0.32290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-14632.249 E(kin)=1072.296 temperature=74.898 | | Etotal =-15704.545 grad(E)=16.233 E(BOND)=928.087 E(ANGL)=569.263 | | E(DIHE)=2277.814 E(IMPR)=142.984 E(VDW )=1281.851 E(ELEC)=-20956.158 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=36.783 | | 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 663121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15023.396 E(kin)=1091.349 temperature=76.229 | | Etotal =-16114.745 grad(E)=14.314 E(BOND)=844.233 E(ANGL)=468.708 | | E(DIHE)=2258.746 E(IMPR)=121.342 E(VDW )=1363.172 E(ELEC)=-21226.141 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=35.707 | | 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)=-14877.425 E(kin)=1121.594 temperature=78.342 | | Etotal =-15999.019 grad(E)=14.651 E(BOND)=839.462 E(ANGL)=487.238 | | E(DIHE)=2266.984 E(IMPR)=131.197 E(VDW )=1297.259 E(ELEC)=-21074.442 | | E(HARM)=0.000 E(CDIH)=17.154 E(NCS )=0.000 E(NOE )=36.131 | | 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 50 steps ----------------------- | E(kin)+E(total)=122.019 E(kin)=25.852 temperature=1.806 | | Etotal =102.490 grad(E)=0.443 E(BOND)=22.773 E(ANGL)=20.699 | | E(DIHE)=5.185 E(IMPR)=5.741 E(VDW )=32.213 E(ELEC)=88.287 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=2.896 | | 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 663632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15067.432 E(kin)=1072.239 temperature=74.894 | | Etotal =-16139.671 grad(E)=13.977 E(BOND)=851.856 E(ANGL)=453.305 | | E(DIHE)=2270.131 E(IMPR)=121.566 E(VDW )=1419.710 E(ELEC)=-21308.945 | | E(HARM)=0.000 E(CDIH)=17.999 E(NCS )=0.000 E(NOE )=34.708 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15051.491 E(kin)=1078.267 temperature=75.315 | | Etotal =-16129.758 grad(E)=14.142 E(BOND)=821.837 E(ANGL)=469.410 | | E(DIHE)=2265.368 E(IMPR)=123.409 E(VDW )=1411.108 E(ELEC)=-21274.741 | | E(HARM)=0.000 E(CDIH)=17.520 E(NCS )=0.000 E(NOE )=36.332 | | 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)=12.273 E(kin)=11.326 temperature=0.791 | | Etotal =14.885 grad(E)=0.185 E(BOND)=21.687 E(ANGL)=8.170 | | E(DIHE)=4.570 E(IMPR)=4.617 E(VDW )=23.816 E(ELEC)=40.730 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=0.703 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14964.458 E(kin)=1099.931 temperature=76.828 | | Etotal =-16064.389 grad(E)=14.396 E(BOND)=830.649 E(ANGL)=478.324 | | E(DIHE)=2266.176 E(IMPR)=127.303 E(VDW )=1354.183 E(ELEC)=-21174.591 | | E(HARM)=0.000 E(CDIH)=17.337 E(NCS )=0.000 E(NOE )=36.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.860 E(kin)=29.455 temperature=2.057 | | Etotal =98.164 grad(E)=0.424 E(BOND)=23.919 E(ANGL)=18.085 | | E(DIHE)=4.953 E(IMPR)=6.504 E(VDW )=63.583 E(ELEC)=121.477 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15079.553 E(kin)=1085.358 temperature=75.811 | | Etotal =-16164.911 grad(E)=13.984 E(BOND)=839.526 E(ANGL)=457.634 | | E(DIHE)=2259.583 E(IMPR)=124.677 E(VDW )=1373.455 E(ELEC)=-21275.522 | | E(HARM)=0.000 E(CDIH)=22.020 E(NCS )=0.000 E(NOE )=33.718 | | 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)=-15068.586 E(kin)=1075.648 temperature=75.132 | | Etotal =-16144.233 grad(E)=14.109 E(BOND)=821.717 E(ANGL)=471.453 | | E(DIHE)=2260.695 E(IMPR)=122.619 E(VDW )=1395.944 E(ELEC)=-21270.073 | | E(HARM)=0.000 E(CDIH)=17.809 E(NCS )=0.000 E(NOE )=35.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.643 E(kin)=8.340 temperature=0.583 | | Etotal =10.560 grad(E)=0.141 E(BOND)=22.386 E(ANGL)=7.804 | | E(DIHE)=3.828 E(IMPR)=4.109 E(VDW )=15.799 E(ELEC)=22.239 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=2.047 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14999.167 E(kin)=1091.836 temperature=76.263 | | Etotal =-16091.003 grad(E)=14.300 E(BOND)=827.672 E(ANGL)=476.034 | | E(DIHE)=2264.349 E(IMPR)=125.741 E(VDW )=1368.103 E(ELEC)=-21206.419 | | E(HARM)=0.000 E(CDIH)=17.494 E(NCS )=0.000 E(NOE )=36.022 | | 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)=111.728 E(kin)=27.067 temperature=1.891 | | Etotal =88.758 grad(E)=0.381 E(BOND)=23.795 E(ANGL)=15.774 | | E(DIHE)=5.284 E(IMPR)=6.221 E(VDW )=56.267 E(ELEC)=109.675 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=2.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15051.213 E(kin)=1064.278 temperature=74.338 | | Etotal =-16115.491 grad(E)=14.292 E(BOND)=848.193 E(ANGL)=492.627 | | E(DIHE)=2266.100 E(IMPR)=126.222 E(VDW )=1316.248 E(ELEC)=-21216.066 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=35.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15061.755 E(kin)=1070.037 temperature=74.740 | | Etotal =-16131.792 grad(E)=14.132 E(BOND)=817.497 E(ANGL)=473.931 | | E(DIHE)=2264.678 E(IMPR)=121.328 E(VDW )=1349.554 E(ELEC)=-21210.783 | | E(HARM)=0.000 E(CDIH)=17.713 E(NCS )=0.000 E(NOE )=34.290 | | 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)=13.908 E(kin)=7.543 temperature=0.527 | | Etotal =14.427 grad(E)=0.116 E(BOND)=22.831 E(ANGL)=7.457 | | E(DIHE)=3.505 E(IMPR)=3.580 E(VDW )=17.811 E(ELEC)=28.838 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=2.306 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15014.814 E(kin)=1086.386 temperature=75.882 | | Etotal =-16101.201 grad(E)=14.258 E(BOND)=825.128 E(ANGL)=475.508 | | E(DIHE)=2264.431 E(IMPR)=124.638 E(VDW )=1363.466 E(ELEC)=-21207.510 | | E(HARM)=0.000 E(CDIH)=17.549 E(NCS )=0.000 E(NOE )=35.589 | | 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 200 steps ----------------------- | E(kin)+E(total)=100.723 E(kin)=25.550 temperature=1.785 | | Etotal =79.199 grad(E)=0.343 E(BOND)=23.966 E(ANGL)=14.190 | | E(DIHE)=4.902 E(IMPR)=5.990 E(VDW )=50.183 E(ELEC)=96.088 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 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] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : 0.00632 -0.01488 0.00525 ang. mom. [amu A/ps] : 50281.89054 9680.05780 53250.05618 kin. ener. [Kcal/mol] : 0.08295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-15410.601 E(kin)=704.890 temperature=49.235 | | Etotal =-16115.491 grad(E)=14.292 E(BOND)=848.193 E(ANGL)=492.627 | | E(DIHE)=2266.100 E(IMPR)=126.222 E(VDW )=1316.248 E(ELEC)=-21216.066 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=35.425 | | 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 665469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15802.036 E(kin)=735.295 temperature=51.359 | | Etotal =-16537.331 grad(E)=11.435 E(BOND)=753.681 E(ANGL)=390.349 | | E(DIHE)=2255.695 E(IMPR)=105.405 E(VDW )=1410.239 E(ELEC)=-21504.479 | | E(HARM)=0.000 E(CDIH)=19.131 E(NCS )=0.000 E(NOE )=32.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15654.345 E(kin)=763.704 temperature=53.344 | | Etotal =-16418.049 grad(E)=12.118 E(BOND)=748.562 E(ANGL)=412.970 | | E(DIHE)=2261.946 E(IMPR)=107.931 E(VDW )=1343.911 E(ELEC)=-21343.664 | | E(HARM)=0.000 E(CDIH)=16.066 E(NCS )=0.000 E(NOE )=34.228 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.930 E(kin)=26.861 temperature=1.876 | | Etotal =102.172 grad(E)=0.591 E(BOND)=26.663 E(ANGL)=20.800 | | E(DIHE)=4.802 E(IMPR)=3.811 E(VDW )=35.285 E(ELEC)=98.675 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=3.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15847.153 E(kin)=706.755 temperature=49.366 | | Etotal =-16553.908 grad(E)=11.347 E(BOND)=765.322 E(ANGL)=389.882 | | E(DIHE)=2260.033 E(IMPR)=101.369 E(VDW )=1469.579 E(ELEC)=-21589.718 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=34.130 | | 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)=-15828.259 E(kin)=720.597 temperature=50.333 | | Etotal =-16548.856 grad(E)=11.467 E(BOND)=736.842 E(ANGL)=390.803 | | E(DIHE)=2256.855 E(IMPR)=104.066 E(VDW )=1450.531 E(ELEC)=-21539.393 | | E(HARM)=0.000 E(CDIH)=17.521 E(NCS )=0.000 E(NOE )=33.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.821 E(kin)=10.983 temperature=0.767 | | Etotal =16.712 grad(E)=0.281 E(BOND)=21.676 E(ANGL)=8.366 | | E(DIHE)=2.875 E(IMPR)=2.819 E(VDW )=14.285 E(ELEC)=31.808 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15741.302 E(kin)=742.151 temperature=51.838 | | Etotal =-16483.452 grad(E)=11.792 E(BOND)=742.702 E(ANGL)=401.887 | | E(DIHE)=2259.401 E(IMPR)=105.999 E(VDW )=1397.221 E(ELEC)=-21441.529 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=34.074 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.348 E(kin)=29.760 temperature=2.079 | | Etotal =98.167 grad(E)=0.565 E(BOND)=24.994 E(ANGL)=19.343 | | E(DIHE)=4.706 E(IMPR)=3.869 E(VDW )=59.720 E(ELEC)=122.277 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=2.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15839.157 E(kin)=715.067 temperature=49.946 | | Etotal =-16554.224 grad(E)=11.285 E(BOND)=749.804 E(ANGL)=384.068 | | E(DIHE)=2261.438 E(IMPR)=102.257 E(VDW )=1425.704 E(ELEC)=-21525.146 | | E(HARM)=0.000 E(CDIH)=16.779 E(NCS )=0.000 E(NOE )=30.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15840.190 E(kin)=715.007 temperature=49.942 | | Etotal =-16555.197 grad(E)=11.415 E(BOND)=732.679 E(ANGL)=388.645 | | E(DIHE)=2263.342 E(IMPR)=102.314 E(VDW )=1457.446 E(ELEC)=-21549.727 | | E(HARM)=0.000 E(CDIH)=16.921 E(NCS )=0.000 E(NOE )=33.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.041 E(kin)=7.459 temperature=0.521 | | Etotal =8.075 grad(E)=0.149 E(BOND)=18.919 E(ANGL)=7.701 | | E(DIHE)=1.153 E(IMPR)=2.696 E(VDW )=16.545 E(ELEC)=24.402 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=1.583 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15774.265 E(kin)=733.103 temperature=51.206 | | Etotal =-16507.367 grad(E)=11.667 E(BOND)=739.361 E(ANGL)=397.473 | | E(DIHE)=2260.714 E(IMPR)=104.770 E(VDW )=1417.296 E(ELEC)=-21477.595 | | E(HARM)=0.000 E(CDIH)=16.836 E(NCS )=0.000 E(NOE )=33.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.263 E(kin)=27.797 temperature=1.942 | | Etotal =87.121 grad(E)=0.502 E(BOND)=23.624 E(ANGL)=17.555 | | E(DIHE)=4.319 E(IMPR)=3.927 E(VDW )=57.227 E(ELEC)=112.995 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=2.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15805.991 E(kin)=702.111 temperature=49.041 | | Etotal =-16508.102 grad(E)=11.679 E(BOND)=766.696 E(ANGL)=396.746 | | E(DIHE)=2268.446 E(IMPR)=104.772 E(VDW )=1377.741 E(ELEC)=-21474.351 | | E(HARM)=0.000 E(CDIH)=17.230 E(NCS )=0.000 E(NOE )=34.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15827.734 E(kin)=711.736 temperature=49.714 | | Etotal =-16539.470 grad(E)=11.461 E(BOND)=731.607 E(ANGL)=389.788 | | E(DIHE)=2262.849 E(IMPR)=105.002 E(VDW )=1390.594 E(ELEC)=-21468.988 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=33.690 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.682 E(kin)=5.140 temperature=0.359 | | Etotal =12.323 grad(E)=0.102 E(BOND)=19.638 E(ANGL)=5.394 | | E(DIHE)=2.378 E(IMPR)=2.282 E(VDW )=14.137 E(ELEC)=22.644 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=1.539 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15787.632 E(kin)=727.761 temperature=50.833 | | Etotal =-16515.393 grad(E)=11.615 E(BOND)=737.422 E(ANGL)=395.552 | | E(DIHE)=2261.248 E(IMPR)=104.828 E(VDW )=1410.620 E(ELEC)=-21475.443 | | E(HARM)=0.000 E(CDIH)=16.624 E(NCS )=0.000 E(NOE )=33.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.353 E(kin)=25.918 temperature=1.810 | | Etotal =76.966 grad(E)=0.447 E(BOND)=22.941 E(ANGL)=15.795 | | E(DIHE)=4.032 E(IMPR)=3.589 E(VDW )=51.379 E(ELEC)=98.580 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.012 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 velocity [A/ps] : -0.00202 0.00962 0.01184 ang. mom. [amu A/ps] : 39464.55463 -40649.77207 4342.89864 kin. ener. [Kcal/mol] : 0.06796 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81623 17.31093 18.31184 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)=-16148.933 E(kin)=359.169 temperature=25.087 | | Etotal =-16508.102 grad(E)=11.679 E(BOND)=766.696 E(ANGL)=396.746 | | E(DIHE)=2268.446 E(IMPR)=104.772 E(VDW )=1377.741 E(ELEC)=-21474.351 | | E(HARM)=0.000 E(CDIH)=17.230 E(NCS )=0.000 E(NOE )=34.617 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16555.303 E(kin)=371.103 temperature=25.921 | | Etotal =-16926.406 grad(E)=8.095 E(BOND)=663.217 E(ANGL)=306.696 | | E(DIHE)=2263.461 E(IMPR)=84.903 E(VDW )=1437.407 E(ELEC)=-21727.656 | | E(HARM)=0.000 E(CDIH)=14.870 E(NCS )=0.000 E(NOE )=30.695 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16408.965 E(kin)=407.334 temperature=28.452 | | Etotal =-16816.299 grad(E)=8.819 E(BOND)=658.881 E(ANGL)=323.901 | | E(DIHE)=2262.301 E(IMPR)=90.828 E(VDW )=1384.460 E(ELEC)=-21584.401 | | E(HARM)=0.000 E(CDIH)=15.638 E(NCS )=0.000 E(NOE )=32.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.255 E(kin)=28.381 temperature=1.982 | | Etotal =100.329 grad(E)=0.756 E(BOND)=23.065 E(ANGL)=18.585 | | E(DIHE)=3.013 E(IMPR)=3.233 E(VDW )=27.968 E(ELEC)=86.396 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16603.492 E(kin)=357.977 temperature=25.004 | | Etotal =-16961.469 grad(E)=7.760 E(BOND)=663.554 E(ANGL)=301.739 | | E(DIHE)=2257.891 E(IMPR)=83.487 E(VDW )=1515.592 E(ELEC)=-21829.879 | | E(HARM)=0.000 E(CDIH)=14.520 E(NCS )=0.000 E(NOE )=31.626 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16583.921 E(kin)=363.368 temperature=25.381 | | Etotal =-16947.289 grad(E)=7.927 E(BOND)=642.886 E(ANGL)=307.353 | | E(DIHE)=2261.792 E(IMPR)=83.330 E(VDW )=1489.316 E(ELEC)=-21779.751 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=32.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.025 E(kin)=7.023 temperature=0.491 | | Etotal =13.244 grad(E)=0.242 E(BOND)=16.475 E(ANGL)=5.547 | | E(DIHE)=1.696 E(IMPR)=1.466 E(VDW )=25.592 E(ELEC)=40.385 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=0.343 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16496.443 E(kin)=385.351 temperature=26.916 | | Etotal =-16881.794 grad(E)=8.373 E(BOND)=650.884 E(ANGL)=315.627 | | E(DIHE)=2262.047 E(IMPR)=87.079 E(VDW )=1436.888 E(ELEC)=-21682.076 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=32.065 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.827 E(kin)=30.177 temperature=2.108 | | Etotal =97.006 grad(E)=0.717 E(BOND)=21.579 E(ANGL)=16.017 | | E(DIHE)=2.458 E(IMPR)=4.511 E(VDW )=58.884 E(ELEC)=118.693 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.476 | | 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 668486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16595.282 E(kin)=363.130 temperature=25.364 | | Etotal =-16958.412 grad(E)=7.831 E(BOND)=658.466 E(ANGL)=307.218 | | E(DIHE)=2249.665 E(IMPR)=86.097 E(VDW )=1458.773 E(ELEC)=-21767.820 | | E(HARM)=0.000 E(CDIH)=17.154 E(NCS )=0.000 E(NOE )=32.036 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16601.813 E(kin)=357.138 temperature=24.946 | | Etotal =-16958.951 grad(E)=7.835 E(BOND)=642.857 E(ANGL)=307.738 | | E(DIHE)=2253.305 E(IMPR)=84.270 E(VDW )=1489.931 E(ELEC)=-21785.188 | | E(HARM)=0.000 E(CDIH)=16.216 E(NCS )=0.000 E(NOE )=31.918 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.707 E(kin)=5.161 temperature=0.360 | | Etotal =6.493 grad(E)=0.148 E(BOND)=14.897 E(ANGL)=4.023 | | E(DIHE)=3.034 E(IMPR)=2.029 E(VDW )=13.175 E(ELEC)=20.475 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=1.274 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16531.566 E(kin)=375.947 temperature=26.259 | | Etotal =-16907.513 grad(E)=8.194 E(BOND)=648.208 E(ANGL)=312.997 | | E(DIHE)=2259.133 E(IMPR)=86.143 E(VDW )=1454.569 E(ELEC)=-21716.447 | | E(HARM)=0.000 E(CDIH)=15.867 E(NCS )=0.000 E(NOE )=32.016 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.668 E(kin)=28.158 temperature=1.967 | | Etotal =87.238 grad(E)=0.644 E(BOND)=19.968 E(ANGL)=13.793 | | E(DIHE)=4.907 E(IMPR)=4.086 E(VDW )=54.723 E(ELEC)=109.062 | | E(HARM)=0.000 E(CDIH)=0.832 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 | ------------------------------------------------------------------------------- NBONDS: found 669143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16567.335 E(kin)=341.652 temperature=23.864 | | Etotal =-16908.987 grad(E)=8.331 E(BOND)=664.930 E(ANGL)=325.557 | | E(DIHE)=2251.371 E(IMPR)=89.011 E(VDW )=1384.573 E(ELEC)=-21672.001 | | E(HARM)=0.000 E(CDIH)=15.615 E(NCS )=0.000 E(NOE )=31.958 | | 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)=-16585.723 E(kin)=354.155 temperature=24.737 | | Etotal =-16939.878 grad(E)=7.926 E(BOND)=642.592 E(ANGL)=313.831 | | E(DIHE)=2251.173 E(IMPR)=85.520 E(VDW )=1415.406 E(ELEC)=-21695.854 | | E(HARM)=0.000 E(CDIH)=15.738 E(NCS )=0.000 E(NOE )=31.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.194 E(kin)=4.587 temperature=0.320 | | Etotal =11.777 grad(E)=0.153 E(BOND)=14.099 E(ANGL)=4.797 | | E(DIHE)=1.329 E(IMPR)=1.747 E(VDW )=22.986 E(ELEC)=33.963 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=1.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16545.105 E(kin)=370.499 temperature=25.879 | | Etotal =-16915.604 grad(E)=8.127 E(BOND)=646.804 E(ANGL)=313.206 | | E(DIHE)=2257.143 E(IMPR)=85.987 E(VDW )=1444.778 E(ELEC)=-21711.299 | | E(HARM)=0.000 E(CDIH)=15.835 E(NCS )=0.000 E(NOE )=31.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.457 E(kin)=26.248 temperature=1.833 | | Etotal =77.065 grad(E)=0.574 E(BOND)=18.832 E(ANGL)=12.189 | | E(DIHE)=5.512 E(IMPR)=3.654 E(VDW )=51.630 E(ELEC)=96.378 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=1.480 | | 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] : 9.81623 17.31093 18.31184 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= 14409 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16908.987 grad(E)=8.331 E(BOND)=664.930 E(ANGL)=325.557 | | E(DIHE)=2251.371 E(IMPR)=89.011 E(VDW )=1384.573 E(ELEC)=-21672.001 | | E(HARM)=0.000 E(CDIH)=15.615 E(NCS )=0.000 E(NOE )=31.958 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16917.164 grad(E)=8.026 E(BOND)=660.943 E(ANGL)=321.963 | | E(DIHE)=2251.383 E(IMPR)=88.207 E(VDW )=1384.501 E(ELEC)=-21671.696 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=31.954 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16976.945 grad(E)=5.571 E(BOND)=630.247 E(ANGL)=295.773 | | E(DIHE)=2251.533 E(IMPR)=83.274 E(VDW )=1383.947 E(ELEC)=-21668.948 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=31.922 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17021.993 grad(E)=4.978 E(BOND)=597.629 E(ANGL)=276.528 | | E(DIHE)=2252.038 E(IMPR)=85.307 E(VDW )=1383.349 E(ELEC)=-21663.722 | | E(HARM)=0.000 E(CDIH)=15.008 E(NCS )=0.000 E(NOE )=31.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17029.475 grad(E)=8.494 E(BOND)=575.356 E(ANGL)=272.236 | | E(DIHE)=2252.585 E(IMPR)=101.499 E(VDW )=1382.857 E(ELEC)=-21660.453 | | E(HARM)=0.000 E(CDIH)=14.793 E(NCS )=0.000 E(NOE )=31.652 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17044.216 grad(E)=4.121 E(BOND)=582.975 E(ANGL)=273.280 | | E(DIHE)=2252.309 E(IMPR)=79.495 E(VDW )=1383.019 E(ELEC)=-21661.919 | | E(HARM)=0.000 E(CDIH)=14.877 E(NCS )=0.000 E(NOE )=31.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17067.678 grad(E)=2.628 E(BOND)=570.000 E(ANGL)=267.865 | | E(DIHE)=2252.284 E(IMPR)=74.965 E(VDW )=1382.396 E(ELEC)=-21661.599 | | E(HARM)=0.000 E(CDIH)=14.822 E(NCS )=0.000 E(NOE )=31.589 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17077.361 grad(E)=3.037 E(BOND)=563.221 E(ANGL)=264.985 | | E(DIHE)=2252.349 E(IMPR)=75.249 E(VDW )=1381.847 E(ELEC)=-21661.232 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=31.414 | | E(COUP)=0.000 E(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 =-17080.208 grad(E)=5.481 E(BOND)=557.741 E(ANGL)=262.728 | | E(DIHE)=2252.043 E(IMPR)=83.145 E(VDW )=1381.189 E(ELEC)=-21663.339 | | E(HARM)=0.000 E(CDIH)=14.971 E(NCS )=0.000 E(NOE )=31.315 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17087.134 grad(E)=2.633 E(BOND)=559.214 E(ANGL)=263.112 | | E(DIHE)=2252.146 E(IMPR)=73.076 E(VDW )=1381.448 E(ELEC)=-21662.374 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=31.357 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17097.891 grad(E)=1.915 E(BOND)=554.981 E(ANGL)=260.936 | | E(DIHE)=2252.032 E(IMPR)=71.113 E(VDW )=1380.823 E(ELEC)=-21664.083 | | E(HARM)=0.000 E(CDIH)=14.978 E(NCS )=0.000 E(NOE )=31.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17100.846 grad(E)=2.751 E(BOND)=553.174 E(ANGL)=260.042 | | E(DIHE)=2251.988 E(IMPR)=72.758 E(VDW )=1380.358 E(ELEC)=-21665.564 | | E(HARM)=0.000 E(CDIH)=15.086 E(NCS )=0.000 E(NOE )=31.312 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17114.660 grad(E)=2.726 E(BOND)=549.629 E(ANGL)=256.843 | | E(DIHE)=2251.576 E(IMPR)=71.974 E(VDW )=1379.089 E(ELEC)=-21669.948 | | E(HARM)=0.000 E(CDIH)=15.005 E(NCS )=0.000 E(NOE )=31.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17114.661 grad(E)=2.747 E(BOND)=549.627 E(ANGL)=256.833 | | E(DIHE)=2251.574 E(IMPR)=72.030 E(VDW )=1379.082 E(ELEC)=-21669.981 | | E(HARM)=0.000 E(CDIH)=15.004 E(NCS )=0.000 E(NOE )=31.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17125.360 grad(E)=2.887 E(BOND)=548.883 E(ANGL)=254.434 | | E(DIHE)=2251.340 E(IMPR)=73.379 E(VDW )=1377.997 E(ELEC)=-21677.352 | | E(HARM)=0.000 E(CDIH)=14.992 E(NCS )=0.000 E(NOE )=30.969 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17125.920 grad(E)=2.306 E(BOND)=548.473 E(ANGL)=254.516 | | E(DIHE)=2251.367 E(IMPR)=71.610 E(VDW )=1378.145 E(ELEC)=-21676.013 | | E(HARM)=0.000 E(CDIH)=14.980 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17137.565 grad(E)=1.729 E(BOND)=548.833 E(ANGL)=251.845 | | E(DIHE)=2251.278 E(IMPR)=70.123 E(VDW )=1377.804 E(ELEC)=-21683.468 | | E(HARM)=0.000 E(CDIH)=15.092 E(NCS )=0.000 E(NOE )=30.927 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.819 grad(E)=2.539 E(BOND)=551.365 E(ANGL)=250.738 | | E(DIHE)=2251.317 E(IMPR)=71.914 E(VDW )=1377.737 E(ELEC)=-21689.987 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=30.876 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17155.810 grad(E)=2.680 E(BOND)=556.114 E(ANGL)=248.147 | | E(DIHE)=2251.375 E(IMPR)=72.673 E(VDW )=1377.994 E(ELEC)=-21708.254 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=31.005 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17155.811 grad(E)=2.696 E(BOND)=556.166 E(ANGL)=248.150 | | E(DIHE)=2251.377 E(IMPR)=72.722 E(VDW )=1377.999 E(ELEC)=-21708.365 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=31.006 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17158.903 grad(E)=5.009 E(BOND)=563.012 E(ANGL)=248.034 | | E(DIHE)=2251.778 E(IMPR)=80.014 E(VDW )=1378.737 E(ELEC)=-21726.691 | | E(HARM)=0.000 E(CDIH)=14.942 E(NCS )=0.000 E(NOE )=31.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17164.167 grad(E)=2.527 E(BOND)=558.814 E(ANGL)=247.496 | | E(DIHE)=2251.578 E(IMPR)=72.123 E(VDW )=1378.252 E(ELEC)=-21718.594 | | E(HARM)=0.000 E(CDIH)=15.018 E(NCS )=0.000 E(NOE )=31.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17173.414 grad(E)=1.477 E(BOND)=560.872 E(ANGL)=246.302 | | E(DIHE)=2251.609 E(IMPR)=69.513 E(VDW )=1378.474 E(ELEC)=-21726.494 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=31.277 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17174.082 grad(E)=1.787 E(BOND)=562.429 E(ANGL)=246.244 | | E(DIHE)=2251.639 E(IMPR)=69.846 E(VDW )=1378.633 E(ELEC)=-21729.258 | | E(HARM)=0.000 E(CDIH)=15.059 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17179.443 grad(E)=1.794 E(BOND)=562.740 E(ANGL)=244.821 | | E(DIHE)=2251.393 E(IMPR)=69.283 E(VDW )=1378.712 E(ELEC)=-21732.964 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=31.363 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17179.480 grad(E)=1.948 E(BOND)=562.865 E(ANGL)=244.751 | | E(DIHE)=2251.374 E(IMPR)=69.508 E(VDW )=1378.727 E(ELEC)=-21733.295 | | E(HARM)=0.000 E(CDIH)=15.223 E(NCS )=0.000 E(NOE )=31.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.800 grad(E)=1.855 E(BOND)=562.651 E(ANGL)=243.578 | | E(DIHE)=2251.273 E(IMPR)=69.232 E(VDW )=1378.776 E(ELEC)=-21736.941 | | E(HARM)=0.000 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=31.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17184.802 grad(E)=1.829 E(BOND)=562.640 E(ANGL)=243.585 | | E(DIHE)=2251.274 E(IMPR)=69.187 E(VDW )=1378.774 E(ELEC)=-21736.891 | | E(HARM)=0.000 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=31.426 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.495 grad(E)=1.344 E(BOND)=560.871 E(ANGL)=242.735 | | E(DIHE)=2251.345 E(IMPR)=68.672 E(VDW )=1378.883 E(ELEC)=-21740.488 | | E(HARM)=0.000 E(CDIH)=14.946 E(NCS )=0.000 E(NOE )=31.540 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17193.000 grad(E)=1.909 E(BOND)=560.494 E(ANGL)=242.774 | | E(DIHE)=2251.425 E(IMPR)=69.992 E(VDW )=1379.093 E(ELEC)=-21743.175 | | E(HARM)=0.000 E(CDIH)=14.767 E(NCS )=0.000 E(NOE )=31.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17198.134 grad(E)=2.503 E(BOND)=557.644 E(ANGL)=243.710 | | E(DIHE)=2251.267 E(IMPR)=71.772 E(VDW )=1380.124 E(ELEC)=-21749.358 | | E(HARM)=0.000 E(CDIH)=14.852 E(NCS )=0.000 E(NOE )=31.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17198.967 grad(E)=1.747 E(BOND)=557.929 E(ANGL)=243.181 | | E(DIHE)=2251.295 E(IMPR)=69.912 E(VDW )=1379.781 E(ELEC)=-21747.680 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=31.793 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17203.773 grad(E)=1.459 E(BOND)=555.316 E(ANGL)=243.270 | | E(DIHE)=2251.136 E(IMPR)=69.479 E(VDW )=1380.641 E(ELEC)=-21750.643 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=31.922 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17203.780 grad(E)=1.403 E(BOND)=555.364 E(ANGL)=243.241 | | E(DIHE)=2251.141 E(IMPR)=69.389 E(VDW )=1380.604 E(ELEC)=-21750.532 | | E(HARM)=0.000 E(CDIH)=15.096 E(NCS )=0.000 E(NOE )=31.917 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17207.880 grad(E)=1.057 E(BOND)=553.644 E(ANGL)=242.812 | | E(DIHE)=2250.842 E(IMPR)=68.473 E(VDW )=1381.371 E(ELEC)=-21752.091 | | E(HARM)=0.000 E(CDIH)=15.072 E(NCS )=0.000 E(NOE )=31.996 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17208.359 grad(E)=1.409 E(BOND)=553.227 E(ANGL)=242.849 | | E(DIHE)=2250.715 E(IMPR)=68.803 E(VDW )=1381.774 E(ELEC)=-21752.832 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=32.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17213.081 grad(E)=1.990 E(BOND)=552.049 E(ANGL)=242.203 | | E(DIHE)=2250.336 E(IMPR)=69.841 E(VDW )=1383.271 E(ELEC)=-21757.782 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=32.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17213.085 grad(E)=2.053 E(BOND)=552.044 E(ANGL)=242.205 | | E(DIHE)=2250.325 E(IMPR)=69.960 E(VDW )=1383.323 E(ELEC)=-21757.939 | | E(HARM)=0.000 E(CDIH)=14.904 E(NCS )=0.000 E(NOE )=32.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17217.981 grad(E)=1.393 E(BOND)=553.006 E(ANGL)=242.780 | | E(DIHE)=2249.975 E(IMPR)=69.039 E(VDW )=1385.083 E(ELEC)=-21764.931 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=32.131 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17217.987 grad(E)=1.442 E(BOND)=553.077 E(ANGL)=242.831 | | E(DIHE)=2249.963 E(IMPR)=69.109 E(VDW )=1385.154 E(ELEC)=-21765.190 | | E(HARM)=0.000 E(CDIH)=14.936 E(NCS )=0.000 E(NOE )=32.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17221.711 grad(E)=1.097 E(BOND)=553.431 E(ANGL)=242.710 | | E(DIHE)=2249.765 E(IMPR)=68.595 E(VDW )=1386.252 E(ELEC)=-21769.742 | | E(HARM)=0.000 E(CDIH)=15.153 E(NCS )=0.000 E(NOE )=32.125 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17223.175 grad(E)=1.677 E(BOND)=554.659 E(ANGL)=243.058 | | E(DIHE)=2249.584 E(IMPR)=69.278 E(VDW )=1387.592 E(ELEC)=-21774.881 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=32.121 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17225.768 grad(E)=2.403 E(BOND)=557.459 E(ANGL)=243.297 | | E(DIHE)=2249.407 E(IMPR)=70.717 E(VDW )=1390.111 E(ELEC)=-21784.227 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=32.041 | | 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= -0.0001 ----------------------- | Etotal =-17226.633 grad(E)=1.503 E(BOND)=556.212 E(ANGL)=243.038 | | E(DIHE)=2249.458 E(IMPR)=69.065 E(VDW )=1389.229 E(ELEC)=-21781.119 | | E(HARM)=0.000 E(CDIH)=15.419 E(NCS )=0.000 E(NOE )=32.066 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17230.231 grad(E)=1.066 E(BOND)=556.723 E(ANGL)=242.458 | | E(DIHE)=2249.475 E(IMPR)=68.540 E(VDW )=1390.586 E(ELEC)=-21785.112 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=31.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17230.562 grad(E)=1.370 E(BOND)=557.219 E(ANGL)=242.386 | | E(DIHE)=2249.503 E(IMPR)=68.944 E(VDW )=1391.174 E(ELEC)=-21786.737 | | E(HARM)=0.000 E(CDIH)=15.013 E(NCS )=0.000 E(NOE )=31.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17234.175 grad(E)=1.151 E(BOND)=557.800 E(ANGL)=241.798 | | E(DIHE)=2249.420 E(IMPR)=68.097 E(VDW )=1392.908 E(ELEC)=-21791.031 | | E(HARM)=0.000 E(CDIH)=15.029 E(NCS )=0.000 E(NOE )=31.804 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17234.219 grad(E)=1.281 E(BOND)=557.985 E(ANGL)=241.787 | | E(DIHE)=2249.417 E(IMPR)=68.194 E(VDW )=1393.133 E(ELEC)=-21791.556 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=31.788 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17236.619 grad(E)=1.619 E(BOND)=558.774 E(ANGL)=241.913 | | E(DIHE)=2249.498 E(IMPR)=68.439 E(VDW )=1394.901 E(ELEC)=-21797.213 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=31.647 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17236.777 grad(E)=1.273 E(BOND)=558.501 E(ANGL)=241.814 | | E(DIHE)=2249.477 E(IMPR)=67.971 E(VDW )=1394.536 E(ELEC)=-21796.091 | | E(HARM)=0.000 E(CDIH)=15.341 E(NCS )=0.000 E(NOE )=31.675 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17239.834 grad(E)=1.037 E(BOND)=558.844 E(ANGL)=242.135 | | E(DIHE)=2249.444 E(IMPR)=67.466 E(VDW )=1395.964 E(ELEC)=-21800.710 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=31.536 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17239.972 grad(E)=1.265 E(BOND)=559.122 E(ANGL)=242.342 | | E(DIHE)=2249.446 E(IMPR)=67.651 E(VDW )=1396.356 E(ELEC)=-21801.916 | | E(HARM)=0.000 E(CDIH)=15.526 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17242.128 grad(E)=2.003 E(BOND)=558.765 E(ANGL)=242.367 | | E(DIHE)=2249.301 E(IMPR)=68.956 E(VDW )=1398.099 E(ELEC)=-21806.199 | | E(HARM)=0.000 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=31.290 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17242.366 grad(E)=1.492 E(BOND)=558.740 E(ANGL)=242.283 | | E(DIHE)=2249.332 E(IMPR)=68.103 E(VDW )=1397.664 E(ELEC)=-21805.174 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=31.340 | | 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= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-17245.524 grad(E)=0.877 E(BOND)=557.900 E(ANGL)=241.960 | | E(DIHE)=2249.127 E(IMPR)=67.687 E(VDW )=1398.971 E(ELEC)=-21807.555 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=31.174 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17245.881 grad(E)=1.081 E(BOND)=557.843 E(ANGL)=242.025 | | E(DIHE)=2249.044 E(IMPR)=67.991 E(VDW )=1399.622 E(ELEC)=-21808.665 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=31.098 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17248.251 grad(E)=0.897 E(BOND)=556.614 E(ANGL)=241.604 | | E(DIHE)=2248.878 E(IMPR)=67.557 E(VDW )=1400.569 E(ELEC)=-21810.007 | | E(HARM)=0.000 E(CDIH)=15.521 E(NCS )=0.000 E(NOE )=31.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17248.468 grad(E)=1.182 E(BOND)=556.318 E(ANGL)=241.572 | | E(DIHE)=2248.818 E(IMPR)=67.744 E(VDW )=1400.975 E(ELEC)=-21810.552 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=30.980 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17249.653 grad(E)=1.683 E(BOND)=555.627 E(ANGL)=241.925 | | E(DIHE)=2248.763 E(IMPR)=67.928 E(VDW )=1402.602 E(ELEC)=-21813.254 | | E(HARM)=0.000 E(CDIH)=15.828 E(NCS )=0.000 E(NOE )=30.929 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17250.146 grad(E)=1.006 E(BOND)=555.699 E(ANGL)=241.695 | | E(DIHE)=2248.778 E(IMPR)=67.256 E(VDW )=1402.014 E(ELEC)=-21812.306 | | E(HARM)=0.000 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=30.946 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17251.909 grad(E)=0.714 E(BOND)=555.769 E(ANGL)=241.955 | | E(DIHE)=2248.631 E(IMPR)=67.061 E(VDW )=1402.930 E(ELEC)=-21814.739 | | E(HARM)=0.000 E(CDIH)=15.528 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17252.411 grad(E)=1.001 E(BOND)=556.133 E(ANGL)=242.380 | | E(DIHE)=2248.518 E(IMPR)=67.396 E(VDW )=1403.774 E(ELEC)=-21816.905 | | E(HARM)=0.000 E(CDIH)=15.323 E(NCS )=0.000 E(NOE )=30.969 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17254.691 grad(E)=1.145 E(BOND)=557.218 E(ANGL)=242.134 | | E(DIHE)=2248.471 E(IMPR)=67.161 E(VDW )=1405.652 E(ELEC)=-21821.874 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=31.032 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17254.691 grad(E)=1.156 E(BOND)=557.234 E(ANGL)=242.136 | | E(DIHE)=2248.471 E(IMPR)=67.170 E(VDW )=1405.671 E(ELEC)=-21821.922 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=31.033 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.559 grad(E)=1.321 E(BOND)=558.151 E(ANGL)=241.372 | | E(DIHE)=2248.641 E(IMPR)=67.099 E(VDW )=1407.743 E(ELEC)=-21826.566 | | E(HARM)=0.000 E(CDIH)=15.878 E(NCS )=0.000 E(NOE )=31.124 | | 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= 0.0000 ----------------------- | Etotal =-17256.622 grad(E)=1.104 E(BOND)=557.950 E(ANGL)=241.440 | | E(DIHE)=2248.613 E(IMPR)=66.884 E(VDW )=1407.418 E(ELEC)=-21825.857 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=31.109 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17258.593 grad(E)=0.900 E(BOND)=558.498 E(ANGL)=240.871 | | E(DIHE)=2248.657 E(IMPR)=66.768 E(VDW )=1409.105 E(ELEC)=-21829.479 | | E(HARM)=0.000 E(CDIH)=15.806 E(NCS )=0.000 E(NOE )=31.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17258.628 grad(E)=1.022 E(BOND)=558.654 E(ANGL)=240.829 | | E(DIHE)=2248.668 E(IMPR)=66.885 E(VDW )=1409.371 E(ELEC)=-21830.033 | | E(HARM)=0.000 E(CDIH)=15.805 E(NCS )=0.000 E(NOE )=31.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17260.080 grad(E)=1.223 E(BOND)=559.154 E(ANGL)=240.695 | | E(DIHE)=2248.521 E(IMPR)=67.123 E(VDW )=1411.388 E(ELEC)=-21833.744 | | E(HARM)=0.000 E(CDIH)=15.542 E(NCS )=0.000 E(NOE )=31.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17260.122 grad(E)=1.036 E(BOND)=559.037 E(ANGL)=240.690 | | E(DIHE)=2248.541 E(IMPR)=66.917 E(VDW )=1411.093 E(ELEC)=-21833.212 | | E(HARM)=0.000 E(CDIH)=15.578 E(NCS )=0.000 E(NOE )=31.233 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17261.946 grad(E)=0.764 E(BOND)=559.670 E(ANGL)=240.843 | | E(DIHE)=2248.325 E(IMPR)=66.656 E(VDW )=1412.943 E(ELEC)=-21837.120 | | E(HARM)=0.000 E(CDIH)=15.480 E(NCS )=0.000 E(NOE )=31.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17262.039 grad(E)=0.933 E(BOND)=559.967 E(ANGL)=240.956 | | E(DIHE)=2248.270 E(IMPR)=66.792 E(VDW )=1413.477 E(ELEC)=-21838.221 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=31.265 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17263.537 grad(E)=1.114 E(BOND)=560.504 E(ANGL)=240.819 | | E(DIHE)=2248.186 E(IMPR)=66.840 E(VDW )=1415.543 E(ELEC)=-21842.409 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=31.310 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17263.540 grad(E)=1.072 E(BOND)=560.473 E(ANGL)=240.817 | | E(DIHE)=2248.188 E(IMPR)=66.800 E(VDW )=1415.465 E(ELEC)=-21842.253 | | E(HARM)=0.000 E(CDIH)=15.662 E(NCS )=0.000 E(NOE )=31.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17265.217 grad(E)=0.773 E(BOND)=560.602 E(ANGL)=240.504 | | E(DIHE)=2248.115 E(IMPR)=66.527 E(VDW )=1417.585 E(ELEC)=-21845.673 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=31.373 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.241 grad(E)=0.864 E(BOND)=560.667 E(ANGL)=240.494 | | E(DIHE)=2248.107 E(IMPR)=66.602 E(VDW )=1417.872 E(ELEC)=-21846.127 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=31.381 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17266.812 grad(E)=0.613 E(BOND)=559.945 E(ANGL)=240.108 | | E(DIHE)=2247.919 E(IMPR)=66.725 E(VDW )=1419.542 E(ELEC)=-21847.991 | | E(HARM)=0.000 E(CDIH)=15.502 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.175 grad(E)=0.852 E(BOND)=559.638 E(ANGL)=239.991 | | E(DIHE)=2247.792 E(IMPR)=67.165 E(VDW )=1420.845 E(ELEC)=-21849.410 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=31.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17268.144 grad(E)=1.532 E(BOND)=558.776 E(ANGL)=239.808 | | E(DIHE)=2247.605 E(IMPR)=67.812 E(VDW )=1424.018 E(ELEC)=-21853.201 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=31.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17268.446 grad(E)=0.992 E(BOND)=558.929 E(ANGL)=239.791 | | E(DIHE)=2247.658 E(IMPR)=67.218 E(VDW )=1422.965 E(ELEC)=-21851.962 | | E(HARM)=0.000 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=31.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.557 grad(E)=0.909 E(BOND)=558.734 E(ANGL)=240.082 | | E(DIHE)=2247.561 E(IMPR)=66.918 E(VDW )=1425.089 E(ELEC)=-21855.089 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=31.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17269.575 grad(E)=0.801 E(BOND)=558.728 E(ANGL)=240.031 | | E(DIHE)=2247.570 E(IMPR)=66.862 E(VDW )=1424.849 E(ELEC)=-21854.740 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=31.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.651 grad(E)=0.564 E(BOND)=558.644 E(ANGL)=240.331 | | E(DIHE)=2247.511 E(IMPR)=66.621 E(VDW )=1426.044 E(ELEC)=-21856.777 | | E(HARM)=0.000 E(CDIH)=15.453 E(NCS )=0.000 E(NOE )=31.523 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17270.935 grad(E)=0.788 E(BOND)=558.735 E(ANGL)=240.690 | | E(DIHE)=2247.470 E(IMPR)=66.737 E(VDW )=1427.063 E(ELEC)=-21858.486 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=31.508 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17272.014 grad(E)=1.049 E(BOND)=558.484 E(ANGL)=240.845 | | E(DIHE)=2247.513 E(IMPR)=66.886 E(VDW )=1429.260 E(ELEC)=-21861.660 | | E(HARM)=0.000 E(CDIH)=15.220 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17272.050 grad(E)=0.882 E(BOND)=558.484 E(ANGL)=240.797 | | E(DIHE)=2247.506 E(IMPR)=66.734 E(VDW )=1428.922 E(ELEC)=-21861.179 | | E(HARM)=0.000 E(CDIH)=15.238 E(NCS )=0.000 E(NOE )=31.448 | | 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 =-17273.383 grad(E)=0.663 E(BOND)=558.194 E(ANGL)=240.532 | | E(DIHE)=2247.453 E(IMPR)=66.300 E(VDW )=1430.889 E(ELEC)=-21863.522 | | E(HARM)=0.000 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=31.371 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.436 grad(E)=0.795 E(BOND)=558.190 E(ANGL)=240.510 | | E(DIHE)=2247.443 E(IMPR)=66.343 E(VDW )=1431.376 E(ELEC)=-21864.091 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=31.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.708 grad(E)=0.799 E(BOND)=558.455 E(ANGL)=240.252 | | E(DIHE)=2247.223 E(IMPR)=66.269 E(VDW )=1433.509 E(ELEC)=-21867.302 | | E(HARM)=0.000 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=31.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.729 grad(E)=0.909 E(BOND)=558.533 E(ANGL)=240.240 | | E(DIHE)=2247.192 E(IMPR)=66.350 E(VDW )=1433.827 E(ELEC)=-21867.773 | | E(HARM)=0.000 E(CDIH)=15.655 E(NCS )=0.000 E(NOE )=31.247 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.738 grad(E)=0.922 E(BOND)=559.666 E(ANGL)=240.381 | | E(DIHE)=2247.010 E(IMPR)=66.796 E(VDW )=1436.217 E(ELEC)=-21872.487 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=31.134 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.789 grad(E)=0.739 E(BOND)=559.420 E(ANGL)=240.328 | | E(DIHE)=2247.041 E(IMPR)=66.563 E(VDW )=1435.783 E(ELEC)=-21871.641 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=31.154 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.839 grad(E)=0.514 E(BOND)=560.033 E(ANGL)=240.381 | | E(DIHE)=2246.977 E(IMPR)=66.686 E(VDW )=1437.107 E(ELEC)=-21874.500 | | E(HARM)=0.000 E(CDIH)=15.384 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.194 grad(E)=0.711 E(BOND)=560.892 E(ANGL)=240.585 | | E(DIHE)=2246.919 E(IMPR)=67.077 E(VDW )=1438.466 E(ELEC)=-21877.384 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=31.032 | | 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= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-17278.291 grad(E)=0.986 E(BOND)=561.223 E(ANGL)=240.274 | | E(DIHE)=2247.010 E(IMPR)=66.981 E(VDW )=1441.009 E(ELEC)=-21881.470 | | E(HARM)=0.000 E(CDIH)=15.732 E(NCS )=0.000 E(NOE )=30.950 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17278.317 grad(E)=0.850 E(BOND)=561.137 E(ANGL)=240.289 | | E(DIHE)=2246.996 E(IMPR)=66.902 E(VDW )=1440.665 E(ELEC)=-21880.927 | | E(HARM)=0.000 E(CDIH)=15.659 E(NCS )=0.000 E(NOE )=30.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17279.187 grad(E)=1.043 E(BOND)=560.944 E(ANGL)=239.971 | | E(DIHE)=2247.098 E(IMPR)=66.739 E(VDW )=1442.969 E(ELEC)=-21883.674 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=30.906 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17279.234 grad(E)=0.835 E(BOND)=560.944 E(ANGL)=240.003 | | E(DIHE)=2247.078 E(IMPR)=66.633 E(VDW )=1442.540 E(ELEC)=-21883.168 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=30.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.343 grad(E)=0.573 E(BOND)=560.831 E(ANGL)=239.957 | | E(DIHE)=2247.075 E(IMPR)=66.514 E(VDW )=1444.330 E(ELEC)=-21885.467 | | E(HARM)=0.000 E(CDIH)=15.533 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17280.435 grad(E)=0.720 E(BOND)=560.868 E(ANGL)=239.994 | | E(DIHE)=2247.076 E(IMPR)=66.646 E(VDW )=1445.025 E(ELEC)=-21886.345 | | E(HARM)=0.000 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=30.873 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.494 grad(E)=0.650 E(BOND)=560.991 E(ANGL)=240.001 | | E(DIHE)=2247.083 E(IMPR)=66.713 E(VDW )=1446.911 E(ELEC)=-21889.340 | | E(HARM)=0.000 E(CDIH)=15.282 E(NCS )=0.000 E(NOE )=30.866 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17281.528 grad(E)=0.774 E(BOND)=561.068 E(ANGL)=240.035 | | E(DIHE)=2247.086 E(IMPR)=66.826 E(VDW )=1447.320 E(ELEC)=-21889.981 | | E(HARM)=0.000 E(CDIH)=15.253 E(NCS )=0.000 E(NOE )=30.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17282.360 grad(E)=0.886 E(BOND)=561.058 E(ANGL)=239.906 | | E(DIHE)=2247.121 E(IMPR)=66.773 E(VDW )=1449.693 E(ELEC)=-21893.374 | | E(HARM)=0.000 E(CDIH)=15.574 E(NCS )=0.000 E(NOE )=30.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17282.411 grad(E)=0.699 E(BOND)=561.020 E(ANGL)=239.905 | | E(DIHE)=2247.113 E(IMPR)=66.649 E(VDW )=1449.230 E(ELEC)=-21892.720 | | E(HARM)=0.000 E(CDIH)=15.510 E(NCS )=0.000 E(NOE )=30.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.323 grad(E)=0.563 E(BOND)=560.481 E(ANGL)=239.735 | | E(DIHE)=2247.069 E(IMPR)=66.506 E(VDW )=1450.766 E(ELEC)=-21894.495 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=30.910 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17283.399 grad(E)=0.729 E(BOND)=560.352 E(ANGL)=239.717 | | E(DIHE)=2247.054 E(IMPR)=66.583 E(VDW )=1451.362 E(ELEC)=-21895.174 | | E(HARM)=0.000 E(CDIH)=15.785 E(NCS )=0.000 E(NOE )=30.920 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17283.940 grad(E)=1.055 E(BOND)=559.588 E(ANGL)=239.566 | | E(DIHE)=2247.138 E(IMPR)=67.165 E(VDW )=1453.464 E(ELEC)=-21897.261 | | E(HARM)=0.000 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=30.947 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17284.079 grad(E)=0.691 E(BOND)=559.775 E(ANGL)=239.581 | | E(DIHE)=2247.111 E(IMPR)=66.771 E(VDW )=1452.804 E(ELEC)=-21896.613 | | E(HARM)=0.000 E(CDIH)=15.553 E(NCS )=0.000 E(NOE )=30.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.909 grad(E)=0.506 E(BOND)=559.300 E(ANGL)=239.464 | | E(DIHE)=2247.193 E(IMPR)=66.823 E(VDW )=1454.090 E(ELEC)=-21897.997 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=30.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17285.028 grad(E)=0.684 E(BOND)=559.136 E(ANGL)=239.462 | | E(DIHE)=2247.243 E(IMPR)=67.005 E(VDW )=1454.802 E(ELEC)=-21898.753 | | E(HARM)=0.000 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=30.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17285.797 grad(E)=0.943 E(BOND)=559.114 E(ANGL)=239.375 | | E(DIHE)=2247.292 E(IMPR)=66.900 E(VDW )=1456.790 E(ELEC)=-21901.795 | | E(HARM)=0.000 E(CDIH)=15.568 E(NCS )=0.000 E(NOE )=30.960 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.821 grad(E)=0.797 E(BOND)=559.089 E(ANGL)=239.370 | | E(DIHE)=2247.283 E(IMPR)=66.831 E(VDW )=1456.493 E(ELEC)=-21901.346 | | E(HARM)=0.000 E(CDIH)=15.501 E(NCS )=0.000 E(NOE )=30.958 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.637 grad(E)=0.631 E(BOND)=559.551 E(ANGL)=239.374 | | E(DIHE)=2247.310 E(IMPR)=66.548 E(VDW )=1458.162 E(ELEC)=-21904.492 | | E(HARM)=0.000 E(CDIH)=15.946 E(NCS )=0.000 E(NOE )=30.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17286.638 grad(E)=0.649 E(BOND)=559.571 E(ANGL)=239.378 | | E(DIHE)=2247.311 E(IMPR)=66.554 E(VDW )=1458.213 E(ELEC)=-21904.587 | | E(HARM)=0.000 E(CDIH)=15.960 E(NCS )=0.000 E(NOE )=30.963 | | 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 =-17287.459 grad(E)=0.451 E(BOND)=560.006 E(ANGL)=239.354 | | E(DIHE)=2247.283 E(IMPR)=66.731 E(VDW )=1459.324 E(ELEC)=-21906.754 | | E(HARM)=0.000 E(CDIH)=15.642 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.744 grad(E)=0.624 E(BOND)=560.642 E(ANGL)=239.446 | | E(DIHE)=2247.265 E(IMPR)=67.115 E(VDW )=1460.485 E(ELEC)=-21908.983 | | E(HARM)=0.000 E(CDIH)=15.334 E(NCS )=0.000 E(NOE )=30.952 | | 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= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-17288.651 grad(E)=0.785 E(BOND)=561.267 E(ANGL)=238.988 | | E(DIHE)=2247.383 E(IMPR)=67.416 E(VDW )=1462.488 E(ELEC)=-21912.407 | | E(HARM)=0.000 E(CDIH)=15.242 E(NCS )=0.000 E(NOE )=30.972 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17288.662 grad(E)=0.706 E(BOND)=561.180 E(ANGL)=239.016 | | E(DIHE)=2247.370 E(IMPR)=67.337 E(VDW )=1462.292 E(ELEC)=-21912.076 | | E(HARM)=0.000 E(CDIH)=15.250 E(NCS )=0.000 E(NOE )=30.970 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17289.308 grad(E)=0.832 E(BOND)=561.673 E(ANGL)=238.647 | | E(DIHE)=2247.529 E(IMPR)=67.229 E(VDW )=1464.103 E(ELEC)=-21915.132 | | E(HARM)=0.000 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=31.017 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17289.370 grad(E)=0.622 E(BOND)=561.517 E(ANGL)=238.707 | | E(DIHE)=2247.492 E(IMPR)=67.122 E(VDW )=1463.686 E(ELEC)=-21914.436 | | E(HARM)=0.000 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=31.006 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17290.121 grad(E)=0.495 E(BOND)=561.676 E(ANGL)=238.708 | | E(DIHE)=2247.605 E(IMPR)=66.879 E(VDW )=1464.776 E(ELEC)=-21916.461 | | E(HARM)=0.000 E(CDIH)=15.648 E(NCS )=0.000 E(NOE )=31.049 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17290.238 grad(E)=0.694 E(BOND)=561.860 E(ANGL)=238.761 | | E(DIHE)=2247.675 E(IMPR)=66.893 E(VDW )=1465.417 E(ELEC)=-21917.636 | | E(HARM)=0.000 E(CDIH)=15.715 E(NCS )=0.000 E(NOE )=31.075 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17290.799 grad(E)=0.968 E(BOND)=562.228 E(ANGL)=238.974 | | E(DIHE)=2247.796 E(IMPR)=67.248 E(VDW )=1467.221 E(ELEC)=-21920.780 | | E(HARM)=0.000 E(CDIH)=15.360 E(NCS )=0.000 E(NOE )=31.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17290.879 grad(E)=0.693 E(BOND)=562.094 E(ANGL)=238.894 | | E(DIHE)=2247.763 E(IMPR)=67.001 E(VDW )=1466.745 E(ELEC)=-21919.960 | | E(HARM)=0.000 E(CDIH)=15.450 E(NCS )=0.000 E(NOE )=31.134 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17291.686 grad(E)=0.491 E(BOND)=561.996 E(ANGL)=238.781 | | E(DIHE)=2247.856 E(IMPR)=67.002 E(VDW )=1468.103 E(ELEC)=-21921.777 | | E(HARM)=0.000 E(CDIH)=15.161 E(NCS )=0.000 E(NOE )=31.191 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17291.744 grad(E)=0.617 E(BOND)=562.022 E(ANGL)=238.778 | | E(DIHE)=2247.892 E(IMPR)=67.113 E(VDW )=1468.583 E(ELEC)=-21922.409 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=31.212 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.438 grad(E)=0.665 E(BOND)=561.529 E(ANGL)=238.315 | | E(DIHE)=2247.900 E(IMPR)=66.912 E(VDW )=1469.977 E(ELEC)=-21923.756 | | E(HARM)=0.000 E(CDIH)=15.424 E(NCS )=0.000 E(NOE )=31.263 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17292.439 grad(E)=0.683 E(BOND)=561.520 E(ANGL)=238.305 | | E(DIHE)=2247.900 E(IMPR)=66.916 E(VDW )=1470.015 E(ELEC)=-21923.793 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=31.264 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.960 grad(E)=0.739 E(BOND)=560.971 E(ANGL)=237.861 | | E(DIHE)=2247.829 E(IMPR)=66.850 E(VDW )=1471.506 E(ELEC)=-21925.036 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=31.302 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17292.995 grad(E)=0.574 E(BOND)=561.055 E(ANGL)=237.934 | | E(DIHE)=2247.842 E(IMPR)=66.773 E(VDW )=1471.205 E(ELEC)=-21924.788 | | E(HARM)=0.000 E(CDIH)=15.691 E(NCS )=0.000 E(NOE )=31.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.594 grad(E)=0.396 E(BOND)=560.848 E(ANGL)=237.951 | | E(DIHE)=2247.796 E(IMPR)=66.867 E(VDW )=1472.008 E(ELEC)=-21925.863 | | E(HARM)=0.000 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=31.301 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.849 grad(E)=0.526 E(BOND)=560.772 E(ANGL)=238.078 | | E(DIHE)=2247.746 E(IMPR)=67.130 E(VDW )=1472.989 E(ELEC)=-21927.154 | | E(HARM)=0.000 E(CDIH)=15.281 E(NCS )=0.000 E(NOE )=31.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-17294.567 grad(E)=0.661 E(BOND)=560.675 E(ANGL)=238.382 | | E(DIHE)=2247.641 E(IMPR)=67.188 E(VDW )=1474.652 E(ELEC)=-21929.819 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=31.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17294.567 grad(E)=0.660 E(BOND)=560.675 E(ANGL)=238.381 | | E(DIHE)=2247.641 E(IMPR)=67.188 E(VDW )=1474.649 E(ELEC)=-21929.814 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=31.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17295.021 grad(E)=0.840 E(BOND)=560.592 E(ANGL)=238.487 | | E(DIHE)=2247.610 E(IMPR)=67.204 E(VDW )=1476.361 E(ELEC)=-21932.214 | | E(HARM)=0.000 E(CDIH)=15.679 E(NCS )=0.000 E(NOE )=31.261 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17295.092 grad(E)=0.588 E(BOND)=560.580 E(ANGL)=238.437 | | E(DIHE)=2247.617 E(IMPR)=67.071 E(VDW )=1475.898 E(ELEC)=-21931.571 | | E(HARM)=0.000 E(CDIH)=15.608 E(NCS )=0.000 E(NOE )=31.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17295.663 grad(E)=0.445 E(BOND)=560.448 E(ANGL)=238.208 | | E(DIHE)=2247.590 E(IMPR)=67.062 E(VDW )=1476.904 E(ELEC)=-21932.736 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=31.243 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17295.765 grad(E)=0.621 E(BOND)=560.433 E(ANGL)=238.106 | | E(DIHE)=2247.575 E(IMPR)=67.191 E(VDW )=1477.549 E(ELEC)=-21933.475 | | E(HARM)=0.000 E(CDIH)=15.630 E(NCS )=0.000 E(NOE )=31.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17296.236 grad(E)=0.794 E(BOND)=560.548 E(ANGL)=237.756 | | E(DIHE)=2247.559 E(IMPR)=67.449 E(VDW )=1479.250 E(ELEC)=-21935.424 | | E(HARM)=0.000 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=31.187 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17296.282 grad(E)=0.594 E(BOND)=560.495 E(ANGL)=237.820 | | E(DIHE)=2247.562 E(IMPR)=67.284 E(VDW )=1478.856 E(ELEC)=-21934.977 | | E(HARM)=0.000 E(CDIH)=15.483 E(NCS )=0.000 E(NOE )=31.195 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17296.875 grad(E)=0.445 E(BOND)=560.787 E(ANGL)=237.725 | | E(DIHE)=2247.640 E(IMPR)=67.231 E(VDW )=1480.028 E(ELEC)=-21936.849 | | E(HARM)=0.000 E(CDIH)=15.383 E(NCS )=0.000 E(NOE )=31.179 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17296.915 grad(E)=0.560 E(BOND)=560.926 E(ANGL)=237.719 | | E(DIHE)=2247.668 E(IMPR)=67.299 E(VDW )=1480.425 E(ELEC)=-21937.476 | | E(HARM)=0.000 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=31.174 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.442 grad(E)=0.598 E(BOND)=561.629 E(ANGL)=237.955 | | E(DIHE)=2247.699 E(IMPR)=67.081 E(VDW )=1481.865 E(ELEC)=-21940.322 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=31.163 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17297.444 grad(E)=0.566 E(BOND)=561.586 E(ANGL)=237.938 | | E(DIHE)=2247.698 E(IMPR)=67.075 E(VDW )=1481.789 E(ELEC)=-21940.173 | | E(HARM)=0.000 E(CDIH)=15.481 E(NCS )=0.000 E(NOE )=31.163 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.978 grad(E)=0.527 E(BOND)=562.058 E(ANGL)=238.120 | | E(DIHE)=2247.676 E(IMPR)=66.817 E(VDW )=1483.155 E(ELEC)=-21942.529 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=31.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17297.978 grad(E)=0.533 E(BOND)=562.065 E(ANGL)=238.122 | | E(DIHE)=2247.676 E(IMPR)=66.818 E(VDW )=1483.170 E(ELEC)=-21942.554 | | E(HARM)=0.000 E(CDIH)=15.581 E(NCS )=0.000 E(NOE )=31.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17298.550 grad(E)=0.406 E(BOND)=562.093 E(ANGL)=237.950 | | E(DIHE)=2247.756 E(IMPR)=66.791 E(VDW )=1484.316 E(ELEC)=-21944.052 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=31.124 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17298.580 grad(E)=0.498 E(BOND)=562.137 E(ANGL)=237.923 | | E(DIHE)=2247.780 E(IMPR)=66.849 E(VDW )=1484.644 E(ELEC)=-21944.475 | | E(HARM)=0.000 E(CDIH)=15.444 E(NCS )=0.000 E(NOE )=31.118 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17299.147 grad(E)=0.562 E(BOND)=561.762 E(ANGL)=237.418 | | E(DIHE)=2247.872 E(IMPR)=66.869 E(VDW )=1485.869 E(ELEC)=-21945.520 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=31.124 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17299.151 grad(E)=0.609 E(BOND)=561.742 E(ANGL)=237.383 | | E(DIHE)=2247.881 E(IMPR)=66.894 E(VDW )=1485.975 E(ELEC)=-21945.609 | | E(HARM)=0.000 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=31.124 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17299.589 grad(E)=0.646 E(BOND)=561.484 E(ANGL)=236.934 | | E(DIHE)=2248.095 E(IMPR)=66.777 E(VDW )=1487.256 E(ELEC)=-21946.854 | | E(HARM)=0.000 E(CDIH)=15.573 E(NCS )=0.000 E(NOE )=31.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17299.614 grad(E)=0.511 E(BOND)=561.513 E(ANGL)=237.006 | | E(DIHE)=2248.054 E(IMPR)=66.729 E(VDW )=1487.013 E(ELEC)=-21946.620 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=31.140 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17300.099 grad(E)=0.353 E(BOND)=561.538 E(ANGL)=236.962 | | E(DIHE)=2248.123 E(IMPR)=66.677 E(VDW )=1487.670 E(ELEC)=-21947.804 | | E(HARM)=0.000 E(CDIH)=15.578 E(NCS )=0.000 E(NOE )=31.156 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-17300.262 grad(E)=0.483 E(BOND)=561.674 E(ANGL)=236.985 | | E(DIHE)=2248.196 E(IMPR)=66.755 E(VDW )=1488.338 E(ELEC)=-21948.990 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=31.172 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17300.670 grad(E)=0.743 E(BOND)=561.779 E(ANGL)=237.379 | | E(DIHE)=2248.284 E(IMPR)=66.920 E(VDW )=1489.414 E(ELEC)=-21951.081 | | E(HARM)=0.000 E(CDIH)=15.405 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17300.709 grad(E)=0.562 E(BOND)=561.726 E(ANGL)=237.272 | | E(DIHE)=2248.263 E(IMPR)=66.800 E(VDW )=1489.165 E(ELEC)=-21950.602 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=31.216 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17301.130 grad(E)=0.561 E(BOND)=561.538 E(ANGL)=237.530 | | E(DIHE)=2248.330 E(IMPR)=66.761 E(VDW )=1489.982 E(ELEC)=-21951.876 | | E(HARM)=0.000 E(CDIH)=15.343 E(NCS )=0.000 E(NOE )=31.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17301.131 grad(E)=0.528 E(BOND)=561.543 E(ANGL)=237.512 | | E(DIHE)=2248.326 E(IMPR)=66.748 E(VDW )=1489.936 E(ELEC)=-21951.804 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=31.259 | | E(COUP)=0.000 E(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 =-17301.575 grad(E)=0.420 E(BOND)=561.271 E(ANGL)=237.586 | | E(DIHE)=2248.373 E(IMPR)=66.638 E(VDW )=1490.565 E(ELEC)=-21952.684 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=31.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17301.595 grad(E)=0.510 E(BOND)=561.224 E(ANGL)=237.619 | | E(DIHE)=2248.386 E(IMPR)=66.663 E(VDW )=1490.730 E(ELEC)=-21952.912 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=31.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17302.015 grad(E)=0.514 E(BOND)=561.090 E(ANGL)=237.481 | | E(DIHE)=2248.488 E(IMPR)=66.654 E(VDW )=1491.528 E(ELEC)=-21953.998 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=31.307 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17302.016 grad(E)=0.496 E(BOND)=561.091 E(ANGL)=237.484 | | E(DIHE)=2248.484 E(IMPR)=66.645 E(VDW )=1491.499 E(ELEC)=-21953.960 | | E(HARM)=0.000 E(CDIH)=15.435 E(NCS )=0.000 E(NOE )=31.307 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17302.472 grad(E)=0.375 E(BOND)=561.358 E(ANGL)=237.406 | | E(DIHE)=2248.574 E(IMPR)=66.715 E(VDW )=1492.261 E(ELEC)=-21955.458 | | E(HARM)=0.000 E(CDIH)=15.356 E(NCS )=0.000 E(NOE )=31.315 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17302.484 grad(E)=0.434 E(BOND)=561.428 E(ANGL)=237.405 | | E(DIHE)=2248.592 E(IMPR)=66.764 E(VDW )=1492.403 E(ELEC)=-21955.734 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=31.317 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17302.867 grad(E)=0.521 E(BOND)=561.860 E(ANGL)=237.546 | | E(DIHE)=2248.634 E(IMPR)=66.797 E(VDW )=1493.048 E(ELEC)=-21957.407 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=31.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17302.869 grad(E)=0.558 E(BOND)=561.898 E(ANGL)=237.559 | | E(DIHE)=2248.637 E(IMPR)=66.815 E(VDW )=1493.095 E(ELEC)=-21957.527 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=31.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17303.254 grad(E)=0.443 E(BOND)=562.316 E(ANGL)=237.689 | | E(DIHE)=2248.657 E(IMPR)=66.658 E(VDW )=1493.826 E(ELEC)=-21959.103 | | E(HARM)=0.000 E(CDIH)=15.362 E(NCS )=0.000 E(NOE )=31.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17303.254 grad(E)=0.444 E(BOND)=562.317 E(ANGL)=237.690 | | E(DIHE)=2248.657 E(IMPR)=66.658 E(VDW )=1493.827 E(ELEC)=-21959.105 | | E(HARM)=0.000 E(CDIH)=15.362 E(NCS )=0.000 E(NOE )=31.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17303.618 grad(E)=0.336 E(BOND)=562.340 E(ANGL)=237.545 | | E(DIHE)=2248.707 E(IMPR)=66.569 E(VDW )=1494.275 E(ELEC)=-21959.788 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=31.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-17303.747 grad(E)=0.503 E(BOND)=562.442 E(ANGL)=237.443 | | E(DIHE)=2248.764 E(IMPR)=66.586 E(VDW )=1494.748 E(ELEC)=-21960.499 | | E(HARM)=0.000 E(CDIH)=15.423 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17303.943 grad(E)=0.837 E(BOND)=562.494 E(ANGL)=237.124 | | E(DIHE)=2248.881 E(IMPR)=66.762 E(VDW )=1495.678 E(ELEC)=-21961.625 | | E(HARM)=0.000 E(CDIH)=15.396 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17304.055 grad(E)=0.487 E(BOND)=562.445 E(ANGL)=237.226 | | E(DIHE)=2248.836 E(IMPR)=66.564 E(VDW )=1495.326 E(ELEC)=-21961.203 | | E(HARM)=0.000 E(CDIH)=15.406 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.442 grad(E)=0.324 E(BOND)=562.458 E(ANGL)=237.110 | | E(DIHE)=2248.831 E(IMPR)=66.547 E(VDW )=1495.840 E(ELEC)=-21961.952 | | E(HARM)=0.000 E(CDIH)=15.382 E(NCS )=0.000 E(NOE )=31.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17304.501 grad(E)=0.423 E(BOND)=562.513 E(ANGL)=237.072 | | E(DIHE)=2248.830 E(IMPR)=66.612 E(VDW )=1496.136 E(ELEC)=-21962.376 | | E(HARM)=0.000 E(CDIH)=15.371 E(NCS )=0.000 E(NOE )=31.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17304.905 grad(E)=0.371 E(BOND)=562.461 E(ANGL)=237.021 | | E(DIHE)=2248.863 E(IMPR)=66.566 E(VDW )=1496.712 E(ELEC)=-21963.308 | | E(HARM)=0.000 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=31.328 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17304.920 grad(E)=0.446 E(BOND)=562.472 E(ANGL)=237.023 | | E(DIHE)=2248.872 E(IMPR)=66.593 E(VDW )=1496.848 E(ELEC)=-21963.525 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=31.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17305.246 grad(E)=0.554 E(BOND)=562.189 E(ANGL)=236.831 | | E(DIHE)=2249.011 E(IMPR)=66.673 E(VDW )=1497.472 E(ELEC)=-21964.174 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=31.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17305.263 grad(E)=0.445 E(BOND)=562.224 E(ANGL)=236.856 | | E(DIHE)=2248.985 E(IMPR)=66.612 E(VDW )=1497.357 E(ELEC)=-21964.056 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=31.303 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.619 grad(E)=0.384 E(BOND)=561.855 E(ANGL)=236.646 | | E(DIHE)=2249.023 E(IMPR)=66.731 E(VDW )=1497.799 E(ELEC)=-21964.312 | | E(HARM)=0.000 E(CDIH)=15.366 E(NCS )=0.000 E(NOE )=31.273 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17305.620 grad(E)=0.405 E(BOND)=561.840 E(ANGL)=236.637 | | E(DIHE)=2249.026 E(IMPR)=66.748 E(VDW )=1497.824 E(ELEC)=-21964.326 | | E(HARM)=0.000 E(CDIH)=15.361 E(NCS )=0.000 E(NOE )=31.271 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17305.964 grad(E)=0.395 E(BOND)=561.495 E(ANGL)=236.514 | | E(DIHE)=2249.105 E(IMPR)=66.733 E(VDW )=1498.156 E(ELEC)=-21964.613 | | E(HARM)=0.000 E(CDIH)=15.404 E(NCS )=0.000 E(NOE )=31.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17305.972 grad(E)=0.459 E(BOND)=561.449 E(ANGL)=236.501 | | E(DIHE)=2249.120 E(IMPR)=66.758 E(VDW )=1498.215 E(ELEC)=-21964.663 | | E(HARM)=0.000 E(CDIH)=15.412 E(NCS )=0.000 E(NOE )=31.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.218 grad(E)=0.570 E(BOND)=561.375 E(ANGL)=236.627 | | E(DIHE)=2249.098 E(IMPR)=66.822 E(VDW )=1498.515 E(ELEC)=-21965.387 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=31.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17306.242 grad(E)=0.428 E(BOND)=561.378 E(ANGL)=236.589 | | E(DIHE)=2249.102 E(IMPR)=66.753 E(VDW )=1498.445 E(ELEC)=-21965.222 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=31.209 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.571 grad(E)=0.303 E(BOND)=561.485 E(ANGL)=236.719 | | E(DIHE)=2249.046 E(IMPR)=66.735 E(VDW )=1498.601 E(ELEC)=-21965.869 | | E(HARM)=0.000 E(CDIH)=15.533 E(NCS )=0.000 E(NOE )=31.180 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17306.628 grad(E)=0.414 E(BOND)=561.598 E(ANGL)=236.828 | | E(DIHE)=2249.012 E(IMPR)=66.789 E(VDW )=1498.702 E(ELEC)=-21966.273 | | E(HARM)=0.000 E(CDIH)=15.553 E(NCS )=0.000 E(NOE )=31.162 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17306.797 grad(E)=0.752 E(BOND)=561.853 E(ANGL)=236.725 | | E(DIHE)=2249.027 E(IMPR)=67.132 E(VDW )=1498.882 E(ELEC)=-21966.996 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=31.105 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17306.864 grad(E)=0.469 E(BOND)=561.745 E(ANGL)=236.749 | | E(DIHE)=2249.021 E(IMPR)=66.921 E(VDW )=1498.818 E(ELEC)=-21966.746 | | E(HARM)=0.000 E(CDIH)=15.502 E(NCS )=0.000 E(NOE )=31.125 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17307.189 grad(E)=0.292 E(BOND)=561.914 E(ANGL)=236.551 | | E(DIHE)=2249.052 E(IMPR)=66.965 E(VDW )=1498.896 E(ELEC)=-21967.116 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=31.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17307.242 grad(E)=0.370 E(BOND)=562.061 E(ANGL)=236.458 | | E(DIHE)=2249.072 E(IMPR)=67.053 E(VDW )=1498.946 E(ELEC)=-21967.337 | | E(HARM)=0.000 E(CDIH)=15.444 E(NCS )=0.000 E(NOE )=31.061 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17307.550 grad(E)=0.332 E(BOND)=562.236 E(ANGL)=236.379 | | E(DIHE)=2249.141 E(IMPR)=66.874 E(VDW )=1498.977 E(ELEC)=-21967.741 | | E(HARM)=0.000 E(CDIH)=15.556 E(NCS )=0.000 E(NOE )=31.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17307.580 grad(E)=0.445 E(BOND)=562.338 E(ANGL)=236.362 | | E(DIHE)=2249.172 E(IMPR)=66.847 E(VDW )=1498.993 E(ELEC)=-21967.912 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=31.015 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17307.855 grad(E)=0.491 E(BOND)=562.753 E(ANGL)=236.462 | | E(DIHE)=2249.266 E(IMPR)=66.783 E(VDW )=1498.984 E(ELEC)=-21968.642 | | E(HARM)=0.000 E(CDIH)=15.569 E(NCS )=0.000 E(NOE )=30.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17307.864 grad(E)=0.408 E(BOND)=562.677 E(ANGL)=236.440 | | E(DIHE)=2249.251 E(IMPR)=66.760 E(VDW )=1498.985 E(ELEC)=-21968.529 | | E(HARM)=0.000 E(CDIH)=15.574 E(NCS )=0.000 E(NOE )=30.978 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17308.160 grad(E)=0.320 E(BOND)=562.972 E(ANGL)=236.479 | | E(DIHE)=2249.321 E(IMPR)=66.847 E(VDW )=1498.959 E(ELEC)=-21969.076 | | E(HARM)=0.000 E(CDIH)=15.393 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17308.180 grad(E)=0.402 E(BOND)=563.089 E(ANGL)=236.504 | | E(DIHE)=2249.346 E(IMPR)=66.916 E(VDW )=1498.952 E(ELEC)=-21969.256 | | E(HARM)=0.000 E(CDIH)=15.335 E(NCS )=0.000 E(NOE )=30.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17308.468 grad(E)=0.421 E(BOND)=563.109 E(ANGL)=236.320 | | E(DIHE)=2249.432 E(IMPR)=66.967 E(VDW )=1498.942 E(ELEC)=-21969.501 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=30.901 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17308.469 grad(E)=0.395 E(BOND)=563.103 E(ANGL)=236.328 | | E(DIHE)=2249.426 E(IMPR)=66.953 E(VDW )=1498.942 E(ELEC)=-21969.486 | | E(HARM)=0.000 E(CDIH)=15.361 E(NCS )=0.000 E(NOE )=30.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17308.723 grad(E)=0.416 E(BOND)=562.720 E(ANGL)=236.022 | | E(DIHE)=2249.534 E(IMPR)=66.942 E(VDW )=1498.916 E(ELEC)=-21969.308 | | E(HARM)=0.000 E(CDIH)=15.569 E(NCS )=0.000 E(NOE )=30.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17308.725 grad(E)=0.382 E(BOND)=562.746 E(ANGL)=236.044 | | E(DIHE)=2249.525 E(IMPR)=66.929 E(VDW )=1498.918 E(ELEC)=-21969.323 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.771 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.321 E(NOE)= 5.150 NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.555 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.205 E(NOE)= 2.100 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.447 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.217 E(NOE)= 2.353 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.644 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.224 E(NOE)= 2.514 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.771 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.321 E(NOE)= 5.150 ========== spectrum 1 restraint 832 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.547 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.227 E(NOE)= 2.575 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 5 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 5 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.727 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.147 E(NOE)= 1.088 ========== spectrum 1 restraint 35 ========== set-i-atoms 23 GLU HA set-j-atoms 63 LEU HN R= 4.341 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.141 E(NOE)= 0.997 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.324 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.145 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 232 ========== set-i-atoms 85 ILE HB set-j-atoms 93 TYR HB2 R= 5.052 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.142 E(NOE)= 1.002 ========== spectrum 1 restraint 378 ========== set-i-atoms 36 PHE HD1 36 PHE HD2 set-j-atoms 54 MET HE1 54 MET HE2 54 MET HE3 R= 6.989 NOE= 0.00 (- 0.00/+ 6.88) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.493 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.143 E(NOE)= 1.026 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.555 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.205 E(NOE)= 2.100 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.823 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.193 E(NOE)= 1.862 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.450 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.447 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.217 E(NOE)= 2.353 ========== spectrum 1 restraint 707 ========== set-i-atoms 48 ARG HD1 set-j-atoms 49 SER HN R= 5.669 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.169 E(NOE)= 1.430 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.644 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.224 E(NOE)= 2.514 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.771 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.321 E(NOE)= 5.150 ========== spectrum 1 restraint 832 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.547 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.227 E(NOE)= 2.575 ========== spectrum 1 restraint 1120 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.152 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.122 E(NOE)= 0.749 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 16 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 16 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.223009E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 60.999 Energy= 0.044 C= 1.000 Equil= 28.000 Delta= -11.999 Range= 21.000 Exponent= 2 ======================================== 76 LEU C 77 GLU N 77 GLU CA 77 GLU C Dihedral= -99.547 Energy= 0.017 C= 1.000 Equil= -125.000 Delta= -7.453 Range= 18.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 2 RMS deviation= 1.346 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 1.34553 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 43 C | 44 N ) 1.269 1.329 -0.060 0.889 250.000 ( 56 C | 57 N ) 1.274 1.329 -0.055 0.763 250.000 ( 96 CA | 96 CB ) 1.591 1.540 0.051 0.643 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187602E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 104.685 111.140 -6.455 3.173 250.000 ( 24 CA | 24 CB | 24 HB ) 103.118 108.278 -5.159 0.405 50.000 ( 33 C | 34 N | 34 HN ) 114.055 119.249 -5.194 0.411 50.000 ( 39 CB | 39 OG1 | 39 HG1 ) 103.056 109.500 -6.444 0.632 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.674 120.002 -5.328 0.432 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.500 120.002 -5.501 0.461 50.000 ( 50 HN | 50 N | 50 CA ) 113.931 119.237 -5.306 0.429 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 117.972 124.504 -6.531 0.650 50.000 ( 50 HD1 | 50 CD1 | 50 NE1 ) 130.896 125.880 5.016 0.383 50.000 ( 71 CB | 71 CA | 71 C ) 114.389 109.075 5.314 2.150 250.000 ( 76 N | 76 CA | 76 HA ) 99.191 108.051 -8.860 1.196 50.000 ( 76 N | 76 CA | 76 C ) 117.187 111.140 6.047 2.785 250.000 ( 76 HA | 76 CA | 76 C ) 100.965 108.991 -8.027 0.981 50.000 ( 76 CB | 76 CA | 76 C ) 117.352 110.109 7.243 3.995 250.000 ( 76 CB | 76 CG | 76 HG ) 101.897 109.249 -7.352 0.823 50.000 ( 76 HG | 76 CG | 76 CD1 ) 113.179 108.128 5.051 0.389 50.000 ( 87 N | 87 CA | 87 C ) 105.284 111.140 -5.856 2.611 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.661 120.002 -5.341 0.434 50.000 ( 89 N | 89 CA | 89 C ) 106.081 111.140 -5.058 1.949 250.000 ( 93 CA | 93 CB | 93 HB1 ) 102.947 109.283 -6.336 0.612 50.000 ( 93 CA | 93 CB | 93 HB2 ) 114.559 109.283 5.276 0.424 50.000 ( 93 HB1 | 93 CB | 93 HB2 ) 104.140 109.407 -5.268 0.423 50.000 ( 95 CA | 95 CB | 95 HB ) 103.241 108.278 -5.036 0.386 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.105 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10453 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 168.387 180.000 11.613 4.108 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -173.224 180.000 -6.776 1.399 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.526 180.000 -7.474 1.702 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.049 180.000 -5.951 1.079 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.998 180.000 5.002 0.762 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.819 180.000 -5.181 0.818 100.000 0 ( 29 CA | 29 C | 30 N | 30 CA ) -173.702 180.000 -6.298 1.208 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.545 180.000 5.455 0.906 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.184 180.000 -5.816 1.031 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 174.744 180.000 5.256 0.842 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 172.218 180.000 7.782 1.845 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.267 180.000 -5.733 1.001 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.149 180.000 5.851 1.043 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.680 180.000 7.320 1.632 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.903 180.000 -5.097 0.791 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -172.680 180.000 -7.320 1.632 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 170.960 180.000 9.040 2.489 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.012 180.000 -6.988 1.488 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.758 180.000 -7.242 1.597 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.410 180.000 6.590 1.323 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.395 180.000 5.605 0.957 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.376 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.37561 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3126 atoms have been selected out of 4803 SELRPN: 3126 atoms have been selected out of 4803 SELRPN: 3126 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4803 SELRPN: 1677 atoms have been selected out of 4803 SELRPN: 1677 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9378 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17495.940 grad(E)=2.968 E(BOND)=562.746 E(ANGL)=113.089 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1498.918 E(ELEC)=-21969.323 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.5191 ----------------------- | Etotal =9642.859 grad(E)=123.200 E(BOND)=11706.743 E(ANGL)=14759.851 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=2238.531 E(ELEC)=-21360.896 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-17496.032 grad(E)=2.972 E(BOND)=562.193 E(ANGL)=112.953 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1498.746 E(ELEC)=-21968.555 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17496.176 grad(E)=2.969 E(BOND)=561.970 E(ANGL)=113.049 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1498.562 E(ELEC)=-21968.387 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-17496.247 grad(E)=2.974 E(BOND)=561.737 E(ANGL)=113.222 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1498.324 E(ELEC)=-21968.160 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17496.593 grad(E)=2.970 E(BOND)=561.501 E(ANGL)=113.261 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1497.901 E(ELEC)=-21967.887 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-17496.796 grad(E)=2.973 E(BOND)=561.357 E(ANGL)=113.357 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1497.308 E(ELEC)=-21967.449 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-17496.975 grad(E)=2.992 E(BOND)=561.672 E(ANGL)=112.234 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1496.421 E(ELEC)=-21965.932 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-17497.102 grad(E)=2.974 E(BOND)=561.443 E(ANGL)=112.605 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1496.748 E(ELEC)=-21966.528 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-17496.909 grad(E)=3.001 E(BOND)=565.048 E(ANGL)=114.220 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1496.304 E(ELEC)=-21971.112 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17497.218 grad(E)=2.967 E(BOND)=562.746 E(ANGL)=113.104 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1496.572 E(ELEC)=-21968.270 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-17497.267 grad(E)=2.967 E(BOND)=562.761 E(ANGL)=113.127 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1496.487 E(ELEC)=-21968.273 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0028 ----------------------- | Etotal =-17497.614 grad(E)=2.969 E(BOND)=562.951 E(ANGL)=113.353 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1495.743 E(ELEC)=-21968.291 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0042 ----------------------- | Etotal =-17497.810 grad(E)=2.980 E(BOND)=563.435 E(ANGL)=113.731 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1494.684 E(ELEC)=-21968.291 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-17497.834 grad(E)=3.014 E(BOND)=559.769 E(ANGL)=111.525 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1492.950 E(ELEC)=-21960.707 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0005 ----------------------- | Etotal =-17498.112 grad(E)=2.975 E(BOND)=561.467 E(ANGL)=112.455 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1493.772 E(ELEC)=-21964.437 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-17498.259 grad(E)=2.969 E(BOND)=562.381 E(ANGL)=113.261 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1493.148 E(ELEC)=-21965.679 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-17498.268 grad(E)=2.967 E(BOND)=562.180 E(ANGL)=113.091 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1493.268 E(ELEC)=-21965.438 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-17498.322 grad(E)=2.967 E(BOND)=562.277 E(ANGL)=113.170 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1493.116 E(ELEC)=-21965.514 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0036 ----------------------- | Etotal =-17498.579 grad(E)=2.974 E(BOND)=563.286 E(ANGL)=113.933 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1491.769 E(ELEC)=-21966.197 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-17498.742 grad(E)=2.985 E(BOND)=560.560 E(ANGL)=111.810 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1490.109 E(ELEC)=-21959.852 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-17498.776 grad(E)=2.974 E(BOND)=561.339 E(ANGL)=112.378 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1490.590 E(ELEC)=-21961.714 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17499.056 grad(E)=2.970 E(BOND)=561.584 E(ANGL)=112.618 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1489.590 E(ELEC)=-21961.479 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-17499.229 grad(E)=2.969 E(BOND)=562.145 E(ANGL)=113.060 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1488.015 E(ELEC)=-21961.079 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0013 ----------------------- | Etotal =-17499.258 grad(E)=2.979 E(BOND)=561.917 E(ANGL)=113.098 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1486.963 E(ELEC)=-21959.866 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0006 ----------------------- | Etotal =-17499.323 grad(E)=2.969 E(BOND)=561.971 E(ANGL)=113.055 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1487.439 E(ELEC)=-21960.419 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-17499.408 grad(E)=2.971 E(BOND)=561.777 E(ANGL)=112.998 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1486.989 E(ELEC)=-21959.803 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-17499.408 grad(E)=2.971 E(BOND)=561.790 E(ANGL)=112.999 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1487.027 E(ELEC)=-21959.855 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-17499.567 grad(E)=2.969 E(BOND)=561.752 E(ANGL)=113.058 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1486.688 E(ELEC)=-21959.695 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0025 ----------------------- | Etotal =-17499.994 grad(E)=2.973 E(BOND)=561.773 E(ANGL)=113.496 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1484.805 E(ELEC)=-21958.699 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0017 ----------------------- | Etotal =-17498.803 grad(E)=3.092 E(BOND)=558.122 E(ANGL)=111.070 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1482.629 E(ELEC)=-21949.256 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-17500.140 grad(E)=2.969 E(BOND)=560.667 E(ANGL)=112.687 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1484.246 E(ELEC)=-21956.370 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-17500.224 grad(E)=2.968 E(BOND)=561.705 E(ANGL)=113.213 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1484.029 E(ELEC)=-21957.801 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.232 grad(E)=2.969 E(BOND)=562.140 E(ANGL)=113.440 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1483.941 E(ELEC)=-21958.383 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-17500.350 grad(E)=2.967 E(BOND)=562.370 E(ANGL)=113.023 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1483.659 E(ELEC)=-21958.032 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.361 grad(E)=2.969 E(BOND)=562.487 E(ANGL)=112.866 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1483.547 E(ELEC)=-21957.891 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-17500.559 grad(E)=2.969 E(BOND)=562.326 E(ANGL)=112.694 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1483.125 E(ELEC)=-21957.335 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0022 ----------------------- | Etotal =-17500.776 grad(E)=2.983 E(BOND)=562.047 E(ANGL)=112.350 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1482.059 E(ELEC)=-21955.862 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-17501.007 grad(E)=2.980 E(BOND)=563.266 E(ANGL)=113.655 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1480.804 E(ELEC)=-21957.363 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-17501.063 grad(E)=2.971 E(BOND)=562.854 E(ANGL)=113.182 | | E(DIHE)=2249.525 E(IMPR)=2.669 E(VDW )=1481.179 E(ELEC)=-21956.910 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- 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 4803 X-PLOR> vector do (refx=x) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14409 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 670266 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 =-19300.684 grad(E)=2.583 E(BOND)=562.854 E(ANGL)=113.182 | | E(DIHE)=449.905 E(IMPR)=2.669 E(VDW )=1481.179 E(ELEC)=-21956.910 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=30.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19309.685 grad(E)=2.136 E(BOND)=558.980 E(ANGL)=114.428 | | E(DIHE)=449.965 E(IMPR)=2.787 E(VDW )=1479.422 E(ELEC)=-21959.181 | | E(HARM)=0.010 E(CDIH)=13.249 E(NCS )=0.000 E(NOE )=30.654 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19327.899 grad(E)=2.439 E(BOND)=553.826 E(ANGL)=124.692 | | E(DIHE)=450.327 E(IMPR)=3.472 E(VDW )=1472.056 E(ELEC)=-21969.118 | | E(HARM)=0.285 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=29.676 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19353.819 grad(E)=1.800 E(BOND)=544.531 E(ANGL)=138.988 | | E(DIHE)=450.568 E(IMPR)=5.001 E(VDW )=1463.706 E(ELEC)=-21989.429 | | E(HARM)=1.152 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=26.134 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19353.894 grad(E)=1.905 E(BOND)=545.000 E(ANGL)=140.078 | | E(DIHE)=450.586 E(IMPR)=5.108 E(VDW )=1463.265 E(ELEC)=-21990.583 | | E(HARM)=1.223 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=25.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19374.949 grad(E)=1.578 E(BOND)=541.420 E(ANGL)=144.327 | | E(DIHE)=450.966 E(IMPR)=6.996 E(VDW )=1453.799 E(ELEC)=-22001.166 | | E(HARM)=2.267 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=22.804 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-19378.314 grad(E)=2.228 E(BOND)=544.812 E(ANGL)=148.841 | | E(DIHE)=451.236 E(IMPR)=8.364 E(VDW )=1448.641 E(ELEC)=-22007.422 | | E(HARM)=3.143 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=21.120 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19393.422 grad(E)=2.303 E(BOND)=547.394 E(ANGL)=160.395 | | E(DIHE)=451.925 E(IMPR)=13.290 E(VDW )=1432.371 E(ELEC)=-22027.924 | | E(HARM)=6.606 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=17.875 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19396.153 grad(E)=1.582 E(BOND)=542.280 E(ANGL)=155.944 | | E(DIHE)=451.707 E(IMPR)=11.751 E(VDW )=1436.630 E(ELEC)=-22022.200 | | E(HARM)=5.458 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=18.709 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19408.511 grad(E)=1.225 E(BOND)=542.906 E(ANGL)=154.137 | | E(DIHE)=451.939 E(IMPR)=13.399 E(VDW )=1431.251 E(ELEC)=-22029.187 | | E(HARM)=6.696 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=17.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19410.742 grad(E)=1.715 E(BOND)=546.644 E(ANGL)=154.155 | | E(DIHE)=452.110 E(IMPR)=14.574 E(VDW )=1427.983 E(ELEC)=-22033.714 | | E(HARM)=7.646 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=16.538 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19421.530 grad(E)=1.835 E(BOND)=547.613 E(ANGL)=153.701 | | E(DIHE)=452.992 E(IMPR)=17.638 E(VDW )=1423.479 E(ELEC)=-22045.892 | | E(HARM)=10.421 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=14.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-19422.316 grad(E)=1.416 E(BOND)=545.378 E(ANGL)=153.153 | | E(DIHE)=452.800 E(IMPR)=16.956 E(VDW )=1424.318 E(ELEC)=-22043.363 | | E(HARM)=9.774 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=15.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19432.728 grad(E)=1.107 E(BOND)=542.512 E(ANGL)=154.637 | | E(DIHE)=453.197 E(IMPR)=18.569 E(VDW )=1423.073 E(ELEC)=-22054.260 | | E(HARM)=11.576 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=14.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-19433.817 grad(E)=1.462 E(BOND)=543.238 E(ANGL)=156.002 | | E(DIHE)=453.389 E(IMPR)=19.345 E(VDW )=1422.643 E(ELEC)=-22059.108 | | E(HARM)=12.484 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=14.069 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19440.993 grad(E)=1.707 E(BOND)=540.789 E(ANGL)=157.665 | | E(DIHE)=454.141 E(IMPR)=21.927 E(VDW )=1423.465 E(ELEC)=-22073.382 | | E(HARM)=15.915 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=13.178 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19442.171 grad(E)=1.177 E(BOND)=539.180 E(ANGL)=156.675 | | E(DIHE)=453.924 E(IMPR)=21.183 E(VDW )=1423.152 E(ELEC)=-22069.485 | | E(HARM)=14.897 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=13.403 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19449.633 grad(E)=0.899 E(BOND)=537.499 E(ANGL)=156.277 | | E(DIHE)=454.167 E(IMPR)=22.340 E(VDW )=1423.137 E(ELEC)=-22077.427 | | E(HARM)=16.640 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=13.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-19450.930 grad(E)=1.258 E(BOND)=538.709 E(ANGL)=156.729 | | E(DIHE)=454.328 E(IMPR)=23.114 E(VDW )=1423.232 E(ELEC)=-22082.402 | | E(HARM)=17.840 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=12.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19457.576 grad(E)=1.508 E(BOND)=539.608 E(ANGL)=158.483 | | E(DIHE)=454.710 E(IMPR)=25.058 E(VDW )=1421.737 E(ELEC)=-22095.368 | | E(HARM)=21.294 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=12.502 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-19457.994 grad(E)=1.190 E(BOND)=538.246 E(ANGL)=157.832 | | E(DIHE)=454.630 E(IMPR)=24.657 E(VDW )=1421.988 E(ELEC)=-22092.825 | | E(HARM)=20.570 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=12.558 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19465.943 grad(E)=0.894 E(BOND)=536.411 E(ANGL)=159.583 | | E(DIHE)=454.935 E(IMPR)=25.651 E(VDW )=1418.967 E(ELEC)=-22100.746 | | E(HARM)=23.202 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=12.184 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19466.526 grad(E)=1.133 E(BOND)=537.031 E(ANGL)=160.744 | | E(DIHE)=455.051 E(IMPR)=26.037 E(VDW )=1417.978 E(ELEC)=-22103.557 | | E(HARM)=24.222 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=12.069 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19472.701 grad(E)=1.390 E(BOND)=537.010 E(ANGL)=163.335 | | E(DIHE)=455.517 E(IMPR)=27.086 E(VDW )=1413.647 E(ELEC)=-22111.891 | | E(HARM)=27.723 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=11.646 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19472.968 grad(E)=1.139 E(BOND)=536.133 E(ANGL)=162.626 | | E(DIHE)=455.435 E(IMPR)=26.894 E(VDW )=1414.343 E(ELEC)=-22110.479 | | E(HARM)=27.090 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=11.706 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19478.829 grad(E)=1.086 E(BOND)=536.795 E(ANGL)=164.305 | | E(DIHE)=455.898 E(IMPR)=27.692 E(VDW )=1410.033 E(ELEC)=-22118.082 | | E(HARM)=30.216 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=11.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19478.873 grad(E)=0.998 E(BOND)=536.439 E(ANGL)=164.053 | | E(DIHE)=455.860 E(IMPR)=27.623 E(VDW )=1410.360 E(ELEC)=-22117.477 | | E(HARM)=29.950 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=11.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19483.562 grad(E)=0.889 E(BOND)=535.379 E(ANGL)=165.796 | | E(DIHE)=456.279 E(IMPR)=28.097 E(VDW )=1408.011 E(ELEC)=-22123.805 | | E(HARM)=32.275 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=11.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19483.566 grad(E)=0.918 E(BOND)=535.451 E(ANGL)=165.883 | | E(DIHE)=456.293 E(IMPR)=28.115 E(VDW )=1407.937 E(ELEC)=-22124.015 | | E(HARM)=32.357 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=11.245 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19487.793 grad(E)=0.822 E(BOND)=534.386 E(ANGL)=168.628 | | E(DIHE)=456.653 E(IMPR)=28.535 E(VDW )=1406.163 E(ELEC)=-22130.845 | | E(HARM)=34.464 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=10.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19487.813 grad(E)=0.879 E(BOND)=534.498 E(ANGL)=168.900 | | E(DIHE)=456.680 E(IMPR)=28.569 E(VDW )=1406.040 E(ELEC)=-22131.351 | | E(HARM)=34.628 E(CDIH)=3.300 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19491.273 grad(E)=0.883 E(BOND)=534.445 E(ANGL)=170.505 | | E(DIHE)=457.184 E(IMPR)=29.075 E(VDW )=1404.318 E(ELEC)=-22138.528 | | E(HARM)=36.828 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=10.704 | | 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= -0.0001 ----------------------- | Etotal =-19491.321 grad(E)=0.785 E(BOND)=534.179 E(ANGL)=170.253 | | E(DIHE)=457.129 E(IMPR)=29.017 E(VDW )=1404.488 E(ELEC)=-22137.776 | | E(HARM)=36.586 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=10.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19494.854 grad(E)=0.680 E(BOND)=534.165 E(ANGL)=170.275 | | E(DIHE)=457.495 E(IMPR)=29.457 E(VDW )=1403.686 E(ELEC)=-22142.495 | | E(HARM)=38.064 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=10.517 | | E(COUP)=0.000 E(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 =-19495.130 grad(E)=0.883 E(BOND)=534.793 E(ANGL)=170.514 | | E(DIHE)=457.634 E(IMPR)=29.634 E(VDW )=1403.420 E(ELEC)=-22144.232 | | E(HARM)=38.639 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=10.451 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19498.253 grad(E)=0.878 E(BOND)=535.612 E(ANGL)=171.148 | | E(DIHE)=458.009 E(IMPR)=30.347 E(VDW )=1402.369 E(ELEC)=-22150.392 | | E(HARM)=40.763 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=10.149 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19498.346 grad(E)=0.744 E(BOND)=535.131 E(ANGL)=170.941 | | E(DIHE)=457.952 E(IMPR)=30.235 E(VDW )=1402.508 E(ELEC)=-22149.491 | | E(HARM)=40.437 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=10.189 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19501.399 grad(E)=0.610 E(BOND)=534.347 E(ANGL)=170.756 | | E(DIHE)=458.235 E(IMPR)=30.731 E(VDW )=1402.192 E(ELEC)=-22153.028 | | E(HARM)=41.709 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=10.120 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19501.753 grad(E)=0.826 E(BOND)=534.677 E(ANGL)=170.915 | | E(DIHE)=458.375 E(IMPR)=30.984 E(VDW )=1402.074 E(ELEC)=-22154.716 | | E(HARM)=42.350 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=10.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19504.638 grad(E)=0.808 E(BOND)=534.225 E(ANGL)=171.990 | | E(DIHE)=458.679 E(IMPR)=31.690 E(VDW )=1401.754 E(ELEC)=-22160.164 | | E(HARM)=44.221 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=9.993 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14409 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19548.858 grad(E)=0.854 E(BOND)=534.225 E(ANGL)=171.990 | | E(DIHE)=458.679 E(IMPR)=31.690 E(VDW )=1401.754 E(ELEC)=-22160.164 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=9.993 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-19546.577 grad(E)=2.022 E(BOND)=538.585 E(ANGL)=172.865 | | E(DIHE)=458.695 E(IMPR)=32.378 E(VDW )=1400.146 E(ELEC)=-22163.519 | | E(HARM)=0.069 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=9.994 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-19550.904 grad(E)=0.645 E(BOND)=533.703 E(ANGL)=171.972 | | E(DIHE)=458.681 E(IMPR)=31.964 E(VDW )=1401.082 E(ELEC)=-22161.531 | | E(HARM)=0.011 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=9.989 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19552.612 grad(E)=0.450 E(BOND)=533.481 E(ANGL)=172.218 | | E(DIHE)=458.714 E(IMPR)=32.292 E(VDW )=1400.573 E(ELEC)=-22163.106 | | E(HARM)=0.035 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=9.976 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19553.125 grad(E)=0.614 E(BOND)=533.892 E(ANGL)=172.710 | | E(DIHE)=458.748 E(IMPR)=32.599 E(VDW )=1400.124 E(ELEC)=-22164.543 | | E(HARM)=0.075 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=9.968 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19555.603 grad(E)=0.632 E(BOND)=533.632 E(ANGL)=174.078 | | E(DIHE)=458.907 E(IMPR)=33.511 E(VDW )=1398.670 E(ELEC)=-22167.953 | | E(HARM)=0.205 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=9.968 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-19555.724 grad(E)=0.789 E(BOND)=533.900 E(ANGL)=174.598 | | E(DIHE)=458.953 E(IMPR)=33.769 E(VDW )=1398.287 E(ELEC)=-22168.891 | | E(HARM)=0.257 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=9.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19558.879 grad(E)=0.612 E(BOND)=533.118 E(ANGL)=177.427 | | E(DIHE)=459.223 E(IMPR)=35.271 E(VDW )=1396.052 E(ELEC)=-22174.249 | | E(HARM)=0.600 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=10.043 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19559.030 grad(E)=0.750 E(BOND)=533.294 E(ANGL)=178.386 | | E(DIHE)=459.300 E(IMPR)=35.694 E(VDW )=1395.474 E(ELEC)=-22175.708 | | E(HARM)=0.726 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=10.071 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19561.740 grad(E)=0.794 E(BOND)=533.073 E(ANGL)=181.407 | | E(DIHE)=459.665 E(IMPR)=37.680 E(VDW )=1393.634 E(ELEC)=-22182.005 | | E(HARM)=1.409 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=10.187 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-19561.762 grad(E)=0.727 E(BOND)=532.937 E(ANGL)=181.112 | | E(DIHE)=459.634 E(IMPR)=37.514 E(VDW )=1393.776 E(ELEC)=-22181.490 | | E(HARM)=1.342 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=10.175 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19564.446 grad(E)=0.645 E(BOND)=533.623 E(ANGL)=182.983 | | E(DIHE)=460.046 E(IMPR)=39.262 E(VDW )=1391.938 E(ELEC)=-22187.759 | | E(HARM)=2.141 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=10.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19564.451 grad(E)=0.673 E(BOND)=533.724 E(ANGL)=183.095 | | E(DIHE)=460.065 E(IMPR)=39.343 E(VDW )=1391.858 E(ELEC)=-22188.046 | | E(HARM)=2.184 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=10.204 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19566.931 grad(E)=0.654 E(BOND)=533.941 E(ANGL)=184.424 | | E(DIHE)=460.348 E(IMPR)=40.700 E(VDW )=1391.228 E(ELEC)=-22193.736 | | E(HARM)=3.080 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=10.174 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-19566.945 grad(E)=0.704 E(BOND)=534.083 E(ANGL)=184.570 | | E(DIHE)=460.372 E(IMPR)=40.812 E(VDW )=1391.183 E(ELEC)=-22194.199 | | E(HARM)=3.161 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=10.173 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19569.744 grad(E)=0.650 E(BOND)=533.701 E(ANGL)=186.593 | | E(DIHE)=460.792 E(IMPR)=41.998 E(VDW )=1390.782 E(ELEC)=-22200.862 | | E(HARM)=4.330 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=10.057 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-19569.785 grad(E)=0.733 E(BOND)=533.857 E(ANGL)=186.946 | | E(DIHE)=460.850 E(IMPR)=42.164 E(VDW )=1390.739 E(ELEC)=-22201.773 | | E(HARM)=4.509 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=10.044 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-19572.474 grad(E)=0.793 E(BOND)=533.551 E(ANGL)=188.120 | | E(DIHE)=461.247 E(IMPR)=43.303 E(VDW )=1391.084 E(ELEC)=-22208.902 | | E(HARM)=6.102 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=9.867 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-19572.481 grad(E)=0.753 E(BOND)=533.474 E(ANGL)=188.031 | | E(DIHE)=461.227 E(IMPR)=43.245 E(VDW )=1391.062 E(ELEC)=-22208.546 | | E(HARM)=6.015 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=9.875 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19575.603 grad(E)=0.712 E(BOND)=533.113 E(ANGL)=189.200 | | E(DIHE)=461.605 E(IMPR)=44.129 E(VDW )=1391.020 E(ELEC)=-22215.234 | | E(HARM)=7.706 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=9.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19575.685 grad(E)=0.833 E(BOND)=533.336 E(ANGL)=189.531 | | E(DIHE)=461.679 E(IMPR)=44.307 E(VDW )=1391.028 E(ELEC)=-22216.516 | | E(HARM)=8.063 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=9.691 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19578.815 grad(E)=0.784 E(BOND)=533.000 E(ANGL)=190.366 | | E(DIHE)=462.220 E(IMPR)=44.974 E(VDW )=1390.488 E(ELEC)=-22223.115 | | E(HARM)=10.379 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=9.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-19578.815 grad(E)=0.773 E(BOND)=532.976 E(ANGL)=190.343 | | E(DIHE)=462.212 E(IMPR)=44.963 E(VDW )=1390.495 E(ELEC)=-22223.016 | | E(HARM)=10.341 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=9.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-19581.996 grad(E)=0.612 E(BOND)=532.783 E(ANGL)=190.446 | | E(DIHE)=462.564 E(IMPR)=45.293 E(VDW )=1389.376 E(ELEC)=-22227.932 | | E(HARM)=12.420 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=9.477 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-19582.091 grad(E)=0.719 E(BOND)=533.045 E(ANGL)=190.584 | | E(DIHE)=462.638 E(IMPR)=45.370 E(VDW )=1389.164 E(ELEC)=-22228.949 | | E(HARM)=12.884 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=9.467 | | E(COUP)=0.000 E(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 =-19584.057 grad(E)=0.857 E(BOND)=534.585 E(ANGL)=191.889 | | E(DIHE)=463.079 E(IMPR)=45.759 E(VDW )=1386.784 E(ELEC)=-22234.104 | | E(HARM)=15.240 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=9.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-19584.261 grad(E)=0.635 E(BOND)=533.762 E(ANGL)=191.457 | | E(DIHE)=462.973 E(IMPR)=45.660 E(VDW )=1387.326 E(ELEC)=-22232.889 | | E(HARM)=14.658 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=9.532 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19586.206 grad(E)=0.467 E(BOND)=533.765 E(ANGL)=191.261 | | E(DIHE)=463.254 E(IMPR)=45.833 E(VDW )=1386.170 E(ELEC)=-22235.296 | | E(HARM)=15.990 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=9.628 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19586.248 grad(E)=0.535 E(BOND)=533.924 E(ANGL)=191.295 | | E(DIHE)=463.302 E(IMPR)=45.866 E(VDW )=1385.984 E(ELEC)=-22235.703 | | E(HARM)=16.225 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=9.648 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19587.575 grad(E)=0.576 E(BOND)=533.678 E(ANGL)=192.672 | | E(DIHE)=463.538 E(IMPR)=45.955 E(VDW )=1384.889 E(ELEC)=-22238.208 | | E(HARM)=17.241 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=9.806 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19587.578 grad(E)=0.554 E(BOND)=533.655 E(ANGL)=192.600 | | E(DIHE)=463.528 E(IMPR)=45.950 E(VDW )=1384.933 E(ELEC)=-22238.105 | | E(HARM)=17.198 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=9.798 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19588.999 grad(E)=0.430 E(BOND)=532.627 E(ANGL)=194.050 | | E(DIHE)=463.772 E(IMPR)=45.981 E(VDW )=1384.583 E(ELEC)=-22240.662 | | E(HARM)=18.056 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=10.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19589.003 grad(E)=0.454 E(BOND)=532.607 E(ANGL)=194.162 | | E(DIHE)=463.787 E(IMPR)=45.984 E(VDW )=1384.564 E(ELEC)=-22240.819 | | E(HARM)=18.111 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=10.080 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19590.009 grad(E)=0.458 E(BOND)=532.154 E(ANGL)=194.260 | | E(DIHE)=463.919 E(IMPR)=46.001 E(VDW )=1384.869 E(ELEC)=-22242.711 | | E(HARM)=18.572 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=10.256 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-19590.012 grad(E)=0.482 E(BOND)=532.165 E(ANGL)=194.276 | | E(DIHE)=463.926 E(IMPR)=46.003 E(VDW )=1384.887 E(ELEC)=-22242.814 | | E(HARM)=18.598 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=10.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19591.226 grad(E)=0.371 E(BOND)=531.994 E(ANGL)=194.308 | | E(DIHE)=464.157 E(IMPR)=46.165 E(VDW )=1385.041 E(ELEC)=-22245.081 | | E(HARM)=18.994 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=10.470 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-19591.278 grad(E)=0.447 E(BOND)=532.095 E(ANGL)=194.380 | | E(DIHE)=464.217 E(IMPR)=46.211 E(VDW )=1385.088 E(ELEC)=-22245.658 | | E(HARM)=19.102 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=10.526 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-19592.223 grad(E)=0.514 E(BOND)=533.169 E(ANGL)=192.872 | | E(DIHE)=464.418 E(IMPR)=46.492 E(VDW )=1385.097 E(ELEC)=-22247.467 | | E(HARM)=19.435 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=10.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-19592.239 grad(E)=0.453 E(BOND)=532.964 E(ANGL)=193.017 | | E(DIHE)=464.394 E(IMPR)=46.458 E(VDW )=1385.093 E(ELEC)=-22247.260 | | E(HARM)=19.393 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=10.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19593.133 grad(E)=0.416 E(BOND)=534.044 E(ANGL)=190.837 | | E(DIHE)=464.602 E(IMPR)=46.793 E(VDW )=1385.434 E(ELEC)=-22248.344 | | E(HARM)=19.604 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=10.604 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4803 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81622 17.31106 18.31178 velocity [A/ps] : 0.00256 -0.02203 0.00041 ang. mom. [amu A/ps] : 95534.74138 -41829.32702 -85447.80784 kin. ener. [Kcal/mol] : 0.14121 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81622 17.31106 18.31178 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)=-18199.935 E(kin)=1412.802 temperature=98.682 | | Etotal =-19612.737 grad(E)=0.467 E(BOND)=534.044 E(ANGL)=190.837 | | E(DIHE)=464.602 E(IMPR)=46.793 E(VDW )=1385.434 E(ELEC)=-22248.344 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=10.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16502.347 E(kin)=1181.591 temperature=82.532 | | Etotal =-17683.938 grad(E)=16.498 E(BOND)=1097.930 E(ANGL)=565.153 | | E(DIHE)=477.146 E(IMPR)=83.574 E(VDW )=1400.687 E(ELEC)=-21678.892 | | E(HARM)=356.915 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=10.567 | | 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)=-17203.971 E(kin)=1153.814 temperature=80.592 | | Etotal =-18357.785 grad(E)=12.925 E(BOND)=821.791 E(ANGL)=440.342 | | E(DIHE)=471.036 E(IMPR)=66.016 E(VDW )=1420.931 E(ELEC)=-21890.594 | | E(HARM)=294.676 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=13.025 | | 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 50 steps ----------------------- | E(kin)+E(total)=543.865 E(kin)=146.320 temperature=10.220 | | Etotal =470.626 grad(E)=2.448 E(BOND)=90.971 E(ANGL)=84.764 | | E(DIHE)=3.627 E(IMPR)=11.169 E(VDW )=30.483 E(ELEC)=237.040 | | E(HARM)=123.452 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=1.309 | | 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 670802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16784.227 E(kin)=1466.785 temperature=102.453 | | Etotal =-18251.012 grad(E)=15.141 E(BOND)=817.450 E(ANGL)=532.428 | | E(DIHE)=491.960 E(IMPR)=71.700 E(VDW )=1459.473 E(ELEC)=-21956.260 | | E(HARM)=310.125 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=16.505 | | 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)=-16569.327 E(kin)=1488.762 temperature=103.988 | | Etotal =-18058.089 grad(E)=14.714 E(BOND)=887.332 E(ANGL)=517.085 | | E(DIHE)=488.025 E(IMPR)=83.695 E(VDW )=1412.558 E(ELEC)=-21811.276 | | E(HARM)=346.314 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=13.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.813 E(kin)=124.795 temperature=8.717 | | Etotal =191.121 grad(E)=1.713 E(BOND)=87.591 E(ANGL)=61.856 | | E(DIHE)=4.690 E(IMPR)=5.805 E(VDW )=26.192 E(ELEC)=119.649 | | E(HARM)=30.608 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=1.611 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16886.649 E(kin)=1321.288 temperature=92.290 | | Etotal =-18207.937 grad(E)=13.819 E(BOND)=854.561 E(ANGL)=478.713 | | E(DIHE)=479.530 E(IMPR)=74.855 E(VDW )=1416.745 E(ELEC)=-21850.935 | | E(HARM)=320.495 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=13.113 | | 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 100 steps ----------------------- | E(kin)+E(total)=507.094 E(kin)=215.729 temperature=15.068 | | Etotal =389.182 grad(E)=2.294 E(BOND)=95.120 E(ANGL)=83.534 | | E(DIHE)=9.473 E(IMPR)=12.545 E(VDW )=28.725 E(ELEC)=191.898 | | E(HARM)=93.570 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=1.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16658.946 E(kin)=1450.211 temperature=101.295 | | Etotal =-18109.157 grad(E)=14.226 E(BOND)=842.027 E(ANGL)=478.079 | | E(DIHE)=493.123 E(IMPR)=73.851 E(VDW )=1426.300 E(ELEC)=-21789.477 | | E(HARM)=345.175 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=14.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16728.204 E(kin)=1410.516 temperature=98.522 | | Etotal =-18138.720 grad(E)=14.322 E(BOND)=870.520 E(ANGL)=492.724 | | E(DIHE)=492.733 E(IMPR)=69.230 E(VDW )=1452.196 E(ELEC)=-21868.805 | | E(HARM)=333.474 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=13.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.992 E(kin)=84.056 temperature=5.871 | | Etotal =92.109 grad(E)=1.334 E(BOND)=68.658 E(ANGL)=35.806 | | E(DIHE)=1.028 E(IMPR)=2.785 E(VDW )=8.821 E(ELEC)=47.781 | | E(HARM)=11.422 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=1.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16833.834 E(kin)=1351.031 temperature=94.367 | | Etotal =-18184.865 grad(E)=13.987 E(BOND)=859.881 E(ANGL)=483.383 | | E(DIHE)=483.931 E(IMPR)=72.980 E(VDW )=1428.562 E(ELEC)=-21856.892 | | E(HARM)=324.821 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=13.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=421.560 E(kin)=187.485 temperature=13.096 | | Etotal =323.833 grad(E)=2.039 E(BOND)=87.520 E(ANGL)=71.575 | | E(DIHE)=9.945 E(IMPR)=10.702 E(VDW )=29.246 E(ELEC)=159.317 | | E(HARM)=76.927 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=1.566 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16737.232 E(kin)=1419.231 temperature=99.131 | | Etotal =-18156.464 grad(E)=14.203 E(BOND)=866.004 E(ANGL)=482.910 | | E(DIHE)=481.974 E(IMPR)=71.904 E(VDW )=1429.354 E(ELEC)=-21844.243 | | E(HARM)=335.103 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=15.325 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16700.003 E(kin)=1445.402 temperature=100.959 | | Etotal =-18145.405 grad(E)=14.381 E(BOND)=857.815 E(ANGL)=492.523 | | E(DIHE)=486.912 E(IMPR)=76.831 E(VDW )=1422.500 E(ELEC)=-21835.794 | | E(HARM)=334.308 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=13.928 | | 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)=20.126 E(kin)=57.074 temperature=3.987 | | Etotal =55.080 grad(E)=0.652 E(BOND)=61.865 E(ANGL)=19.585 | | E(DIHE)=3.022 E(IMPR)=3.375 E(VDW )=10.161 E(ELEC)=42.634 | | E(HARM)=12.740 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16800.376 E(kin)=1374.623 temperature=96.015 | | Etotal =-18175.000 grad(E)=14.085 E(BOND)=859.364 E(ANGL)=485.668 | | E(DIHE)=484.677 E(IMPR)=73.943 E(VDW )=1427.046 E(ELEC)=-21851.618 | | E(HARM)=327.193 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=13.391 | | 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 200 steps ----------------------- | E(kin)+E(total)=369.790 E(kin)=169.844 temperature=11.863 | | Etotal =282.314 grad(E)=1.804 E(BOND)=81.869 E(ANGL)=62.879 | | E(DIHE)=8.839 E(IMPR)=9.567 E(VDW )=25.965 E(ELEC)=139.908 | | E(HARM)=67.050 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=1.571 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81689 17.31206 18.31142 velocity [A/ps] : -0.00695 0.02218 0.00001 ang. mom. [amu A/ps] : 10364.09137 -10651.20325-111481.63048 kin. ener. [Kcal/mol] : 0.15506 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81689 17.31206 18.31142 velocity [A/ps] : -0.02713 -0.01820 -0.01840 ang. mom. [amu A/ps] : 123914.13145 -6686.80344 -31466.13481 kin. ener. [Kcal/mol] : 0.40346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81689 17.31206 18.31142 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)=-15678.083 E(kin)=2813.484 temperature=196.517 | | Etotal =-18491.567 grad(E)=13.848 E(BOND)=866.004 E(ANGL)=482.910 | | E(DIHE)=481.974 E(IMPR)=71.904 E(VDW )=1429.354 E(ELEC)=-21844.243 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=15.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13516.427 E(kin)=2652.314 temperature=185.260 | | Etotal =-16168.741 grad(E)=22.475 E(BOND)=1470.784 E(ANGL)=881.398 | | E(DIHE)=494.531 E(IMPR)=102.183 E(VDW )=1418.539 E(ELEC)=-21234.422 | | E(HARM)=669.894 E(CDIH)=12.434 E(NCS )=0.000 E(NOE )=15.918 | | 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)=-14391.231 E(kin)=2507.442 temperature=175.141 | | Etotal =-16898.673 grad(E)=20.027 E(BOND)=1223.650 E(ANGL)=759.903 | | E(DIHE)=486.267 E(IMPR)=85.289 E(VDW )=1438.925 E(ELEC)=-21482.840 | | E(HARM)=565.863 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=16.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=697.416 E(kin)=176.317 temperature=12.315 | | Etotal =589.695 grad(E)=1.738 E(BOND)=102.222 E(ANGL)=94.959 | | E(DIHE)=3.023 E(IMPR)=9.859 E(VDW )=47.405 E(ELEC)=251.315 | | E(HARM)=220.664 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=2.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13746.735 E(kin)=2899.600 temperature=202.532 | | Etotal =-16646.335 grad(E)=22.192 E(BOND)=1303.167 E(ANGL)=882.619 | | E(DIHE)=497.311 E(IMPR)=97.382 E(VDW )=1505.677 E(ELEC)=-21567.334 | | E(HARM)=604.641 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=21.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13578.974 E(kin)=2909.565 temperature=203.229 | | Etotal =-16488.540 grad(E)=21.635 E(BOND)=1334.354 E(ANGL)=847.313 | | E(DIHE)=495.681 E(IMPR)=98.850 E(VDW )=1450.510 E(ELEC)=-21373.066 | | E(HARM)=633.388 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=16.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.010 E(kin)=97.490 temperature=6.810 | | Etotal =149.896 grad(E)=1.041 E(BOND)=76.204 E(ANGL)=53.683 | | E(DIHE)=1.361 E(IMPR)=3.765 E(VDW )=39.104 E(ELEC)=129.655 | | E(HARM)=16.356 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=2.381 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13985.102 E(kin)=2708.504 temperature=189.185 | | Etotal =-16693.606 grad(E)=20.831 E(BOND)=1279.002 E(ANGL)=803.608 | | E(DIHE)=490.974 E(IMPR)=92.069 E(VDW )=1444.718 E(ELEC)=-21427.953 | | E(HARM)=599.626 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=16.832 | | 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 100 steps ----------------------- | E(kin)+E(total)=642.913 E(kin)=246.418 temperature=17.212 | | Etotal =476.609 grad(E)=1.643 E(BOND)=105.792 E(ANGL)=88.655 | | E(DIHE)=5.259 E(IMPR)=10.082 E(VDW )=43.838 E(ELEC)=207.358 | | E(HARM)=160.063 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=2.587 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13636.503 E(kin)=2817.317 temperature=196.785 | | Etotal =-16453.821 grad(E)=21.688 E(BOND)=1317.894 E(ANGL)=857.939 | | E(DIHE)=497.612 E(IMPR)=93.482 E(VDW )=1477.663 E(ELEC)=-21360.369 | | E(HARM)=639.442 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=16.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13734.844 E(kin)=2841.928 temperature=198.504 | | Etotal =-16576.772 grad(E)=21.289 E(BOND)=1306.603 E(ANGL)=833.599 | | E(DIHE)=496.313 E(IMPR)=87.042 E(VDW )=1473.990 E(ELEC)=-21434.436 | | E(HARM)=636.280 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=16.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.368 E(kin)=81.135 temperature=5.667 | | Etotal =103.693 grad(E)=0.943 E(BOND)=69.061 E(ANGL)=45.581 | | E(DIHE)=1.938 E(IMPR)=4.388 E(VDW )=11.367 E(ELEC)=50.158 | | E(HARM)=25.333 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=2.198 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13901.683 E(kin)=2752.978 temperature=192.291 | | Etotal =-16654.662 grad(E)=20.984 E(BOND)=1288.202 E(ANGL)=813.605 | | E(DIHE)=492.753 E(IMPR)=90.394 E(VDW )=1454.475 E(ELEC)=-21430.114 | | E(HARM)=611.844 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=16.645 | | 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 150 steps ----------------------- | E(kin)+E(total)=538.944 E(kin)=215.943 temperature=15.083 | | Etotal =397.561 grad(E)=1.463 E(BOND)=96.023 E(ANGL)=78.308 | | E(DIHE)=5.101 E(IMPR)=8.933 E(VDW )=38.918 E(ELEC)=171.793 | | E(HARM)=132.637 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=2.479 | | 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 670564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13790.979 E(kin)=3063.833 temperature=214.004 | | Etotal =-16854.813 grad(E)=19.653 E(BOND)=1214.820 E(ANGL)=756.851 | | E(DIHE)=487.175 E(IMPR)=89.151 E(VDW )=1466.922 E(ELEC)=-21508.495 | | E(HARM)=608.711 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=20.593 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13679.415 E(kin)=2895.161 temperature=202.222 | | Etotal =-16574.576 grad(E)=21.325 E(BOND)=1309.788 E(ANGL)=843.028 | | E(DIHE)=491.768 E(IMPR)=93.500 E(VDW )=1463.538 E(ELEC)=-21424.890 | | E(HARM)=623.759 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=17.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.463 E(kin)=65.110 temperature=4.548 | | Etotal =90.294 grad(E)=0.820 E(BOND)=61.624 E(ANGL)=39.025 | | E(DIHE)=2.040 E(IMPR)=1.920 E(VDW )=6.016 E(ELEC)=66.317 | | E(HARM)=4.355 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13846.116 E(kin)=2788.524 temperature=194.774 | | Etotal =-16634.640 grad(E)=21.069 E(BOND)=1293.599 E(ANGL)=820.961 | | E(DIHE)=492.507 E(IMPR)=91.170 E(VDW )=1456.741 E(ELEC)=-21428.808 | | E(HARM)=614.823 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=16.767 | | 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 200 steps ----------------------- | E(kin)+E(total)=477.055 E(kin)=199.559 temperature=13.939 | | Etotal =348.973 grad(E)=1.340 E(BOND)=89.174 E(ANGL)=71.709 | | E(DIHE)=4.554 E(IMPR)=7.911 E(VDW )=34.065 E(ELEC)=152.444 | | E(HARM)=115.003 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=2.505 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81678 17.31307 18.31097 velocity [A/ps] : 0.00212 0.01348 -0.00461 ang. mom. [amu A/ps] : -90261.72303-214638.71964 -73670.78863 kin. ener. [Kcal/mol] : 0.05954 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81678 17.31307 18.31097 velocity [A/ps] : 0.00853 0.01716 0.03431 ang. mom. [amu A/ps] : 14845.24108 192148.28896 41561.18977 kin. ener. [Kcal/mol] : 0.44310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81678 17.31307 18.31097 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)=-13132.709 E(kin)=4330.815 temperature=302.501 | | Etotal =-17463.524 grad(E)=19.162 E(BOND)=1214.820 E(ANGL)=756.851 | | E(DIHE)=487.175 E(IMPR)=89.151 E(VDW )=1466.922 E(ELEC)=-21508.495 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=20.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10467.141 E(kin)=4088.286 temperature=285.560 | | Etotal =-14555.427 grad(E)=27.779 E(BOND)=1942.880 E(ANGL)=1215.994 | | E(DIHE)=506.911 E(IMPR)=123.274 E(VDW )=1376.061 E(ELEC)=-20740.552 | | E(HARM)=994.334 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=14.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11584.785 E(kin)=3856.357 temperature=269.360 | | Etotal =-15441.143 grad(E)=25.301 E(BOND)=1637.598 E(ANGL)=1082.984 | | E(DIHE)=496.596 E(IMPR)=99.975 E(VDW )=1446.828 E(ELEC)=-21067.297 | | E(HARM)=833.148 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=19.055 | | 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)=880.295 E(kin)=220.059 temperature=15.371 | | Etotal =769.357 grad(E)=1.915 E(BOND)=124.420 E(ANGL)=124.302 | | E(DIHE)=4.826 E(IMPR)=12.082 E(VDW )=70.999 E(ELEC)=301.933 | | E(HARM)=333.747 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=4.432 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10680.822 E(kin)=4329.730 temperature=302.425 | | Etotal =-15010.552 grad(E)=28.028 E(BOND)=1797.174 E(ANGL)=1268.645 | | E(DIHE)=504.439 E(IMPR)=118.800 E(VDW )=1551.170 E(ELEC)=-21193.493 | | E(HARM)=919.082 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=20.099 | | 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)=-10480.002 E(kin)=4338.820 temperature=303.060 | | Etotal =-14818.821 grad(E)=27.134 E(BOND)=1790.454 E(ANGL)=1213.215 | | E(DIHE)=505.452 E(IMPR)=120.253 E(VDW )=1465.577 E(ELEC)=-20893.525 | | E(HARM)=950.671 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=19.621 | | 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 50 steps ----------------------- | E(kin)+E(total)=99.320 E(kin)=121.859 temperature=8.512 | | Etotal =175.428 grad(E)=1.203 E(BOND)=68.514 E(ANGL)=78.611 | | E(DIHE)=2.930 E(IMPR)=3.547 E(VDW )=65.040 E(ELEC)=161.545 | | E(HARM)=32.113 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=2.479 | | 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)=-11032.393 E(kin)=4097.589 temperature=286.210 | | Etotal =-15129.982 grad(E)=26.218 E(BOND)=1714.026 E(ANGL)=1148.100 | | E(DIHE)=501.024 E(IMPR)=110.114 E(VDW )=1456.203 E(ELEC)=-20980.411 | | E(HARM)=891.910 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=19.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=835.182 E(kin)=299.717 temperature=20.935 | | Etotal =638.877 grad(E)=1.843 E(BOND)=126.208 E(ANGL)=122.700 | | E(DIHE)=5.962 E(IMPR)=13.494 E(VDW )=68.727 E(ELEC)=257.254 | | E(HARM)=244.258 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10711.803 E(kin)=4294.718 temperature=299.979 | | Etotal =-15006.521 grad(E)=26.585 E(BOND)=1767.995 E(ANGL)=1197.173 | | E(DIHE)=509.129 E(IMPR)=104.445 E(VDW )=1471.569 E(ELEC)=-21005.116 | | E(HARM)=927.280 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=14.871 | | 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)=-10727.532 E(kin)=4296.823 temperature=300.126 | | Etotal =-15024.355 grad(E)=26.729 E(BOND)=1764.562 E(ANGL)=1173.515 | | E(DIHE)=503.450 E(IMPR)=104.099 E(VDW )=1492.596 E(ELEC)=-21023.591 | | E(HARM)=933.838 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=19.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.961 E(kin)=93.666 temperature=6.542 | | Etotal =94.615 grad(E)=1.103 E(BOND)=64.330 E(ANGL)=68.714 | | E(DIHE)=2.758 E(IMPR)=6.111 E(VDW )=30.176 E(ELEC)=62.586 | | E(HARM)=15.044 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=2.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10930.773 E(kin)=4164.000 temperature=290.849 | | Etotal =-15094.773 grad(E)=26.388 E(BOND)=1730.871 E(ANGL)=1156.572 | | E(DIHE)=501.833 E(IMPR)=108.109 E(VDW )=1468.334 E(ELEC)=-20994.804 | | E(HARM)=905.886 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=19.260 | | 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 150 steps ----------------------- | E(kin)+E(total)=696.988 E(kin)=267.642 temperature=18.694 | | Etotal =526.851 grad(E)=1.652 E(BOND)=112.098 E(ANGL)=108.417 | | E(DIHE)=5.248 E(IMPR)=11.911 E(VDW )=61.211 E(ELEC)=214.102 | | E(HARM)=200.601 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=3.346 | | 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 670383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10705.553 E(kin)=4553.273 temperature=318.039 | | Etotal =-15258.826 grad(E)=24.823 E(BOND)=1642.966 E(ANGL)=1084.214 | | E(DIHE)=503.084 E(IMPR)=117.802 E(VDW )=1467.274 E(ELEC)=-20994.106 | | E(HARM)=889.575 E(CDIH)=10.862 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)=-10695.421 E(kin)=4300.944 temperature=300.414 | | Etotal =-14996.365 grad(E)=26.704 E(BOND)=1758.598 E(ANGL)=1183.273 | | E(DIHE)=505.551 E(IMPR)=108.706 E(VDW )=1499.849 E(ELEC)=-21006.492 | | E(HARM)=925.869 E(CDIH)=9.131 E(NCS )=0.000 E(NOE )=19.150 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.696 E(kin)=94.062 temperature=6.570 | | Etotal =94.402 grad(E)=1.019 E(BOND)=70.660 E(ANGL)=59.073 | | E(DIHE)=2.522 E(IMPR)=5.385 E(VDW )=18.796 E(ELEC)=40.767 | | E(HARM)=10.511 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=3.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10871.935 E(kin)=4198.236 temperature=293.240 | | Etotal =-15070.171 grad(E)=26.467 E(BOND)=1737.803 E(ANGL)=1163.247 | | E(DIHE)=502.762 E(IMPR)=108.258 E(VDW )=1476.213 E(ELEC)=-20997.726 | | E(HARM)=910.882 E(CDIH)=9.158 E(NCS )=0.000 E(NOE )=19.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=612.185 E(kin)=243.829 temperature=17.031 | | Etotal =460.677 grad(E)=1.525 E(BOND)=104.004 E(ANGL)=99.105 | | E(DIHE)=4.983 E(IMPR)=10.664 E(VDW )=55.539 E(ELEC)=186.604 | | E(HARM)=174.021 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=3.312 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81619 17.31702 18.31233 velocity [A/ps] : 0.00474 0.03063 -0.01350 ang. mom. [amu A/ps] :-154715.91977 9602.25541 135943.32553 kin. ener. [Kcal/mol] : 0.32798 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81619 17.31702 18.31233 velocity [A/ps] : 0.03244 0.00858 0.01772 ang. mom. [amu A/ps] :-226789.61559 16968.56788 -98142.67897 kin. ener. [Kcal/mol] : 0.41326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81619 17.31702 18.31233 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)=-10479.593 E(kin)=5668.808 temperature=395.957 | | Etotal =-16148.401 grad(E)=24.336 E(BOND)=1642.966 E(ANGL)=1084.214 | | E(DIHE)=503.084 E(IMPR)=117.802 E(VDW )=1467.274 E(ELEC)=-20994.106 | | E(HARM)=0.000 E(CDIH)=10.862 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 | ------------------------------------------------------------------------------- NBONDS: found 670088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7404.045 E(kin)=5422.894 temperature=378.781 | | Etotal =-12826.939 grad(E)=31.690 E(BOND)=2493.265 E(ANGL)=1563.185 | | E(DIHE)=512.323 E(IMPR)=139.219 E(VDW )=1377.414 E(ELEC)=-20279.855 | | E(HARM)=1334.474 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=23.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8677.724 E(kin)=5217.849 temperature=364.458 | | Etotal =-13895.574 grad(E)=29.400 E(BOND)=2090.442 E(ANGL)=1404.390 | | E(DIHE)=509.248 E(IMPR)=119.079 E(VDW )=1455.538 E(ELEC)=-20585.283 | | E(HARM)=1079.616 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=22.570 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1020.262 E(kin)=250.946 temperature=17.528 | | Etotal =887.932 grad(E)=1.657 E(BOND)=162.902 E(ANGL)=128.621 | | E(DIHE)=4.604 E(IMPR)=11.864 E(VDW )=74.858 E(ELEC)=285.733 | | E(HARM)=438.392 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=6.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7594.878 E(kin)=5796.587 temperature=404.882 | | Etotal =-13391.465 grad(E)=31.714 E(BOND)=2230.315 E(ANGL)=1547.370 | | E(DIHE)=529.057 E(IMPR)=128.039 E(VDW )=1482.201 E(ELEC)=-20541.813 | | E(HARM)=1202.848 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=24.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7389.719 E(kin)=5769.649 temperature=403.001 | | Etotal =-13159.368 grad(E)=31.253 E(BOND)=2271.709 E(ANGL)=1526.828 | | E(DIHE)=521.964 E(IMPR)=126.091 E(VDW )=1434.333 E(ELEC)=-20298.640 | | E(HARM)=1224.064 E(CDIH)=10.840 E(NCS )=0.000 E(NOE )=23.442 | | 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)=113.194 E(kin)=125.015 temperature=8.732 | | Etotal =185.240 grad(E)=0.860 E(BOND)=91.622 E(ANGL)=71.213 | | E(DIHE)=3.954 E(IMPR)=4.668 E(VDW )=37.805 E(ELEC)=135.934 | | E(HARM)=47.638 E(CDIH)=3.039 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 100 steps ----------------------------- | E(kin)+E(total)=-8033.722 E(kin)=5493.749 temperature=383.730 | | Etotal =-13527.471 grad(E)=30.327 E(BOND)=2181.076 E(ANGL)=1465.609 | | E(DIHE)=515.606 E(IMPR)=122.585 E(VDW )=1444.936 E(ELEC)=-20441.961 | | E(HARM)=1151.840 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=23.006 | | 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 100 steps ----------------------- | E(kin)+E(total)=970.367 E(kin)=339.738 temperature=23.730 | | Etotal =739.506 grad(E)=1.613 E(BOND)=160.250 E(ANGL)=120.645 | | E(DIHE)=7.671 E(IMPR)=9.673 E(VDW )=60.241 E(ELEC)=265.710 | | E(HARM)=320.070 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=4.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7626.456 E(kin)=5594.479 temperature=390.765 | | Etotal =-13220.935 grad(E)=31.550 E(BOND)=2212.984 E(ANGL)=1590.380 | | E(DIHE)=527.127 E(IMPR)=131.468 E(VDW )=1456.896 E(ELEC)=-20378.981 | | E(HARM)=1214.083 E(CDIH)=7.969 E(NCS )=0.000 E(NOE )=17.139 | | 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)=-7642.309 E(kin)=5726.009 temperature=399.953 | | Etotal =-13368.318 grad(E)=30.882 E(BOND)=2236.075 E(ANGL)=1504.873 | | E(DIHE)=528.946 E(IMPR)=122.446 E(VDW )=1490.509 E(ELEC)=-20515.580 | | E(HARM)=1230.055 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=24.027 | | 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)=15.063 E(kin)=93.308 temperature=6.517 | | Etotal =92.822 grad(E)=0.833 E(BOND)=75.980 E(ANGL)=61.192 | | E(DIHE)=2.181 E(IMPR)=6.364 E(VDW )=13.409 E(ELEC)=65.166 | | E(HARM)=23.700 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=3.471 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7903.251 E(kin)=5571.169 temperature=389.137 | | Etotal =-13474.420 grad(E)=30.512 E(BOND)=2199.409 E(ANGL)=1478.697 | | E(DIHE)=520.053 E(IMPR)=122.539 E(VDW )=1460.127 E(ELEC)=-20466.501 | | E(HARM)=1177.911 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=23.346 | | 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 150 steps ----------------------- | E(kin)+E(total)=813.550 E(kin)=303.048 temperature=21.167 | | Etotal =610.803 grad(E)=1.426 E(BOND)=140.416 E(ANGL)=106.274 | | E(DIHE)=8.965 E(IMPR)=8.711 E(VDW )=54.229 E(ELEC)=222.907 | | E(HARM)=264.279 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=4.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7718.537 E(kin)=5941.579 temperature=415.010 | | Etotal =-13660.116 grad(E)=29.343 E(BOND)=2093.493 E(ANGL)=1414.039 | | E(DIHE)=528.697 E(IMPR)=127.638 E(VDW )=1497.304 E(ELEC)=-20509.504 | | E(HARM)=1148.218 E(CDIH)=19.440 E(NCS )=0.000 E(NOE )=20.559 | | 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)=-7605.401 E(kin)=5748.922 temperature=401.553 | | Etotal =-13354.323 grad(E)=30.836 E(BOND)=2236.241 E(ANGL)=1501.299 | | E(DIHE)=525.476 E(IMPR)=130.829 E(VDW )=1463.487 E(ELEC)=-20490.657 | | E(HARM)=1247.587 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=19.623 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.826 E(kin)=93.565 temperature=6.535 | | Etotal =114.207 grad(E)=0.760 E(BOND)=76.458 E(ANGL)=49.724 | | E(DIHE)=1.875 E(IMPR)=3.261 E(VDW )=16.143 E(ELEC)=52.167 | | E(HARM)=49.344 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=3.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7828.788 E(kin)=5615.607 temperature=392.241 | | Etotal =-13444.396 grad(E)=30.593 E(BOND)=2208.617 E(ANGL)=1484.348 | | E(DIHE)=521.409 E(IMPR)=124.611 E(VDW )=1460.967 E(ELEC)=-20472.540 | | E(HARM)=1195.330 E(CDIH)=10.447 E(NCS )=0.000 E(NOE )=22.416 | | E(COUP)=0.000 E(CARB)=0.000 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)=716.644 E(kin)=277.473 temperature=19.381 | | Etotal =534.579 grad(E)=1.300 E(BOND)=128.465 E(ANGL)=95.836 | | E(DIHE)=8.165 E(IMPR)=8.512 E(VDW )=47.674 E(ELEC)=195.078 | | E(HARM)=232.167 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=4.700 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81308 17.31604 18.31078 velocity [A/ps] : 0.00162 0.01095 -0.02151 ang. mom. [amu A/ps] :-143052.01333-174400.15511 935.01075 kin. ener. [Kcal/mol] : 0.16790 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1891 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81308 17.31604 18.31078 velocity [A/ps] : 0.00817 0.03748 0.07145 ang. mom. [amu A/ps] :-119871.83767-233812.23525 177235.44496 kin. ener. [Kcal/mol] : 1.88753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81308 17.31604 18.31078 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)=-7455.076 E(kin)=7353.258 temperature=513.613 | | Etotal =-14808.334 grad(E)=28.769 E(BOND)=2093.493 E(ANGL)=1414.039 | | E(DIHE)=528.697 E(IMPR)=127.638 E(VDW )=1497.304 E(ELEC)=-20509.504 | | E(HARM)=0.000 E(CDIH)=19.440 E(NCS )=0.000 E(NOE )=20.559 | | 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 669716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4301.203 E(kin)=6964.016 temperature=486.425 | | Etotal =-11265.219 grad(E)=35.567 E(BOND)=2795.774 E(ANGL)=1917.207 | | E(DIHE)=530.207 E(IMPR)=148.236 E(VDW )=1372.298 E(ELEC)=-19719.110 | | E(HARM)=1647.411 E(CDIH)=15.394 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)=-5701.942 E(kin)=6635.879 temperature=463.506 | | Etotal =-12337.821 grad(E)=33.561 E(BOND)=2514.749 E(ANGL)=1759.830 | | E(DIHE)=526.782 E(IMPR)=130.433 E(VDW )=1494.106 E(ELEC)=-20138.609 | | E(HARM)=1337.322 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=21.702 | | 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)=1081.042 E(kin)=265.470 temperature=18.543 | | Etotal =990.775 grad(E)=1.682 E(BOND)=155.861 E(ANGL)=137.266 | | E(DIHE)=2.061 E(IMPR)=10.094 E(VDW )=120.630 E(ELEC)=312.249 | | E(HARM)=566.975 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=2.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4401.398 E(kin)=7159.040 temperature=500.048 | | Etotal =-11560.438 grad(E)=35.889 E(BOND)=2608.417 E(ANGL)=2010.639 | | E(DIHE)=516.793 E(IMPR)=149.002 E(VDW )=1509.687 E(ELEC)=-19920.464 | | E(HARM)=1526.994 E(CDIH)=14.655 E(NCS )=0.000 E(NOE )=23.838 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4291.592 E(kin)=7180.892 temperature=501.574 | | Etotal =-11472.485 grad(E)=35.314 E(BOND)=2717.368 E(ANGL)=1937.512 | | E(DIHE)=526.481 E(IMPR)=150.404 E(VDW )=1400.558 E(ELEC)=-19750.367 | | E(HARM)=1503.353 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=28.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.090 E(kin)=109.006 temperature=7.614 | | Etotal =137.045 grad(E)=0.781 E(BOND)=95.919 E(ANGL)=77.761 | | E(DIHE)=5.104 E(IMPR)=4.667 E(VDW )=48.670 E(ELEC)=136.393 | | E(HARM)=45.887 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=5.466 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4996.767 E(kin)=6908.386 temperature=482.540 | | Etotal =-11905.153 grad(E)=34.437 E(BOND)=2616.059 E(ANGL)=1848.671 | | E(DIHE)=526.631 E(IMPR)=140.418 E(VDW )=1447.332 E(ELEC)=-19944.488 | | E(HARM)=1420.337 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=25.280 | | 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)=1041.389 E(kin)=339.762 temperature=23.732 | | Etotal =829.102 grad(E)=1.577 E(BOND)=164.348 E(ANGL)=142.608 | | E(DIHE)=3.895 E(IMPR)=12.710 E(VDW )=103.189 E(ELEC)=309.409 | | E(HARM)=410.700 E(CDIH)=4.399 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 | ------------------------------------------------------------------------------- NBONDS: found 668831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4366.224 E(kin)=7066.869 temperature=493.610 | | Etotal =-11433.093 grad(E)=35.363 E(BOND)=2685.407 E(ANGL)=1898.005 | | E(DIHE)=538.549 E(IMPR)=140.896 E(VDW )=1495.411 E(ELEC)=-19725.342 | | E(HARM)=1495.901 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=25.309 | | 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)=-4434.601 E(kin)=7148.905 temperature=499.340 | | Etotal =-11583.506 grad(E)=35.086 E(BOND)=2671.568 E(ANGL)=1887.415 | | E(DIHE)=527.860 E(IMPR)=135.270 E(VDW )=1481.700 E(ELEC)=-19838.015 | | E(HARM)=1513.145 E(CDIH)=14.366 E(NCS )=0.000 E(NOE )=23.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.827 E(kin)=98.055 temperature=6.849 | | Etotal =109.983 grad(E)=0.711 E(BOND)=90.805 E(ANGL)=57.293 | | E(DIHE)=5.735 E(IMPR)=9.731 E(VDW )=18.889 E(ELEC)=81.000 | | E(HARM)=24.245 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=3.388 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4809.378 E(kin)=6988.559 temperature=488.140 | | Etotal =-11797.937 grad(E)=34.654 E(BOND)=2634.562 E(ANGL)=1861.586 | | E(DIHE)=527.041 E(IMPR)=138.702 E(VDW )=1458.788 E(ELEC)=-19908.997 | | E(HARM)=1451.273 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=24.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=891.024 E(kin)=304.991 temperature=21.303 | | Etotal =696.631 grad(E)=1.386 E(BOND)=146.424 E(ANGL)=122.417 | | E(DIHE)=4.627 E(IMPR)=12.048 E(VDW )=86.488 E(ELEC)=261.780 | | E(HARM)=338.467 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=5.070 | | 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 668674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4458.394 E(kin)=7423.082 temperature=518.490 | | Etotal =-11881.476 grad(E)=33.761 E(BOND)=2487.257 E(ANGL)=1834.822 | | E(DIHE)=540.219 E(IMPR)=134.913 E(VDW )=1525.973 E(ELEC)=-19872.017 | | E(HARM)=1417.876 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=32.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4405.051 E(kin)=7181.306 temperature=501.603 | | Etotal =-11586.357 grad(E)=35.103 E(BOND)=2691.728 E(ANGL)=1881.946 | | E(DIHE)=540.137 E(IMPR)=142.814 E(VDW )=1493.328 E(ELEC)=-19868.188 | | E(HARM)=1485.338 E(CDIH)=15.979 E(NCS )=0.000 E(NOE )=30.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.845 E(kin)=90.240 temperature=6.303 | | Etotal =98.216 grad(E)=0.645 E(BOND)=96.212 E(ANGL)=57.241 | | E(DIHE)=2.498 E(IMPR)=8.883 E(VDW )=28.396 E(ELEC)=68.172 | | E(HARM)=22.213 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4708.297 E(kin)=7036.746 temperature=491.506 | | Etotal =-11745.042 grad(E)=34.766 E(BOND)=2648.853 E(ANGL)=1866.676 | | E(DIHE)=530.315 E(IMPR)=139.730 E(VDW )=1467.423 E(ELEC)=-19898.795 | | E(HARM)=1459.789 E(CDIH)=14.889 E(NCS )=0.000 E(NOE )=26.077 | | 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 200 steps ----------------------- | E(kin)+E(total)=791.513 E(kin)=280.653 temperature=19.603 | | Etotal =612.190 grad(E)=1.258 E(BOND)=137.866 E(ANGL)=110.164 | | E(DIHE)=7.055 E(IMPR)=11.479 E(VDW )=77.688 E(ELEC)=229.937 | | E(HARM)=293.702 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=5.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.00670 0.01544 -0.03639 ang. mom. [amu A/ps] : 102674.15894-101960.49440 204033.46710 kin. ener. [Kcal/mol] : 0.46125 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: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : -0.03628 -0.03060 -0.00189 ang. mom. [amu A/ps] : 299795.69221 123909.92298 -67643.62264 kin. ener. [Kcal/mol] : 0.64753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 668947 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)=-5090.535 E(kin)=7128.381 temperature=497.906 | | Etotal =-12218.915 grad(E)=33.259 E(BOND)=2487.257 E(ANGL)=1834.822 | | E(DIHE)=1620.656 E(IMPR)=134.913 E(VDW )=1525.973 E(ELEC)=-19872.017 | | E(HARM)=0.000 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=32.788 | | 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 669182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4137.999 E(kin)=6996.390 temperature=488.687 | | Etotal =-11134.388 grad(E)=34.670 E(BOND)=2652.566 E(ANGL)=2049.906 | | E(DIHE)=1453.300 E(IMPR)=158.514 E(VDW )=1173.451 E(ELEC)=-18656.193 | | E(HARM)=0.000 E(CDIH)=17.939 E(NCS )=0.000 E(NOE )=16.129 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4592.499 E(kin)=7037.898 temperature=491.586 | | Etotal =-11630.398 grad(E)=33.966 E(BOND)=2533.700 E(ANGL)=1965.239 | | E(DIHE)=1523.459 E(IMPR)=151.673 E(VDW )=1491.737 E(ELEC)=-19342.959 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=28.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=311.920 E(kin)=87.069 temperature=6.082 | | Etotal =314.685 grad(E)=0.562 E(BOND)=64.815 E(ANGL)=69.096 | | E(DIHE)=40.610 E(IMPR)=9.069 E(VDW )=163.463 E(ELEC)=390.505 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=5.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3501.270 E(kin)=7058.191 temperature=493.003 | | Etotal =-10559.461 grad(E)=35.407 E(BOND)=2671.504 E(ANGL)=2132.650 | | E(DIHE)=1467.297 E(IMPR)=213.195 E(VDW )=577.226 E(ELEC)=-17659.162 | | E(HARM)=0.000 E(CDIH)=11.434 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3808.109 E(kin)=7082.626 temperature=494.710 | | Etotal =-10890.736 grad(E)=34.867 E(BOND)=2603.780 E(ANGL)=2105.735 | | E(DIHE)=1459.328 E(IMPR)=186.484 E(VDW )=816.219 E(ELEC)=-18106.901 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=28.089 | | 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)=177.168 E(kin)=72.221 temperature=5.045 | | Etotal =192.292 grad(E)=0.425 E(BOND)=48.509 E(ANGL)=57.378 | | E(DIHE)=7.052 E(IMPR)=13.309 E(VDW )=190.189 E(ELEC)=299.180 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=4.860 | | 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)=-4200.304 E(kin)=7060.262 temperature=493.148 | | Etotal =-11260.567 grad(E)=34.416 E(BOND)=2568.740 E(ANGL)=2035.487 | | E(DIHE)=1491.394 E(IMPR)=169.078 E(VDW )=1153.978 E(ELEC)=-18724.930 | | E(HARM)=0.000 E(CDIH)=17.192 E(NCS )=0.000 E(NOE )=28.495 | | 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 100 steps ----------------------- | E(kin)+E(total)=467.074 E(kin)=83.058 temperature=5.801 | | Etotal =452.522 grad(E)=0.672 E(BOND)=67.118 E(ANGL)=94.700 | | E(DIHE)=43.332 E(IMPR)=20.800 E(VDW )=381.480 E(ELEC)=709.198 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=5.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3169.620 E(kin)=7147.382 temperature=499.233 | | Etotal =-10317.002 grad(E)=36.458 E(BOND)=2647.749 E(ANGL)=2222.152 | | E(DIHE)=1519.047 E(IMPR)=200.637 E(VDW )=441.294 E(ELEC)=-17398.583 | | E(HARM)=0.000 E(CDIH)=24.084 E(NCS )=0.000 E(NOE )=26.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3286.501 E(kin)=7123.525 temperature=497.567 | | Etotal =-10410.025 grad(E)=35.506 E(BOND)=2652.880 E(ANGL)=2189.432 | | E(DIHE)=1485.364 E(IMPR)=193.572 E(VDW )=455.307 E(ELEC)=-17430.328 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=28.591 | | 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 50 steps ----------------------- | E(kin)+E(total)=82.858 E(kin)=77.108 temperature=5.386 | | Etotal =94.516 grad(E)=0.609 E(BOND)=57.771 E(ANGL)=58.012 | | E(DIHE)=17.346 E(IMPR)=7.782 E(VDW )=49.325 E(ELEC)=77.223 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=6.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3895.703 E(kin)=7081.350 temperature=494.621 | | Etotal =-10977.053 grad(E)=34.780 E(BOND)=2596.786 E(ANGL)=2086.802 | | E(DIHE)=1489.384 E(IMPR)=177.243 E(VDW )=921.088 E(ELEC)=-18293.396 | | E(HARM)=0.000 E(CDIH)=16.514 E(NCS )=0.000 E(NOE )=28.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=577.314 E(kin)=86.431 temperature=6.037 | | Etotal =547.956 grad(E)=0.830 E(BOND)=75.425 E(ANGL)=111.207 | | E(DIHE)=36.880 E(IMPR)=21.022 E(VDW )=454.208 E(ELEC)=842.460 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=5.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3157.377 E(kin)=7091.841 temperature=495.354 | | Etotal =-10249.218 grad(E)=35.690 E(BOND)=2665.149 E(ANGL)=2206.509 | | E(DIHE)=1498.773 E(IMPR)=213.886 E(VDW )=489.839 E(ELEC)=-17371.394 | | E(HARM)=0.000 E(CDIH)=11.043 E(NCS )=0.000 E(NOE )=36.976 | | 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)=-3157.446 E(kin)=7154.304 temperature=499.717 | | Etotal =-10311.751 grad(E)=35.623 E(BOND)=2666.838 E(ANGL)=2205.415 | | E(DIHE)=1502.366 E(IMPR)=202.337 E(VDW )=496.280 E(ELEC)=-17435.149 | | E(HARM)=0.000 E(CDIH)=19.256 E(NCS )=0.000 E(NOE )=30.907 | | 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)=29.361 E(kin)=72.324 temperature=5.052 | | Etotal =76.264 grad(E)=0.515 E(BOND)=57.866 E(ANGL)=55.627 | | E(DIHE)=12.585 E(IMPR)=6.248 E(VDW )=25.820 E(ELEC)=30.055 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=3.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3711.139 E(kin)=7099.588 temperature=495.895 | | Etotal =-10810.727 grad(E)=34.991 E(BOND)=2614.299 E(ANGL)=2116.455 | | E(DIHE)=1492.629 E(IMPR)=183.516 E(VDW )=814.886 E(ELEC)=-18078.834 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=29.122 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=593.612 E(kin)=88.929 temperature=6.212 | | Etotal =556.451 grad(E)=0.846 E(BOND)=77.614 E(ANGL)=112.636 | | E(DIHE)=33.035 E(IMPR)=21.431 E(VDW )=434.433 E(ELEC)=818.926 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=5.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3010.122 E(kin)=7149.010 temperature=499.347 | | Etotal =-10159.133 grad(E)=35.106 E(BOND)=2675.091 E(ANGL)=2226.028 | | E(DIHE)=1456.922 E(IMPR)=202.959 E(VDW )=504.469 E(ELEC)=-17263.600 | | E(HARM)=0.000 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=23.473 | | 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)=-3106.353 E(kin)=7140.098 temperature=498.724 | | Etotal =-10246.450 grad(E)=35.608 E(BOND)=2668.345 E(ANGL)=2211.860 | | E(DIHE)=1473.733 E(IMPR)=198.356 E(VDW )=460.886 E(ELEC)=-17310.195 | | E(HARM)=0.000 E(CDIH)=14.994 E(NCS )=0.000 E(NOE )=35.572 | | 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)=41.283 E(kin)=70.483 temperature=4.923 | | Etotal =85.666 grad(E)=0.450 E(BOND)=56.157 E(ANGL)=49.566 | | E(DIHE)=15.079 E(IMPR)=5.770 E(VDW )=24.056 E(ELEC)=43.592 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=4.490 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-3590.182 E(kin)=7107.690 temperature=496.461 | | Etotal =-10697.872 grad(E)=35.114 E(BOND)=2625.108 E(ANGL)=2135.536 | | E(DIHE)=1488.850 E(IMPR)=186.484 E(VDW )=744.086 E(ELEC)=-17925.106 | | E(HARM)=0.000 E(CDIH)=16.758 E(NCS )=0.000 E(NOE )=30.412 | | 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 250 steps ----------------------- | E(kin)+E(total)=583.750 E(kin)=87.079 temperature=6.082 | | Etotal =547.835 grad(E)=0.821 E(BOND)=76.924 E(ANGL)=109.987 | | E(DIHE)=31.235 E(IMPR)=20.232 E(VDW )=413.705 E(ELEC)=794.620 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=5.903 | | 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 633838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2851.596 E(kin)=7101.281 temperature=496.013 | | Etotal =-9952.877 grad(E)=35.878 E(BOND)=2803.045 E(ANGL)=2179.939 | | E(DIHE)=1496.852 E(IMPR)=212.553 E(VDW )=520.833 E(ELEC)=-17206.411 | | E(HARM)=0.000 E(CDIH)=16.927 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2900.970 E(kin)=7139.281 temperature=498.667 | | Etotal =-10040.252 grad(E)=35.826 E(BOND)=2688.520 E(ANGL)=2224.403 | | E(DIHE)=1488.060 E(IMPR)=200.979 E(VDW )=488.334 E(ELEC)=-17183.859 | | E(HARM)=0.000 E(CDIH)=18.093 E(NCS )=0.000 E(NOE )=35.218 | | 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)=40.658 E(kin)=65.615 temperature=4.583 | | Etotal =68.200 grad(E)=0.335 E(BOND)=65.635 E(ANGL)=40.955 | | E(DIHE)=13.997 E(IMPR)=6.618 E(VDW )=33.493 E(ELEC)=47.723 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=7.491 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-3475.313 E(kin)=7112.955 temperature=496.829 | | Etotal =-10588.269 grad(E)=35.233 E(BOND)=2635.677 E(ANGL)=2150.347 | | E(DIHE)=1488.718 E(IMPR)=188.900 E(VDW )=701.460 E(ELEC)=-17801.565 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=31.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=591.793 E(kin)=84.706 temperature=5.917 | | Etotal =557.622 grad(E)=0.807 E(BOND)=78.788 E(ANGL)=107.039 | | E(DIHE)=29.082 E(IMPR)=19.431 E(VDW )=389.741 E(ELEC)=776.451 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=6.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2770.902 E(kin)=7131.275 temperature=498.108 | | Etotal =-9902.177 grad(E)=35.660 E(BOND)=2697.740 E(ANGL)=2208.218 | | E(DIHE)=1472.899 E(IMPR)=204.904 E(VDW )=478.837 E(ELEC)=-17006.362 | | E(HARM)=0.000 E(CDIH)=10.607 E(NCS )=0.000 E(NOE )=30.979 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2827.194 E(kin)=7147.721 temperature=499.257 | | Etotal =-9974.915 grad(E)=35.933 E(BOND)=2684.209 E(ANGL)=2238.277 | | E(DIHE)=1459.160 E(IMPR)=203.391 E(VDW )=420.855 E(ELEC)=-17028.860 | | E(HARM)=0.000 E(CDIH)=19.934 E(NCS )=0.000 E(NOE )=28.120 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.624 E(kin)=52.242 temperature=3.649 | | Etotal =57.244 grad(E)=0.236 E(BOND)=48.326 E(ANGL)=29.533 | | E(DIHE)=14.881 E(IMPR)=6.679 E(VDW )=34.352 E(ELEC)=52.870 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=5.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3382.725 E(kin)=7117.922 temperature=497.176 | | Etotal =-10500.647 grad(E)=35.333 E(BOND)=2642.610 E(ANGL)=2162.909 | | E(DIHE)=1484.496 E(IMPR)=190.970 E(VDW )=661.374 E(ELEC)=-17691.179 | | E(HARM)=0.000 E(CDIH)=17.402 E(NCS )=0.000 E(NOE )=30.771 | | 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 350 steps ----------------------- | E(kin)+E(total)=593.016 E(kin)=81.780 temperature=5.712 | | Etotal =559.514 grad(E)=0.791 E(BOND)=77.089 E(ANGL)=104.364 | | E(DIHE)=29.386 E(IMPR)=18.861 E(VDW )=374.177 E(ELEC)=768.285 | | E(HARM)=0.000 E(CDIH)=5.538 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 | ------------------------------------------------------------------------------- NBONDS: found 622216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2761.147 E(kin)=7164.221 temperature=500.409 | | Etotal =-9925.368 grad(E)=35.783 E(BOND)=2707.863 E(ANGL)=2163.140 | | E(DIHE)=1478.989 E(IMPR)=206.205 E(VDW )=432.029 E(ELEC)=-16948.724 | | E(HARM)=0.000 E(CDIH)=18.409 E(NCS )=0.000 E(NOE )=16.721 | | 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)=-2696.573 E(kin)=7159.139 temperature=500.055 | | Etotal =-9855.713 grad(E)=36.095 E(BOND)=2707.637 E(ANGL)=2215.793 | | E(DIHE)=1476.915 E(IMPR)=204.243 E(VDW )=437.472 E(ELEC)=-16945.234 | | E(HARM)=0.000 E(CDIH)=16.786 E(NCS )=0.000 E(NOE )=30.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.731 E(kin)=48.962 temperature=3.420 | | Etotal =57.562 grad(E)=0.195 E(BOND)=40.553 E(ANGL)=37.334 | | E(DIHE)=8.362 E(IMPR)=6.584 E(VDW )=35.999 E(ELEC)=25.061 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3296.956 E(kin)=7123.074 temperature=497.535 | | Etotal =-10420.030 grad(E)=35.428 E(BOND)=2650.738 E(ANGL)=2169.519 | | E(DIHE)=1483.548 E(IMPR)=192.629 E(VDW )=633.386 E(ELEC)=-17597.936 | | E(HARM)=0.000 E(CDIH)=17.325 E(NCS )=0.000 E(NOE )=30.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=599.477 E(kin)=79.608 temperature=5.561 | | Etotal =565.537 grad(E)=0.785 E(BOND)=76.603 E(ANGL)=100.052 | | E(DIHE)=27.761 E(IMPR)=18.329 E(VDW )=357.984 E(ELEC)=759.880 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=6.271 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2675.588 E(kin)=7206.161 temperature=503.339 | | Etotal =-9881.749 grad(E)=36.063 E(BOND)=2685.608 E(ANGL)=2233.930 | | E(DIHE)=1450.195 E(IMPR)=205.636 E(VDW )=384.547 E(ELEC)=-16901.211 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=41.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2715.753 E(kin)=7150.117 temperature=499.424 | | Etotal =-9865.871 grad(E)=36.062 E(BOND)=2708.970 E(ANGL)=2220.954 | | E(DIHE)=1455.702 E(IMPR)=198.196 E(VDW )=427.048 E(ELEC)=-16917.031 | | E(HARM)=0.000 E(CDIH)=17.399 E(NCS )=0.000 E(NOE )=22.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.669 E(kin)=32.218 temperature=2.250 | | Etotal =44.333 grad(E)=0.129 E(BOND)=27.986 E(ANGL)=32.084 | | E(DIHE)=12.590 E(IMPR)=4.611 E(VDW )=23.406 E(ELEC)=53.720 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=4.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3232.378 E(kin)=7126.079 temperature=497.745 | | Etotal =-10358.457 grad(E)=35.498 E(BOND)=2657.209 E(ANGL)=2175.234 | | E(DIHE)=1480.454 E(IMPR)=193.248 E(VDW )=610.460 E(ELEC)=-17522.280 | | E(HARM)=0.000 E(CDIH)=17.334 E(NCS )=0.000 E(NOE )=29.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=594.093 E(kin)=76.295 temperature=5.329 | | Etotal =561.109 grad(E)=0.767 E(BOND)=75.086 E(ANGL)=96.301 | | E(DIHE)=27.914 E(IMPR)=17.437 E(VDW )=343.772 E(ELEC)=747.911 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=6.600 | | 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 614639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2706.922 E(kin)=7166.186 temperature=500.547 | | Etotal =-9873.108 grad(E)=35.794 E(BOND)=2688.307 E(ANGL)=2214.777 | | E(DIHE)=1474.295 E(IMPR)=218.256 E(VDW )=375.476 E(ELEC)=-16888.706 | | E(HARM)=0.000 E(CDIH)=17.791 E(NCS )=0.000 E(NOE )=26.695 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.718 E(kin)=7160.584 temperature=500.155 | | Etotal =-9864.302 grad(E)=36.037 E(BOND)=2690.644 E(ANGL)=2215.104 | | E(DIHE)=1466.111 E(IMPR)=214.369 E(VDW )=380.013 E(ELEC)=-16876.694 | | E(HARM)=0.000 E(CDIH)=16.757 E(NCS )=0.000 E(NOE )=29.396 | | 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)=23.498 E(kin)=37.467 temperature=2.617 | | Etotal =41.236 grad(E)=0.211 E(BOND)=32.866 E(ANGL)=39.737 | | E(DIHE)=9.313 E(IMPR)=5.726 E(VDW )=27.755 E(ELEC)=23.619 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=8.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3179.512 E(kin)=7129.529 temperature=497.986 | | Etotal =-10309.041 grad(E)=35.552 E(BOND)=2660.552 E(ANGL)=2179.221 | | E(DIHE)=1479.020 E(IMPR)=195.360 E(VDW )=587.415 E(ELEC)=-17457.721 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=585.543 E(kin)=74.070 temperature=5.174 | | Etotal =552.726 grad(E)=0.749 E(BOND)=72.682 E(ANGL)=92.992 | | E(DIHE)=26.990 E(IMPR)=17.806 E(VDW )=333.493 E(ELEC)=735.527 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=6.822 | | 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 612526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2684.252 E(kin)=7117.173 temperature=497.123 | | Etotal =-9801.425 grad(E)=35.870 E(BOND)=2724.400 E(ANGL)=2205.202 | | E(DIHE)=1448.844 E(IMPR)=211.951 E(VDW )=402.832 E(ELEC)=-16834.504 | | E(HARM)=0.000 E(CDIH)=7.803 E(NCS )=0.000 E(NOE )=32.047 | | 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)=-2668.709 E(kin)=7153.928 temperature=499.691 | | Etotal =-9822.637 grad(E)=36.063 E(BOND)=2697.999 E(ANGL)=2235.055 | | E(DIHE)=1464.734 E(IMPR)=209.003 E(VDW )=396.544 E(ELEC)=-16871.056 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=30.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.633 E(kin)=47.761 temperature=3.336 | | Etotal =48.088 grad(E)=0.294 E(BOND)=36.899 E(ANGL)=35.158 | | E(DIHE)=14.039 E(IMPR)=9.186 E(VDW )=14.152 E(ELEC)=33.342 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=5.453 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3133.075 E(kin)=7131.747 temperature=498.141 | | Etotal =-10264.823 grad(E)=35.599 E(BOND)=2663.956 E(ANGL)=2184.297 | | E(DIHE)=1477.721 E(IMPR)=196.600 E(VDW )=570.063 E(ELEC)=-17404.388 | | E(HARM)=0.000 E(CDIH)=17.044 E(NCS )=0.000 E(NOE )=29.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=577.316 E(kin)=72.417 temperature=5.058 | | Etotal =545.432 grad(E)=0.734 E(BOND)=71.008 E(ANGL)=90.727 | | E(DIHE)=26.402 E(IMPR)=17.643 E(VDW )=322.701 E(ELEC)=721.362 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=6.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2707.201 E(kin)=7044.946 temperature=492.078 | | Etotal =-9752.147 grad(E)=36.539 E(BOND)=2725.594 E(ANGL)=2231.184 | | E(DIHE)=1465.273 E(IMPR)=200.851 E(VDW )=419.602 E(ELEC)=-16846.368 | | E(HARM)=0.000 E(CDIH)=22.985 E(NCS )=0.000 E(NOE )=28.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2698.022 E(kin)=7161.589 temperature=500.226 | | Etotal =-9859.611 grad(E)=36.009 E(BOND)=2689.425 E(ANGL)=2241.631 | | E(DIHE)=1444.399 E(IMPR)=200.323 E(VDW )=408.771 E(ELEC)=-16889.402 | | E(HARM)=0.000 E(CDIH)=15.903 E(NCS )=0.000 E(NOE )=29.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.282 E(kin)=57.758 temperature=4.034 | | Etotal =63.126 grad(E)=0.368 E(BOND)=39.157 E(ANGL)=31.845 | | E(DIHE)=9.524 E(IMPR)=8.049 E(VDW )=22.316 E(ELEC)=43.488 | | E(HARM)=0.000 E(CDIH)=5.153 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 600 steps ----------------------------- | E(kin)+E(total)=-3096.821 E(kin)=7134.234 temperature=498.315 | | Etotal =-10231.055 grad(E)=35.633 E(BOND)=2666.079 E(ANGL)=2189.075 | | E(DIHE)=1474.944 E(IMPR)=196.910 E(VDW )=556.622 E(ELEC)=-17361.472 | | E(HARM)=0.000 E(CDIH)=16.949 E(NCS )=0.000 E(NOE )=29.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=565.747 E(kin)=71.786 temperature=5.014 | | Etotal =534.396 grad(E)=0.720 E(BOND)=69.277 E(ANGL)=88.775 | | E(DIHE)=27.043 E(IMPR)=17.082 E(VDW )=312.229 E(ELEC)=705.278 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=6.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2643.252 E(kin)=7154.547 temperature=499.734 | | Etotal =-9797.799 grad(E)=36.405 E(BOND)=2657.852 E(ANGL)=2208.694 | | E(DIHE)=1450.269 E(IMPR)=182.058 E(VDW )=332.178 E(ELEC)=-16692.144 | | E(HARM)=0.000 E(CDIH)=21.101 E(NCS )=0.000 E(NOE )=42.194 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.696 E(kin)=7152.642 temperature=499.601 | | Etotal =-9797.338 grad(E)=36.074 E(BOND)=2695.918 E(ANGL)=2231.189 | | E(DIHE)=1456.744 E(IMPR)=189.964 E(VDW )=404.745 E(ELEC)=-16824.408 | | E(HARM)=0.000 E(CDIH)=17.362 E(NCS )=0.000 E(NOE )=31.148 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.244 E(kin)=43.028 temperature=3.005 | | Etotal =41.109 grad(E)=0.175 E(BOND)=55.845 E(ANGL)=47.936 | | E(DIHE)=12.476 E(IMPR)=4.554 E(VDW )=42.695 E(ELEC)=60.706 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=4.572 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3062.042 E(kin)=7135.650 temperature=498.414 | | Etotal =-10197.692 grad(E)=35.667 E(BOND)=2668.374 E(ANGL)=2192.314 | | E(DIHE)=1473.544 E(IMPR)=196.376 E(VDW )=544.939 E(ELEC)=-17320.160 | | E(HARM)=0.000 E(CDIH)=16.980 E(NCS )=0.000 E(NOE )=29.939 | | 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 650 steps ----------------------- | E(kin)+E(total)=556.781 E(kin)=70.166 temperature=4.901 | | Etotal =526.402 grad(E)=0.703 E(BOND)=68.799 E(ANGL)=87.049 | | E(DIHE)=26.656 E(IMPR)=16.565 E(VDW )=302.929 E(ELEC)=692.761 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=6.378 | | 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 613091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2667.437 E(kin)=7170.995 temperature=500.883 | | Etotal =-9838.431 grad(E)=35.910 E(BOND)=2611.635 E(ANGL)=2231.691 | | E(DIHE)=1433.850 E(IMPR)=195.860 E(VDW )=377.535 E(ELEC)=-16752.463 | | E(HARM)=0.000 E(CDIH)=27.041 E(NCS )=0.000 E(NOE )=36.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2630.810 E(kin)=7162.252 temperature=500.272 | | Etotal =-9793.062 grad(E)=36.040 E(BOND)=2682.752 E(ANGL)=2214.173 | | E(DIHE)=1456.340 E(IMPR)=192.692 E(VDW )=372.650 E(ELEC)=-16759.512 | | E(HARM)=0.000 E(CDIH)=19.605 E(NCS )=0.000 E(NOE )=28.238 | | 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)=20.365 E(kin)=58.128 temperature=4.060 | | Etotal =59.919 grad(E)=0.315 E(BOND)=49.460 E(ANGL)=37.295 | | E(DIHE)=8.252 E(IMPR)=5.181 E(VDW )=25.691 E(ELEC)=30.961 | | E(HARM)=0.000 E(CDIH)=5.913 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3031.240 E(kin)=7137.550 temperature=498.547 | | Etotal =-10168.790 grad(E)=35.693 E(BOND)=2669.401 E(ANGL)=2193.876 | | E(DIHE)=1472.316 E(IMPR)=196.113 E(VDW )=532.633 E(ELEC)=-17280.113 | | E(HARM)=0.000 E(CDIH)=17.168 E(NCS )=0.000 E(NOE )=29.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=547.928 E(kin)=69.713 temperature=4.869 | | Etotal =518.094 grad(E)=0.690 E(BOND)=67.702 E(ANGL)=84.660 | | E(DIHE)=26.159 E(IMPR)=16.050 E(VDW )=295.343 E(ELEC)=683.048 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2664.139 E(kin)=7173.944 temperature=501.089 | | Etotal =-9838.084 grad(E)=35.917 E(BOND)=2711.065 E(ANGL)=2210.818 | | E(DIHE)=1456.871 E(IMPR)=218.034 E(VDW )=424.549 E(ELEC)=-16907.939 | | E(HARM)=0.000 E(CDIH)=17.810 E(NCS )=0.000 E(NOE )=30.707 | | 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)=-2635.946 E(kin)=7158.020 temperature=499.976 | | Etotal =-9793.966 grad(E)=36.044 E(BOND)=2689.232 E(ANGL)=2193.527 | | E(DIHE)=1449.503 E(IMPR)=208.060 E(VDW )=416.548 E(ELEC)=-16799.008 | | E(HARM)=0.000 E(CDIH)=16.918 E(NCS )=0.000 E(NOE )=31.256 | | 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)=30.938 E(kin)=50.540 temperature=3.530 | | Etotal =54.433 grad(E)=0.206 E(BOND)=38.760 E(ANGL)=40.069 | | E(DIHE)=8.363 E(IMPR)=4.803 E(VDW )=40.006 E(ELEC)=68.292 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=6.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3004.887 E(kin)=7138.915 temperature=498.642 | | Etotal =-10143.802 grad(E)=35.717 E(BOND)=2670.723 E(ANGL)=2193.852 | | E(DIHE)=1470.795 E(IMPR)=196.909 E(VDW )=524.894 E(ELEC)=-17248.040 | | E(HARM)=0.000 E(CDIH)=17.151 E(NCS )=0.000 E(NOE )=29.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=538.514 E(kin)=68.791 temperature=4.805 | | Etotal =509.378 grad(E)=0.674 E(BOND)=66.352 E(ANGL)=82.441 | | E(DIHE)=25.995 E(IMPR)=15.838 E(VDW )=286.980 E(ELEC)=670.943 | | E(HARM)=0.000 E(CDIH)=5.049 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 | ------------------------------------------------------------------------------- NBONDS: found 614314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2712.437 E(kin)=7169.451 temperature=500.775 | | Etotal =-9881.888 grad(E)=35.748 E(BOND)=2610.274 E(ANGL)=2179.027 | | E(DIHE)=1436.693 E(IMPR)=215.231 E(VDW )=372.843 E(ELEC)=-16754.285 | | E(HARM)=0.000 E(CDIH)=29.449 E(NCS )=0.000 E(NOE )=28.878 | | 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)=-2714.472 E(kin)=7163.509 temperature=500.360 | | Etotal =-9877.981 grad(E)=35.925 E(BOND)=2673.080 E(ANGL)=2190.365 | | E(DIHE)=1444.592 E(IMPR)=214.353 E(VDW )=431.631 E(ELEC)=-16884.326 | | E(HARM)=0.000 E(CDIH)=19.952 E(NCS )=0.000 E(NOE )=32.371 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.342 E(kin)=46.944 temperature=3.279 | | Etotal =51.858 grad(E)=0.319 E(BOND)=51.738 E(ANGL)=32.626 | | E(DIHE)=10.551 E(IMPR)=8.726 E(VDW )=27.841 E(ELEC)=48.240 | | E(HARM)=0.000 E(CDIH)=6.559 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 800 steps ----------------------------- | E(kin)+E(total)=-2986.736 E(kin)=7140.452 temperature=498.749 | | Etotal =-10127.188 grad(E)=35.730 E(BOND)=2670.871 E(ANGL)=2193.634 | | E(DIHE)=1469.157 E(IMPR)=198.000 E(VDW )=519.065 E(ELEC)=-17225.308 | | E(HARM)=0.000 E(CDIH)=17.326 E(NCS )=0.000 E(NOE )=30.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=526.186 E(kin)=67.894 temperature=4.742 | | Etotal =497.552 grad(E)=0.659 E(BOND)=65.537 E(ANGL)=80.243 | | E(DIHE)=26.090 E(IMPR)=16.055 E(VDW )=278.869 E(ELEC)=655.687 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=6.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2587.946 E(kin)=7205.534 temperature=503.295 | | Etotal =-9793.481 grad(E)=35.907 E(BOND)=2621.598 E(ANGL)=2250.335 | | E(DIHE)=1430.013 E(IMPR)=214.434 E(VDW )=412.954 E(ELEC)=-16760.494 | | E(HARM)=0.000 E(CDIH)=15.820 E(NCS )=0.000 E(NOE )=21.859 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2606.640 E(kin)=7144.744 temperature=499.049 | | Etotal =-9751.385 grad(E)=36.066 E(BOND)=2690.007 E(ANGL)=2222.520 | | E(DIHE)=1435.906 E(IMPR)=207.436 E(VDW )=410.520 E(ELEC)=-16761.204 | | E(HARM)=0.000 E(CDIH)=18.131 E(NCS )=0.000 E(NOE )=25.300 | | 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)=57.034 E(kin)=45.773 temperature=3.197 | | Etotal =60.648 grad(E)=0.226 E(BOND)=60.309 E(ANGL)=34.929 | | E(DIHE)=7.117 E(IMPR)=12.331 E(VDW )=18.611 E(ELEC)=40.145 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=4.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2964.377 E(kin)=7140.705 temperature=498.767 | | Etotal =-10105.082 grad(E)=35.750 E(BOND)=2671.996 E(ANGL)=2195.334 | | E(DIHE)=1467.201 E(IMPR)=198.555 E(VDW )=512.680 E(ELEC)=-17198.007 | | E(HARM)=0.000 E(CDIH)=17.374 E(NCS )=0.000 E(NOE )=29.787 | | 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 850 steps ----------------------- | E(kin)+E(total)=518.435 E(kin)=66.804 temperature=4.666 | | Etotal =490.949 grad(E)=0.647 E(BOND)=65.396 E(ANGL)=78.601 | | E(DIHE)=26.549 E(IMPR)=16.015 E(VDW )=271.783 E(ELEC)=645.489 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=6.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2544.406 E(kin)=7180.485 temperature=501.546 | | Etotal =-9724.891 grad(E)=36.118 E(BOND)=2666.281 E(ANGL)=2238.133 | | E(DIHE)=1427.026 E(IMPR)=198.975 E(VDW )=472.928 E(ELEC)=-16772.840 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=31.098 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2619.515 E(kin)=7152.630 temperature=499.600 | | Etotal =-9772.145 grad(E)=36.029 E(BOND)=2687.083 E(ANGL)=2224.008 | | E(DIHE)=1429.288 E(IMPR)=209.738 E(VDW )=450.998 E(ELEC)=-16821.038 | | E(HARM)=0.000 E(CDIH)=18.548 E(NCS )=0.000 E(NOE )=29.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.778 E(kin)=49.054 temperature=3.426 | | Etotal =65.974 grad(E)=0.300 E(BOND)=72.139 E(ANGL)=34.871 | | E(DIHE)=10.596 E(IMPR)=7.339 E(VDW )=35.790 E(ELEC)=46.251 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2945.218 E(kin)=7141.367 temperature=498.813 | | Etotal =-10086.585 grad(E)=35.765 E(BOND)=2672.834 E(ANGL)=2196.927 | | E(DIHE)=1465.095 E(IMPR)=199.176 E(VDW )=509.253 E(ELEC)=-17177.065 | | E(HARM)=0.000 E(CDIH)=17.439 E(NCS )=0.000 E(NOE )=29.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=510.074 E(kin)=66.000 temperature=4.610 | | Etotal =483.423 grad(E)=0.636 E(BOND)=65.880 E(ANGL)=77.108 | | E(DIHE)=27.337 E(IMPR)=15.867 E(VDW )=264.638 E(ELEC)=633.311 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=6.234 | | 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 619377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2621.356 E(kin)=7131.660 temperature=498.135 | | Etotal =-9753.016 grad(E)=36.197 E(BOND)=2649.160 E(ANGL)=2203.161 | | E(DIHE)=1429.693 E(IMPR)=217.577 E(VDW )=380.587 E(ELEC)=-16691.531 | | E(HARM)=0.000 E(CDIH)=30.428 E(NCS )=0.000 E(NOE )=27.909 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.520 E(kin)=7167.211 temperature=500.618 | | Etotal =-9754.730 grad(E)=36.061 E(BOND)=2682.808 E(ANGL)=2230.898 | | E(DIHE)=1427.027 E(IMPR)=207.413 E(VDW )=422.312 E(ELEC)=-16780.593 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=36.111 | | 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)=33.577 E(kin)=43.018 temperature=3.005 | | Etotal =50.300 grad(E)=0.142 E(BOND)=54.965 E(ANGL)=43.087 | | E(DIHE)=6.433 E(IMPR)=9.888 E(VDW )=50.869 E(ELEC)=60.766 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=4.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2926.392 E(kin)=7142.727 temperature=498.908 | | Etotal =-10069.119 grad(E)=35.781 E(BOND)=2673.359 E(ANGL)=2198.715 | | E(DIHE)=1463.091 E(IMPR)=199.609 E(VDW )=504.677 E(ELEC)=-17156.198 | | E(HARM)=0.000 E(CDIH)=17.536 E(NCS )=0.000 E(NOE )=30.090 | | 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 950 steps ----------------------- | E(kin)+E(total)=502.913 E(kin)=65.249 temperature=4.558 | | Etotal =476.469 grad(E)=0.623 E(BOND)=65.389 E(ANGL)=76.078 | | E(DIHE)=27.972 E(IMPR)=15.718 E(VDW )=258.574 E(ELEC)=622.901 | | E(HARM)=0.000 E(CDIH)=5.202 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 | ------------------------------------------------------------------------------- NBONDS: found 620511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2609.532 E(kin)=7263.022 temperature=507.311 | | Etotal =-9872.554 grad(E)=35.568 E(BOND)=2586.771 E(ANGL)=2203.530 | | E(DIHE)=1431.555 E(IMPR)=209.420 E(VDW )=497.010 E(ELEC)=-16834.859 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=25.402 | | 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)=-2612.006 E(kin)=7158.909 temperature=500.038 | | Etotal =-9770.915 grad(E)=35.993 E(BOND)=2673.024 E(ANGL)=2202.713 | | E(DIHE)=1425.847 E(IMPR)=215.131 E(VDW )=453.975 E(ELEC)=-16789.437 | | E(HARM)=0.000 E(CDIH)=17.393 E(NCS )=0.000 E(NOE )=30.438 | | 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)=19.038 E(kin)=47.698 temperature=3.332 | | Etotal =48.178 grad(E)=0.232 E(BOND)=51.686 E(ANGL)=34.543 | | E(DIHE)=8.491 E(IMPR)=8.235 E(VDW )=30.778 E(ELEC)=49.781 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=6.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2910.673 E(kin)=7143.536 temperature=498.965 | | Etotal =-10054.209 grad(E)=35.791 E(BOND)=2673.343 E(ANGL)=2198.914 | | E(DIHE)=1461.229 E(IMPR)=200.386 E(VDW )=502.142 E(ELEC)=-17137.860 | | E(HARM)=0.000 E(CDIH)=17.529 E(NCS )=0.000 E(NOE )=30.107 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=494.963 E(kin)=64.581 temperature=4.511 | | Etotal =469.054 grad(E)=0.611 E(BOND)=64.773 E(ANGL)=74.558 | | E(DIHE)=28.510 E(IMPR)=15.797 E(VDW )=252.362 E(ELEC)=612.469 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=6.301 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2715.335 E(kin)=7204.526 temperature=503.225 | | Etotal =-9919.862 grad(E)=35.697 E(BOND)=2663.349 E(ANGL)=2244.937 | | E(DIHE)=1445.499 E(IMPR)=202.736 E(VDW )=372.149 E(ELEC)=-16900.561 | | E(HARM)=0.000 E(CDIH)=20.621 E(NCS )=0.000 E(NOE )=31.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2658.346 E(kin)=7170.181 temperature=500.826 | | Etotal =-9828.527 grad(E)=35.966 E(BOND)=2663.476 E(ANGL)=2249.653 | | E(DIHE)=1430.918 E(IMPR)=211.952 E(VDW )=449.602 E(ELEC)=-16879.481 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=29.775 | | 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)=36.025 E(kin)=40.675 temperature=2.841 | | Etotal =54.841 grad(E)=0.266 E(BOND)=54.669 E(ANGL)=38.279 | | E(DIHE)=11.125 E(IMPR)=5.045 E(VDW )=50.132 E(ELEC)=39.240 | | E(HARM)=0.000 E(CDIH)=4.020 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 1050 steps ----------------------------- | E(kin)+E(total)=-2898.657 E(kin)=7144.805 temperature=499.053 | | Etotal =-10043.462 grad(E)=35.800 E(BOND)=2672.873 E(ANGL)=2201.331 | | E(DIHE)=1459.786 E(IMPR)=200.936 E(VDW )=499.640 E(ELEC)=-17125.556 | | E(HARM)=0.000 E(CDIH)=17.436 E(NCS )=0.000 E(NOE )=30.092 | | 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 1050 steps ----------------------- | E(kin)+E(total)=486.077 E(kin)=63.899 temperature=4.463 | | Etotal =460.421 grad(E)=0.601 E(BOND)=64.362 E(ANGL)=74.032 | | E(DIHE)=28.665 E(IMPR)=15.650 E(VDW )=246.777 E(ELEC)=600.297 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=6.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2745.263 E(kin)=7186.558 temperature=501.970 | | Etotal =-9931.821 grad(E)=35.964 E(BOND)=2681.725 E(ANGL)=2200.131 | | E(DIHE)=1426.617 E(IMPR)=227.752 E(VDW )=443.978 E(ELEC)=-16954.264 | | E(HARM)=0.000 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=29.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2721.780 E(kin)=7163.097 temperature=500.331 | | Etotal =-9884.877 grad(E)=35.891 E(BOND)=2653.850 E(ANGL)=2220.031 | | E(DIHE)=1439.983 E(IMPR)=219.779 E(VDW )=441.672 E(ELEC)=-16901.633 | | E(HARM)=0.000 E(CDIH)=17.921 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 50 steps ----------------------- | E(kin)+E(total)=24.174 E(kin)=53.885 temperature=3.764 | | Etotal =57.737 grad(E)=0.347 E(BOND)=55.021 E(ANGL)=47.244 | | E(DIHE)=8.048 E(IMPR)=7.644 E(VDW )=33.118 E(ELEC)=46.295 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=5.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2890.617 E(kin)=7145.637 temperature=499.111 | | Etotal =-10036.254 grad(E)=35.804 E(BOND)=2672.008 E(ANGL)=2202.181 | | E(DIHE)=1458.885 E(IMPR)=201.793 E(VDW )=497.005 E(ELEC)=-17115.378 | | E(HARM)=0.000 E(CDIH)=17.458 E(NCS )=0.000 E(NOE )=29.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=476.356 E(kin)=63.592 temperature=4.442 | | Etotal =451.215 grad(E)=0.592 E(BOND)=64.089 E(ANGL)=73.132 | | E(DIHE)=28.360 E(IMPR)=15.870 E(VDW )=241.509 E(ELEC)=588.430 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=6.343 | | 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 617192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2760.225 E(kin)=7143.778 temperature=498.982 | | Etotal =-9904.003 grad(E)=35.713 E(BOND)=2628.673 E(ANGL)=2202.030 | | E(DIHE)=1453.934 E(IMPR)=212.300 E(VDW )=420.805 E(ELEC)=-16860.089 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=26.509 | | 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)=-2784.286 E(kin)=7158.152 temperature=499.986 | | Etotal =-9942.437 grad(E)=35.849 E(BOND)=2647.484 E(ANGL)=2201.583 | | E(DIHE)=1437.767 E(IMPR)=214.317 E(VDW )=403.406 E(ELEC)=-16894.992 | | E(HARM)=0.000 E(CDIH)=17.720 E(NCS )=0.000 E(NOE )=30.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.617 E(kin)=34.607 temperature=2.417 | | Etotal =40.257 grad(E)=0.204 E(BOND)=54.903 E(ANGL)=28.636 | | E(DIHE)=13.233 E(IMPR)=8.919 E(VDW )=17.641 E(ELEC)=47.798 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=5.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2885.994 E(kin)=7146.181 temperature=499.149 | | Etotal =-10032.175 grad(E)=35.806 E(BOND)=2670.942 E(ANGL)=2202.155 | | E(DIHE)=1457.967 E(IMPR)=202.337 E(VDW )=492.936 E(ELEC)=-17105.796 | | E(HARM)=0.000 E(CDIH)=17.470 E(NCS )=0.000 E(NOE )=29.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=466.416 E(kin)=62.664 temperature=4.377 | | Etotal =441.791 grad(E)=0.581 E(BOND)=63.913 E(ANGL)=71.773 | | E(DIHE)=28.204 E(IMPR)=15.840 E(VDW )=236.999 E(ELEC)=577.334 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=6.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2697.380 E(kin)=7125.545 temperature=497.708 | | Etotal =-9822.925 grad(E)=35.849 E(BOND)=2720.651 E(ANGL)=2185.327 | | E(DIHE)=1443.404 E(IMPR)=212.069 E(VDW )=469.287 E(ELEC)=-16899.663 | | E(HARM)=0.000 E(CDIH)=18.007 E(NCS )=0.000 E(NOE )=27.993 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.128 E(kin)=7150.440 temperature=499.447 | | Etotal =-9866.568 grad(E)=35.863 E(BOND)=2663.391 E(ANGL)=2212.917 | | E(DIHE)=1451.754 E(IMPR)=225.255 E(VDW )=450.286 E(ELEC)=-16913.672 | | E(HARM)=0.000 E(CDIH)=17.217 E(NCS )=0.000 E(NOE )=26.283 | | 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)=12.426 E(kin)=38.797 temperature=2.710 | | Etotal =36.680 grad(E)=0.173 E(BOND)=43.728 E(ANGL)=25.168 | | E(DIHE)=8.537 E(IMPR)=9.816 E(VDW )=35.233 E(ELEC)=41.708 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=4.888 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2878.916 E(kin)=7146.358 temperature=499.162 | | Etotal =-10025.275 grad(E)=35.808 E(BOND)=2670.627 E(ANGL)=2202.603 | | E(DIHE)=1457.708 E(IMPR)=203.292 E(VDW )=491.159 E(ELEC)=-17097.790 | | E(HARM)=0.000 E(CDIH)=17.459 E(NCS )=0.000 E(NOE )=29.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=457.863 E(kin)=61.859 temperature=4.321 | | Etotal =433.818 grad(E)=0.569 E(BOND)=63.219 E(ANGL)=70.483 | | E(DIHE)=27.693 E(IMPR)=16.292 E(VDW )=232.277 E(ELEC)=566.545 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=6.291 | | 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 614698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2610.855 E(kin)=7150.689 temperature=499.464 | | Etotal =-9761.544 grad(E)=36.000 E(BOND)=2694.218 E(ANGL)=2212.497 | | E(DIHE)=1443.845 E(IMPR)=217.965 E(VDW )=465.882 E(ELEC)=-16824.788 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=18.651 | | 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)=-2695.730 E(kin)=7148.682 temperature=499.324 | | Etotal =-9844.412 grad(E)=35.834 E(BOND)=2661.177 E(ANGL)=2197.669 | | E(DIHE)=1447.382 E(IMPR)=210.223 E(VDW )=445.755 E(ELEC)=-16849.467 | | E(HARM)=0.000 E(CDIH)=19.459 E(NCS )=0.000 E(NOE )=23.390 | | 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)=43.474 E(kin)=42.108 temperature=2.941 | | Etotal =65.214 grad(E)=0.190 E(BOND)=48.466 E(ANGL)=30.132 | | E(DIHE)=5.263 E(IMPR)=7.663 E(VDW )=30.115 E(ELEC)=48.117 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=3.667 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2871.589 E(kin)=7146.451 temperature=499.168 | | Etotal =-10018.040 grad(E)=35.809 E(BOND)=2670.249 E(ANGL)=2202.406 | | E(DIHE)=1457.295 E(IMPR)=203.570 E(VDW )=489.343 E(ELEC)=-17087.858 | | E(HARM)=0.000 E(CDIH)=17.539 E(NCS )=0.000 E(NOE )=29.416 | | E(COUP)=0.000 E(CARB)=0.000 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)=450.130 E(kin)=61.194 temperature=4.274 | | Etotal =426.727 grad(E)=0.559 E(BOND)=62.723 E(ANGL)=69.328 | | E(DIHE)=27.229 E(IMPR)=16.094 E(VDW )=227.837 E(ELEC)=557.310 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=6.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2668.970 E(kin)=7189.991 temperature=502.209 | | Etotal =-9858.961 grad(E)=35.931 E(BOND)=2716.028 E(ANGL)=2115.357 | | E(DIHE)=1448.954 E(IMPR)=204.618 E(VDW )=430.993 E(ELEC)=-16806.714 | | E(HARM)=0.000 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=19.562 | | 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)=-2650.157 E(kin)=7166.934 temperature=500.599 | | Etotal =-9817.091 grad(E)=35.890 E(BOND)=2661.940 E(ANGL)=2226.762 | | E(DIHE)=1444.445 E(IMPR)=216.122 E(VDW )=412.070 E(ELEC)=-16822.005 | | E(HARM)=0.000 E(CDIH)=18.409 E(NCS )=0.000 E(NOE )=25.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.993 E(kin)=36.077 temperature=2.520 | | Etotal =44.840 grad(E)=0.250 E(BOND)=49.320 E(ANGL)=39.869 | | E(DIHE)=5.300 E(IMPR)=10.143 E(VDW )=29.000 E(ELEC)=31.884 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=4.273 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2863.072 E(kin)=7147.239 temperature=499.223 | | Etotal =-10010.311 grad(E)=35.812 E(BOND)=2669.930 E(ANGL)=2203.342 | | E(DIHE)=1456.801 E(IMPR)=204.052 E(VDW )=486.371 E(ELEC)=-17077.632 | | E(HARM)=0.000 E(CDIH)=17.573 E(NCS )=0.000 E(NOE )=29.252 | | 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 1300 steps ----------------------- | E(kin)+E(total)=443.477 E(kin)=60.549 temperature=4.229 | | Etotal =420.313 grad(E)=0.551 E(BOND)=62.282 E(ANGL)=68.590 | | E(DIHE)=26.835 E(IMPR)=16.088 E(VDW )=223.979 E(ELEC)=548.909 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2617.662 E(kin)=7089.792 temperature=495.211 | | Etotal =-9707.454 grad(E)=36.372 E(BOND)=2722.151 E(ANGL)=2208.454 | | E(DIHE)=1448.499 E(IMPR)=212.791 E(VDW )=438.876 E(ELEC)=-16786.152 | | E(HARM)=0.000 E(CDIH)=21.748 E(NCS )=0.000 E(NOE )=26.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.661 E(kin)=7150.585 temperature=499.457 | | Etotal =-9805.246 grad(E)=35.897 E(BOND)=2656.846 E(ANGL)=2173.877 | | E(DIHE)=1442.885 E(IMPR)=217.394 E(VDW )=382.129 E(ELEC)=-16717.219 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=25.492 | | 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)=24.736 E(kin)=53.930 temperature=3.767 | | Etotal =58.224 grad(E)=0.333 E(BOND)=49.722 E(ANGL)=35.562 | | E(DIHE)=6.468 E(IMPR)=6.507 E(VDW )=52.132 E(ELEC)=39.911 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=4.359 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2855.353 E(kin)=7147.363 temperature=499.232 | | Etotal =-10002.716 grad(E)=35.815 E(BOND)=2669.445 E(ANGL)=2202.251 | | E(DIHE)=1456.286 E(IMPR)=204.546 E(VDW )=482.510 E(ELEC)=-17064.284 | | E(HARM)=0.000 E(CDIH)=17.416 E(NCS )=0.000 E(NOE )=29.113 | | 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 1350 steps ----------------------- | E(kin)+E(total)=436.989 E(kin)=60.320 temperature=4.213 | | Etotal =414.422 grad(E)=0.545 E(BOND)=61.911 E(ANGL)=67.883 | | E(DIHE)=26.493 E(IMPR)=16.036 E(VDW )=220.900 E(ELEC)=542.986 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=6.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2496.054 E(kin)=7118.885 temperature=497.243 | | Etotal =-9614.939 grad(E)=36.445 E(BOND)=2722.664 E(ANGL)=2214.822 | | E(DIHE)=1477.699 E(IMPR)=205.003 E(VDW )=294.815 E(ELEC)=-16583.778 | | E(HARM)=0.000 E(CDIH)=24.180 E(NCS )=0.000 E(NOE )=29.655 | | 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)=-2559.732 E(kin)=7144.436 temperature=499.028 | | Etotal =-9704.168 grad(E)=36.018 E(BOND)=2667.957 E(ANGL)=2199.044 | | E(DIHE)=1461.084 E(IMPR)=213.230 E(VDW )=346.681 E(ELEC)=-16636.925 | | E(HARM)=0.000 E(CDIH)=14.960 E(NCS )=0.000 E(NOE )=29.801 | | 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)=34.838 E(kin)=45.767 temperature=3.197 | | Etotal =58.499 grad(E)=0.362 E(BOND)=50.802 E(ANGL)=42.145 | | E(DIHE)=7.734 E(IMPR)=7.400 E(VDW )=58.395 E(ELEC)=82.433 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=5.339 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2844.795 E(kin)=7147.258 temperature=499.225 | | Etotal =-9992.054 grad(E)=35.823 E(BOND)=2669.392 E(ANGL)=2202.137 | | E(DIHE)=1456.457 E(IMPR)=204.857 E(VDW )=477.659 E(ELEC)=-17049.021 | | E(HARM)=0.000 E(CDIH)=17.329 E(NCS )=0.000 E(NOE )=29.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=432.658 E(kin)=59.864 temperature=4.181 | | Etotal =410.857 grad(E)=0.540 E(BOND)=61.550 E(ANGL)=67.137 | | E(DIHE)=26.072 E(IMPR)=15.891 E(VDW )=218.657 E(ELEC)=539.293 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=6.263 | | 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 611839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2648.506 E(kin)=7239.421 temperature=505.662 | | Etotal =-9887.927 grad(E)=35.730 E(BOND)=2628.943 E(ANGL)=2177.955 | | E(DIHE)=1429.343 E(IMPR)=204.972 E(VDW )=393.631 E(ELEC)=-16771.536 | | E(HARM)=0.000 E(CDIH)=18.952 E(NCS )=0.000 E(NOE )=29.814 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.333 E(kin)=7179.941 temperature=501.507 | | Etotal =-9701.273 grad(E)=35.993 E(BOND)=2659.964 E(ANGL)=2219.651 | | E(DIHE)=1452.071 E(IMPR)=210.027 E(VDW )=339.729 E(ELEC)=-16634.529 | | E(HARM)=0.000 E(CDIH)=18.578 E(NCS )=0.000 E(NOE )=33.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.229 E(kin)=50.647 temperature=3.538 | | Etotal =83.710 grad(E)=0.295 E(BOND)=40.058 E(ANGL)=52.325 | | E(DIHE)=17.351 E(IMPR)=7.897 E(VDW )=30.105 E(ELEC)=60.070 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=3.938 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2833.642 E(kin)=7148.385 temperature=499.303 | | Etotal =-9982.027 grad(E)=35.829 E(BOND)=2669.067 E(ANGL)=2202.741 | | E(DIHE)=1456.306 E(IMPR)=205.035 E(VDW )=472.903 E(ELEC)=-17034.728 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=29.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=429.303 E(kin)=59.868 temperature=4.182 | | Etotal =407.479 grad(E)=0.535 E(BOND)=60.959 E(ANGL)=66.757 | | E(DIHE)=25.833 E(IMPR)=15.712 E(VDW )=216.396 E(ELEC)=535.399 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=6.243 | | 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 612370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2597.053 E(kin)=7223.091 temperature=504.521 | | Etotal =-9820.145 grad(E)=35.308 E(BOND)=2631.636 E(ANGL)=2184.173 | | E(DIHE)=1456.490 E(IMPR)=212.404 E(VDW )=426.870 E(ELEC)=-16781.933 | | E(HARM)=0.000 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=35.604 | | 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)=-2626.773 E(kin)=7150.079 temperature=499.422 | | Etotal =-9776.852 grad(E)=35.828 E(BOND)=2649.680 E(ANGL)=2193.043 | | E(DIHE)=1444.349 E(IMPR)=219.005 E(VDW )=409.099 E(ELEC)=-16735.527 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=27.846 | | 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)=30.207 E(kin)=43.453 temperature=3.035 | | Etotal =50.613 grad(E)=0.329 E(BOND)=44.834 E(ANGL)=37.536 | | E(DIHE)=11.187 E(IMPR)=4.933 E(VDW )=16.312 E(ELEC)=34.391 | | E(HARM)=0.000 E(CDIH)=5.752 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2826.746 E(kin)=7148.442 temperature=499.307 | | Etotal =-9975.188 grad(E)=35.829 E(BOND)=2668.421 E(ANGL)=2202.417 | | E(DIHE)=1455.907 E(IMPR)=205.501 E(VDW )=470.776 E(ELEC)=-17024.755 | | E(HARM)=0.000 E(CDIH)=17.314 E(NCS )=0.000 E(NOE )=29.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=423.754 E(kin)=59.394 temperature=4.149 | | Etotal =402.426 grad(E)=0.529 E(BOND)=60.591 E(ANGL)=66.015 | | E(DIHE)=25.571 E(IMPR)=15.676 E(VDW )=213.087 E(ELEC)=529.170 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=6.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2583.343 E(kin)=7190.461 temperature=502.242 | | Etotal =-9773.805 grad(E)=35.911 E(BOND)=2572.353 E(ANGL)=2247.075 | | E(DIHE)=1454.124 E(IMPR)=219.499 E(VDW )=452.457 E(ELEC)=-16771.954 | | E(HARM)=0.000 E(CDIH)=19.317 E(NCS )=0.000 E(NOE )=33.325 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2620.852 E(kin)=7156.886 temperature=499.897 | | Etotal =-9777.738 grad(E)=35.828 E(BOND)=2651.582 E(ANGL)=2213.831 | | E(DIHE)=1452.673 E(IMPR)=210.409 E(VDW )=457.687 E(ELEC)=-16804.437 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=24.926 | | 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)=27.692 E(kin)=49.389 temperature=3.450 | | Etotal =54.073 grad(E)=0.256 E(BOND)=43.575 E(ANGL)=40.162 | | E(DIHE)=7.188 E(IMPR)=7.012 E(VDW )=35.341 E(ELEC)=47.986 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=5.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2820.104 E(kin)=7148.714 temperature=499.326 | | Etotal =-9968.818 grad(E)=35.829 E(BOND)=2667.877 E(ANGL)=2202.786 | | E(DIHE)=1455.803 E(IMPR)=205.659 E(VDW )=470.354 E(ELEC)=-17017.648 | | E(HARM)=0.000 E(CDIH)=17.259 E(NCS )=0.000 E(NOE )=29.092 | | 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 1550 steps ----------------------- | E(kin)+E(total)=418.477 E(kin)=59.117 temperature=4.129 | | Etotal =397.535 grad(E)=0.523 E(BOND)=60.191 E(ANGL)=65.372 | | E(DIHE)=25.195 E(IMPR)=15.496 E(VDW )=209.731 E(ELEC)=522.090 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=6.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2562.178 E(kin)=7162.779 temperature=500.309 | | Etotal =-9724.957 grad(E)=35.984 E(BOND)=2635.185 E(ANGL)=2171.887 | | E(DIHE)=1461.276 E(IMPR)=200.222 E(VDW )=442.378 E(ELEC)=-16690.229 | | E(HARM)=0.000 E(CDIH)=15.840 E(NCS )=0.000 E(NOE )=38.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2570.024 E(kin)=7156.019 temperature=499.837 | | Etotal =-9726.043 grad(E)=35.879 E(BOND)=2651.053 E(ANGL)=2165.006 | | E(DIHE)=1463.093 E(IMPR)=200.117 E(VDW )=395.429 E(ELEC)=-16645.141 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=26.534 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.462 E(kin)=37.109 temperature=2.592 | | Etotal =38.546 grad(E)=0.181 E(BOND)=43.650 E(ANGL)=36.114 | | E(DIHE)=4.146 E(IMPR)=5.914 E(VDW )=31.808 E(ELEC)=54.105 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=4.248 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2812.289 E(kin)=7148.942 temperature=499.342 | | Etotal =-9961.232 grad(E)=35.830 E(BOND)=2667.352 E(ANGL)=2201.605 | | E(DIHE)=1456.031 E(IMPR)=205.486 E(VDW )=468.012 E(ELEC)=-17006.007 | | E(HARM)=0.000 E(CDIH)=17.278 E(NCS )=0.000 E(NOE )=29.012 | | 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 1600 steps ----------------------- | E(kin)+E(total)=414.191 E(kin)=58.568 temperature=4.091 | | Etotal =393.607 grad(E)=0.515 E(BOND)=59.815 E(ANGL)=64.992 | | E(DIHE)=24.841 E(IMPR)=15.319 E(VDW )=206.916 E(ELEC)=518.027 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=6.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2636.496 E(kin)=7217.678 temperature=504.143 | | Etotal =-9854.174 grad(E)=35.426 E(BOND)=2611.855 E(ANGL)=2153.603 | | E(DIHE)=1439.353 E(IMPR)=219.679 E(VDW )=414.734 E(ELEC)=-16727.377 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=21.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.673 E(kin)=7167.898 temperature=500.666 | | Etotal =-9760.571 grad(E)=35.848 E(BOND)=2646.961 E(ANGL)=2168.103 | | E(DIHE)=1447.972 E(IMPR)=199.414 E(VDW )=392.313 E(ELEC)=-16653.548 | | E(HARM)=0.000 E(CDIH)=15.306 E(NCS )=0.000 E(NOE )=22.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.812 E(kin)=46.513 temperature=3.249 | | Etotal =56.485 grad(E)=0.365 E(BOND)=57.095 E(ANGL)=37.326 | | E(DIHE)=11.589 E(IMPR)=6.551 E(VDW )=29.995 E(ELEC)=38.661 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=6.332 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2805.634 E(kin)=7149.517 temperature=499.382 | | Etotal =-9955.151 grad(E)=35.831 E(BOND)=2666.734 E(ANGL)=2200.590 | | E(DIHE)=1455.787 E(IMPR)=205.302 E(VDW )=465.718 E(ELEC)=-16995.326 | | E(HARM)=0.000 E(CDIH)=17.218 E(NCS )=0.000 E(NOE )=28.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=409.630 E(kin)=58.330 temperature=4.074 | | Etotal =389.244 grad(E)=0.512 E(BOND)=59.837 E(ANGL)=64.584 | | E(DIHE)=24.584 E(IMPR)=15.163 E(VDW )=204.236 E(ELEC)=513.727 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=6.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2625.036 E(kin)=7116.914 temperature=497.105 | | Etotal =-9741.950 grad(E)=35.532 E(BOND)=2667.111 E(ANGL)=2155.883 | | E(DIHE)=1446.422 E(IMPR)=203.449 E(VDW )=502.445 E(ELEC)=-16771.413 | | E(HARM)=0.000 E(CDIH)=17.724 E(NCS )=0.000 E(NOE )=36.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.060 E(kin)=7155.056 temperature=499.769 | | Etotal =-9758.116 grad(E)=35.767 E(BOND)=2643.574 E(ANGL)=2190.117 | | E(DIHE)=1443.041 E(IMPR)=212.005 E(VDW )=500.702 E(ELEC)=-16788.660 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=24.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.635 E(kin)=61.995 temperature=4.330 | | Etotal =70.378 grad(E)=0.411 E(BOND)=60.360 E(ANGL)=42.697 | | E(DIHE)=11.263 E(IMPR)=4.432 E(VDW )=29.932 E(ELEC)=46.189 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=4.787 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2799.676 E(kin)=7149.680 temperature=499.394 | | Etotal =-9949.356 grad(E)=35.829 E(BOND)=2666.053 E(ANGL)=2200.282 | | E(DIHE)=1455.412 E(IMPR)=205.499 E(VDW )=466.747 E(ELEC)=-16989.248 | | E(HARM)=0.000 E(CDIH)=17.203 E(NCS )=0.000 E(NOE )=28.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=405.069 E(kin)=58.449 temperature=4.083 | | Etotal =385.109 grad(E)=0.509 E(BOND)=59.980 E(ANGL)=64.072 | | E(DIHE)=24.392 E(IMPR)=15.001 E(VDW )=201.362 E(ELEC)=507.381 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=6.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2536.500 E(kin)=7248.633 temperature=506.305 | | Etotal =-9785.133 grad(E)=35.394 E(BOND)=2567.633 E(ANGL)=2183.405 | | E(DIHE)=1421.165 E(IMPR)=219.203 E(VDW )=311.887 E(ELEC)=-16531.733 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=23.577 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2566.384 E(kin)=7149.963 temperature=499.414 | | Etotal =-9716.348 grad(E)=35.767 E(BOND)=2634.347 E(ANGL)=2193.670 | | E(DIHE)=1427.677 E(IMPR)=207.571 E(VDW )=452.529 E(ELEC)=-16676.704 | | E(HARM)=0.000 E(CDIH)=17.015 E(NCS )=0.000 E(NOE )=27.548 | | 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)=26.153 E(kin)=47.608 temperature=3.325 | | Etotal =50.360 grad(E)=0.310 E(BOND)=55.129 E(ANGL)=57.294 | | E(DIHE)=7.713 E(IMPR)=8.942 E(VDW )=49.866 E(ELEC)=74.288 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=5.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2793.011 E(kin)=7149.688 temperature=499.394 | | Etotal =-9942.699 grad(E)=35.827 E(BOND)=2665.147 E(ANGL)=2200.093 | | E(DIHE)=1454.619 E(IMPR)=205.558 E(VDW )=466.341 E(ELEC)=-16980.318 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=28.664 | | 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 1750 steps ----------------------- | E(kin)+E(total)=401.152 E(kin)=58.167 temperature=4.063 | | Etotal =381.642 grad(E)=0.504 E(BOND)=60.079 E(ANGL)=63.897 | | E(DIHE)=24.515 E(IMPR)=14.866 E(VDW )=198.658 E(ELEC)=502.941 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=6.281 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2519.206 E(kin)=7111.009 temperature=496.693 | | Etotal =-9630.215 grad(E)=36.299 E(BOND)=2624.663 E(ANGL)=2222.829 | | E(DIHE)=1446.451 E(IMPR)=218.136 E(VDW )=281.674 E(ELEC)=-16465.628 | | E(HARM)=0.000 E(CDIH)=20.097 E(NCS )=0.000 E(NOE )=21.562 | | 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)=-2522.011 E(kin)=7155.833 temperature=499.824 | | Etotal =-9677.844 grad(E)=35.790 E(BOND)=2641.092 E(ANGL)=2175.316 | | E(DIHE)=1437.518 E(IMPR)=219.233 E(VDW )=345.181 E(ELEC)=-16540.662 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=25.360 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.357 E(kin)=55.163 temperature=3.853 | | Etotal =62.453 grad(E)=0.424 E(BOND)=49.142 E(ANGL)=44.198 | | E(DIHE)=7.996 E(IMPR)=6.825 E(VDW )=36.915 E(ELEC)=34.010 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=1.978 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2785.483 E(kin)=7149.859 temperature=499.406 | | Etotal =-9935.341 grad(E)=35.826 E(BOND)=2664.478 E(ANGL)=2199.405 | | E(DIHE)=1454.144 E(IMPR)=205.938 E(VDW )=462.975 E(ELEC)=-16968.105 | | E(HARM)=0.000 E(CDIH)=17.251 E(NCS )=0.000 E(NOE )=28.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=398.075 E(kin)=58.095 temperature=4.058 | | Etotal =378.956 grad(E)=0.502 E(BOND)=59.933 E(ANGL)=63.563 | | E(DIHE)=24.372 E(IMPR)=14.873 E(VDW )=196.985 E(ELEC)=501.174 | | E(HARM)=0.000 E(CDIH)=5.125 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 | ------------------------------------------------------------------------------- NBONDS: found 617744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2488.235 E(kin)=7067.975 temperature=493.687 | | Etotal =-9556.210 grad(E)=36.084 E(BOND)=2600.737 E(ANGL)=2224.522 | | E(DIHE)=1433.486 E(IMPR)=223.433 E(VDW )=346.590 E(ELEC)=-16431.801 | | E(HARM)=0.000 E(CDIH)=20.221 E(NCS )=0.000 E(NOE )=26.601 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2536.292 E(kin)=7152.847 temperature=499.615 | | Etotal =-9689.139 grad(E)=35.720 E(BOND)=2615.750 E(ANGL)=2177.877 | | E(DIHE)=1434.144 E(IMPR)=220.962 E(VDW )=257.853 E(ELEC)=-16441.325 | | E(HARM)=0.000 E(CDIH)=17.357 E(NCS )=0.000 E(NOE )=28.243 | | 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)=26.175 E(kin)=50.489 temperature=3.527 | | Etotal =58.749 grad(E)=0.324 E(BOND)=42.633 E(ANGL)=48.412 | | E(DIHE)=6.436 E(IMPR)=5.448 E(VDW )=27.280 E(ELEC)=24.379 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=3.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2778.748 E(kin)=7149.939 temperature=499.412 | | Etotal =-9928.687 grad(E)=35.823 E(BOND)=2663.161 E(ANGL)=2198.823 | | E(DIHE)=1453.604 E(IMPR)=206.344 E(VDW )=457.432 E(ELEC)=-16953.868 | | E(HARM)=0.000 E(CDIH)=17.254 E(NCS )=0.000 E(NOE )=28.564 | | 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 1850 steps ----------------------- | E(kin)+E(total)=394.756 E(kin)=57.904 temperature=4.045 | | Etotal =376.050 grad(E)=0.499 E(BOND)=60.054 E(ANGL)=63.298 | | E(DIHE)=24.281 E(IMPR)=14.899 E(VDW )=197.182 E(ELEC)=501.697 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=6.173 | | 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 618173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2574.578 E(kin)=7228.401 temperature=504.892 | | Etotal =-9802.979 grad(E)=35.285 E(BOND)=2515.805 E(ANGL)=2181.246 | | E(DIHE)=1441.299 E(IMPR)=226.192 E(VDW )=304.295 E(ELEC)=-16521.030 | | E(HARM)=0.000 E(CDIH)=16.357 E(NCS )=0.000 E(NOE )=32.856 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2496.741 E(kin)=7172.194 temperature=500.966 | | Etotal =-9668.935 grad(E)=35.733 E(BOND)=2628.925 E(ANGL)=2187.900 | | E(DIHE)=1443.161 E(IMPR)=228.511 E(VDW )=348.147 E(ELEC)=-16548.783 | | E(HARM)=0.000 E(CDIH)=17.857 E(NCS )=0.000 E(NOE )=25.347 | | 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)=57.273 E(kin)=47.734 temperature=3.334 | | Etotal =79.139 grad(E)=0.352 E(BOND)=44.542 E(ANGL)=41.563 | | E(DIHE)=6.561 E(IMPR)=5.202 E(VDW )=32.660 E(ELEC)=48.089 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=2.999 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2771.327 E(kin)=7150.525 temperature=499.453 | | Etotal =-9921.852 grad(E)=35.821 E(BOND)=2662.261 E(ANGL)=2198.535 | | E(DIHE)=1453.329 E(IMPR)=206.927 E(VDW )=454.556 E(ELEC)=-16943.208 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=28.479 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=392.244 E(kin)=57.769 temperature=4.035 | | Etotal =373.612 grad(E)=0.496 E(BOND)=59.948 E(ANGL)=62.847 | | E(DIHE)=24.041 E(IMPR)=15.147 E(VDW )=195.427 E(ELEC)=499.341 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=6.132 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2638.365 E(kin)=7192.877 temperature=502.411 | | Etotal =-9831.242 grad(E)=35.481 E(BOND)=2598.701 E(ANGL)=2113.551 | | E(DIHE)=1436.409 E(IMPR)=245.972 E(VDW )=403.896 E(ELEC)=-16682.227 | | E(HARM)=0.000 E(CDIH)=30.024 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.817 E(kin)=7165.706 temperature=500.513 | | Etotal =-9768.523 grad(E)=35.602 E(BOND)=2615.062 E(ANGL)=2151.990 | | E(DIHE)=1444.731 E(IMPR)=235.629 E(VDW )=406.060 E(ELEC)=-16670.175 | | E(HARM)=0.000 E(CDIH)=18.254 E(NCS )=0.000 E(NOE )=29.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.691 E(kin)=36.255 temperature=2.532 | | Etotal =41.243 grad(E)=0.220 E(BOND)=43.483 E(ANGL)=32.534 | | E(DIHE)=8.330 E(IMPR)=9.948 E(VDW )=40.140 E(ELEC)=59.831 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=5.452 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2767.006 E(kin)=7150.914 temperature=499.480 | | Etotal =-9917.920 grad(E)=35.815 E(BOND)=2661.050 E(ANGL)=2197.342 | | E(DIHE)=1453.108 E(IMPR)=207.663 E(VDW )=453.312 E(ELEC)=-16936.207 | | E(HARM)=0.000 E(CDIH)=17.295 E(NCS )=0.000 E(NOE )=28.516 | | 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 1950 steps ----------------------- | E(kin)+E(total)=388.110 E(kin)=57.369 temperature=4.007 | | Etotal =369.646 grad(E)=0.492 E(BOND)=60.048 E(ANGL)=62.687 | | E(DIHE)=23.807 E(IMPR)=15.706 E(VDW )=193.165 E(ELEC)=494.876 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=6.120 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2652.243 E(kin)=7128.337 temperature=497.903 | | Etotal =-9780.580 grad(E)=35.447 E(BOND)=2632.860 E(ANGL)=2127.734 | | E(DIHE)=1432.060 E(IMPR)=228.752 E(VDW )=358.165 E(ELEC)=-16616.864 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=40.671 | | 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)=-2679.191 E(kin)=7158.246 temperature=499.992 | | Etotal =-9837.437 grad(E)=35.495 E(BOND)=2592.534 E(ANGL)=2177.271 | | E(DIHE)=1428.352 E(IMPR)=233.799 E(VDW )=355.608 E(ELEC)=-16674.172 | | E(HARM)=0.000 E(CDIH)=19.703 E(NCS )=0.000 E(NOE )=29.469 | | 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)=21.522 E(kin)=37.945 temperature=2.650 | | Etotal =42.012 grad(E)=0.235 E(BOND)=39.647 E(ANGL)=30.087 | | E(DIHE)=8.305 E(IMPR)=7.611 E(VDW )=35.682 E(ELEC)=51.449 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=5.758 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2764.811 E(kin)=7151.098 temperature=499.493 | | Etotal =-9915.908 grad(E)=35.807 E(BOND)=2659.337 E(ANGL)=2196.840 | | E(DIHE)=1452.490 E(IMPR)=208.317 E(VDW )=450.870 E(ELEC)=-16929.656 | | E(HARM)=0.000 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=28.540 | | 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 2000 steps ----------------------- | E(kin)+E(total)=383.488 E(kin)=56.976 temperature=3.980 | | Etotal =365.272 grad(E)=0.490 E(BOND)=60.575 E(ANGL)=62.160 | | E(DIHE)=23.859 E(IMPR)=16.081 E(VDW )=191.427 E(ELEC)=490.428 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=6.113 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4803 SELRPN: 0 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.02521 0.00451 0.06068 ang. mom. [amu A/ps] : -13962.46929-244717.25623 17209.51092 kin. ener. [Kcal/mol] : 1.24472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 12523 exclusions, 4287 interactions(1-4) and 8236 GB exclusions NBONDS: found 618624 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)=-161.127 E(kin)=7182.783 temperature=501.706 | | Etotal =-7343.910 grad(E)=46.549 E(BOND)=3966.625 E(ANGL)=2184.432 | | E(DIHE)=2386.766 E(IMPR)=320.253 E(VDW )=358.165 E(ELEC)=-16616.864 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=40.671 | | 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 618338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1461.621 E(kin)=7199.601 temperature=502.881 | | Etotal =-8661.223 grad(E)=40.123 E(BOND)=2804.365 E(ANGL)=2153.321 | | E(DIHE)=2283.442 E(IMPR)=270.583 E(VDW )=417.632 E(ELEC)=-16636.520 | | E(HARM)=0.000 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=26.072 | | 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)=-1220.759 E(kin)=7307.971 temperature=510.450 | | Etotal =-8528.730 grad(E)=40.473 E(BOND)=2853.926 E(ANGL)=2166.381 | | E(DIHE)=2311.624 E(IMPR)=288.609 E(VDW )=392.828 E(ELEC)=-16598.600 | | E(HARM)=0.000 E(CDIH)=21.349 E(NCS )=0.000 E(NOE )=35.152 | | 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)=302.712 E(kin)=247.195 temperature=17.266 | | Etotal =177.310 grad(E)=1.273 E(BOND)=144.971 E(ANGL)=50.624 | | E(DIHE)=22.419 E(IMPR)=14.867 E(VDW )=36.101 E(ELEC)=45.818 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=6.266 | | 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 618007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1528.440 E(kin)=7080.514 temperature=494.563 | | Etotal =-8608.953 grad(E)=39.847 E(BOND)=2739.368 E(ANGL)=2155.461 | | E(DIHE)=2279.210 E(IMPR)=273.949 E(VDW )=409.725 E(ELEC)=-16524.796 | | E(HARM)=0.000 E(CDIH)=24.176 E(NCS )=0.000 E(NOE )=33.954 | | 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)=-1538.557 E(kin)=7163.587 temperature=500.365 | | Etotal =-8702.145 grad(E)=39.904 E(BOND)=2766.220 E(ANGL)=2125.392 | | E(DIHE)=2284.363 E(IMPR)=283.719 E(VDW )=410.534 E(ELEC)=-16628.481 | | E(HARM)=0.000 E(CDIH)=22.330 E(NCS )=0.000 E(NOE )=33.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.130 E(kin)=67.994 temperature=4.749 | | Etotal =64.485 grad(E)=0.299 E(BOND)=56.859 E(ANGL)=39.595 | | E(DIHE)=9.065 E(IMPR)=8.617 E(VDW )=27.215 E(ELEC)=53.142 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=3.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1379.658 E(kin)=7235.779 temperature=505.408 | | Etotal =-8615.437 grad(E)=40.188 E(BOND)=2810.073 E(ANGL)=2145.887 | | E(DIHE)=2297.994 E(IMPR)=286.164 E(VDW )=401.681 E(ELEC)=-16613.541 | | E(HARM)=0.000 E(CDIH)=21.840 E(NCS )=0.000 E(NOE )=34.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=267.377 E(kin)=195.130 temperature=13.630 | | Etotal =159.112 grad(E)=0.967 E(BOND)=118.523 E(ANGL)=49.853 | | E(DIHE)=21.867 E(IMPR)=12.394 E(VDW )=33.171 E(ELEC)=51.816 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=5.016 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1410.738 E(kin)=7205.267 temperature=503.276 | | Etotal =-8616.004 grad(E)=39.593 E(BOND)=2663.305 E(ANGL)=2196.889 | | E(DIHE)=2283.593 E(IMPR)=276.506 E(VDW )=331.914 E(ELEC)=-16416.283 | | E(HARM)=0.000 E(CDIH)=17.918 E(NCS )=0.000 E(NOE )=30.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1491.689 E(kin)=7147.800 temperature=499.262 | | Etotal =-8639.489 grad(E)=39.753 E(BOND)=2754.750 E(ANGL)=2141.580 | | E(DIHE)=2278.516 E(IMPR)=275.558 E(VDW )=380.907 E(ELEC)=-16522.954 | | E(HARM)=0.000 E(CDIH)=19.872 E(NCS )=0.000 E(NOE )=32.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.099 E(kin)=58.364 temperature=4.077 | | Etotal =68.813 grad(E)=0.352 E(BOND)=46.448 E(ANGL)=46.997 | | E(DIHE)=7.450 E(IMPR)=11.718 E(VDW )=22.114 E(ELEC)=41.373 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=3.650 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1417.002 E(kin)=7206.453 temperature=503.359 | | Etotal =-8623.454 grad(E)=40.043 E(BOND)=2791.632 E(ANGL)=2144.451 | | E(DIHE)=2291.501 E(IMPR)=282.629 E(VDW )=394.757 E(ELEC)=-16583.345 | | E(HARM)=0.000 E(CDIH)=21.184 E(NCS )=0.000 E(NOE )=33.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.373 E(kin)=168.046 temperature=11.738 | | Etotal =136.326 grad(E)=0.841 E(BOND)=103.752 E(ANGL)=48.962 | | E(DIHE)=20.533 E(IMPR)=13.160 E(VDW )=31.503 E(ELEC)=64.684 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=4.719 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1499.318 E(kin)=7214.249 temperature=503.904 | | Etotal =-8713.567 grad(E)=39.565 E(BOND)=2693.782 E(ANGL)=2175.784 | | E(DIHE)=2323.651 E(IMPR)=256.459 E(VDW )=410.778 E(ELEC)=-16630.562 | | E(HARM)=0.000 E(CDIH)=20.822 E(NCS )=0.000 E(NOE )=35.718 | | 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)=-1502.721 E(kin)=7171.000 temperature=500.883 | | Etotal =-8673.722 grad(E)=39.575 E(BOND)=2742.009 E(ANGL)=2142.264 | | E(DIHE)=2293.087 E(IMPR)=261.631 E(VDW )=393.151 E(ELEC)=-16559.251 | | E(HARM)=0.000 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=33.054 | | 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)=35.466 E(kin)=57.689 temperature=4.029 | | Etotal =58.669 grad(E)=0.366 E(BOND)=49.635 E(ANGL)=41.958 | | E(DIHE)=18.380 E(IMPR)=6.836 E(VDW )=30.511 E(ELEC)=44.368 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=5.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1438.432 E(kin)=7197.590 temperature=502.740 | | Etotal =-8636.021 grad(E)=39.926 E(BOND)=2779.227 E(ANGL)=2143.905 | | E(DIHE)=2291.897 E(IMPR)=277.379 E(VDW )=394.355 E(ELEC)=-16577.321 | | E(HARM)=0.000 E(CDIH)=20.971 E(NCS )=0.000 E(NOE )=33.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.466 E(kin)=149.155 temperature=10.418 | | Etotal =123.583 grad(E)=0.778 E(BOND)=95.661 E(ANGL)=47.318 | | E(DIHE)=20.028 E(IMPR)=14.975 E(VDW )=31.266 E(ELEC)=61.148 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 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] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.06181 -0.05324 -0.03089 ang. mom. [amu A/ps] : -95791.99428 64272.71302 -2143.55841 kin. ener. [Kcal/mol] : 2.18364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-1908.261 E(kin)=6703.507 temperature=468.229 | | Etotal =-8611.768 grad(E)=38.848 E(BOND)=2629.345 E(ANGL)=2239.437 | | E(DIHE)=2323.651 E(IMPR)=359.043 E(VDW )=410.778 E(ELEC)=-16630.562 | | E(HARM)=0.000 E(CDIH)=20.822 E(NCS )=0.000 E(NOE )=35.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2293.239 E(kin)=6851.242 temperature=478.548 | | Etotal =-9144.480 grad(E)=36.213 E(BOND)=2337.262 E(ANGL)=2050.045 | | E(DIHE)=2279.203 E(IMPR)=298.322 E(VDW )=416.688 E(ELEC)=-16562.717 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=23.083 | | 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)=-2175.268 E(kin)=6845.754 temperature=478.165 | | Etotal =-9021.022 grad(E)=36.712 E(BOND)=2436.851 E(ANGL)=2046.096 | | E(DIHE)=2296.172 E(IMPR)=313.301 E(VDW )=360.898 E(ELEC)=-16520.854 | | E(HARM)=0.000 E(CDIH)=18.037 E(NCS )=0.000 E(NOE )=28.475 | | 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)=98.036 E(kin)=75.184 temperature=5.251 | | Etotal =91.299 grad(E)=0.556 E(BOND)=58.141 E(ANGL)=48.528 | | E(DIHE)=10.084 E(IMPR)=18.027 E(VDW )=36.463 E(ELEC)=64.570 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=6.296 | | 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 617531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2231.547 E(kin)=6893.948 temperature=481.531 | | Etotal =-9125.495 grad(E)=35.898 E(BOND)=2315.898 E(ANGL)=2010.598 | | E(DIHE)=2271.523 E(IMPR)=294.205 E(VDW )=375.727 E(ELEC)=-16451.969 | | E(HARM)=0.000 E(CDIH)=24.410 E(NCS )=0.000 E(NOE )=34.112 | | 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)=-2278.848 E(kin)=6793.955 temperature=474.547 | | Etotal =-9072.803 grad(E)=36.612 E(BOND)=2420.813 E(ANGL)=2001.293 | | E(DIHE)=2284.308 E(IMPR)=279.204 E(VDW )=375.965 E(ELEC)=-16486.310 | | E(HARM)=0.000 E(CDIH)=18.056 E(NCS )=0.000 E(NOE )=33.868 | | 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)=30.263 E(kin)=44.593 temperature=3.115 | | Etotal =54.973 grad(E)=0.334 E(BOND)=41.356 E(ANGL)=32.929 | | E(DIHE)=7.842 E(IMPR)=6.687 E(VDW )=25.908 E(ELEC)=49.803 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=4.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2227.058 E(kin)=6819.855 temperature=476.356 | | Etotal =-9046.913 grad(E)=36.662 E(BOND)=2428.832 E(ANGL)=2023.695 | | E(DIHE)=2290.240 E(IMPR)=296.252 E(VDW )=368.432 E(ELEC)=-16503.582 | | E(HARM)=0.000 E(CDIH)=18.046 E(NCS )=0.000 E(NOE )=31.172 | | 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 100 steps ----------------------- | E(kin)+E(total)=89.138 E(kin)=67.018 temperature=4.681 | | Etotal =79.681 grad(E)=0.461 E(BOND)=51.085 E(ANGL)=47.132 | | E(DIHE)=10.806 E(IMPR)=21.806 E(VDW )=32.514 E(ELEC)=60.192 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=6.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2253.226 E(kin)=6728.747 temperature=469.992 | | Etotal =-8981.973 grad(E)=36.775 E(BOND)=2450.089 E(ANGL)=2002.408 | | E(DIHE)=2289.626 E(IMPR)=294.089 E(VDW )=396.524 E(ELEC)=-16466.945 | | E(HARM)=0.000 E(CDIH)=23.730 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)=-2236.483 E(kin)=6801.206 temperature=475.053 | | Etotal =-9037.689 grad(E)=36.644 E(BOND)=2412.840 E(ANGL)=2004.978 | | E(DIHE)=2277.650 E(IMPR)=288.664 E(VDW )=360.537 E(ELEC)=-16439.488 | | E(HARM)=0.000 E(CDIH)=21.439 E(NCS )=0.000 E(NOE )=35.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.971 E(kin)=45.911 temperature=3.207 | | Etotal =47.574 grad(E)=0.244 E(BOND)=43.255 E(ANGL)=34.415 | | E(DIHE)=5.922 E(IMPR)=6.061 E(VDW )=28.786 E(ELEC)=30.642 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=5.006 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2230.200 E(kin)=6813.638 temperature=475.922 | | Etotal =-9043.838 grad(E)=36.656 E(BOND)=2423.501 E(ANGL)=2017.456 | | E(DIHE)=2286.044 E(IMPR)=293.723 E(VDW )=365.800 E(ELEC)=-16482.217 | | E(HARM)=0.000 E(CDIH)=19.177 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 150 steps ----------------------- | E(kin)+E(total)=73.823 E(kin)=61.434 temperature=4.291 | | Etotal =70.754 grad(E)=0.402 E(BOND)=49.196 E(ANGL)=44.200 | | E(DIHE)=11.170 E(IMPR)=18.494 E(VDW )=31.541 E(ELEC)=60.343 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=6.103 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2209.627 E(kin)=6775.408 temperature=473.251 | | Etotal =-8985.035 grad(E)=36.710 E(BOND)=2391.839 E(ANGL)=2096.383 | | E(DIHE)=2287.460 E(IMPR)=307.300 E(VDW )=368.058 E(ELEC)=-16479.412 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=29.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.924 E(kin)=6795.684 temperature=474.668 | | Etotal =-9051.609 grad(E)=36.589 E(BOND)=2407.925 E(ANGL)=2020.890 | | E(DIHE)=2284.359 E(IMPR)=294.406 E(VDW )=361.105 E(ELEC)=-16461.051 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=25.481 | | 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)=20.139 E(kin)=46.394 temperature=3.241 | | Etotal =53.862 grad(E)=0.361 E(BOND)=34.659 E(ANGL)=35.389 | | E(DIHE)=12.764 E(IMPR)=9.184 E(VDW )=31.678 E(ELEC)=27.034 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=3.955 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2236.631 E(kin)=6809.150 temperature=475.608 | | Etotal =-9045.781 grad(E)=36.639 E(BOND)=2419.607 E(ANGL)=2018.314 | | E(DIHE)=2285.623 E(IMPR)=293.894 E(VDW )=364.626 E(ELEC)=-16476.926 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=30.879 | | 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 200 steps ----------------------- | E(kin)+E(total)=65.672 E(kin)=58.559 temperature=4.090 | | Etotal =67.016 grad(E)=0.393 E(BOND)=46.487 E(ANGL)=42.196 | | E(DIHE)=11.612 E(IMPR)=16.664 E(VDW )=31.641 E(ELEC)=54.751 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=6.447 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : -0.04005 0.00870 -0.02195 ang. mom. [amu A/ps] : 2353.26183-223935.66669 87992.16632 kin. ener. [Kcal/mol] : 0.62035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-2396.353 E(kin)=6462.511 temperature=451.396 | | Etotal =-8858.864 grad(E)=36.162 E(BOND)=2339.852 E(ANGL)=2151.621 | | E(DIHE)=2287.460 E(IMPR)=430.220 E(VDW )=368.058 E(ELEC)=-16479.412 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=29.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2818.287 E(kin)=6470.901 temperature=451.982 | | Etotal =-9289.187 grad(E)=34.697 E(BOND)=2211.777 E(ANGL)=1871.413 | | E(DIHE)=2292.852 E(IMPR)=332.548 E(VDW )=331.592 E(ELEC)=-16385.637 | | E(HARM)=0.000 E(CDIH)=31.764 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2746.288 E(kin)=6493.008 temperature=453.526 | | Etotal =-9239.296 grad(E)=34.772 E(BOND)=2218.907 E(ANGL)=1933.985 | | E(DIHE)=2285.437 E(IMPR)=352.772 E(VDW )=328.531 E(ELEC)=-16408.855 | | E(HARM)=0.000 E(CDIH)=17.572 E(NCS )=0.000 E(NOE )=32.355 | | 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)=126.747 E(kin)=78.302 temperature=5.469 | | Etotal =87.140 grad(E)=0.381 E(BOND)=44.337 E(ANGL)=57.417 | | E(DIHE)=6.858 E(IMPR)=22.648 E(VDW )=25.599 E(ELEC)=35.170 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=5.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2857.950 E(kin)=6484.248 temperature=452.914 | | Etotal =-9342.198 grad(E)=34.296 E(BOND)=2171.543 E(ANGL)=1903.500 | | E(DIHE)=2265.254 E(IMPR)=328.212 E(VDW )=340.622 E(ELEC)=-16400.077 | | E(HARM)=0.000 E(CDIH)=21.629 E(NCS )=0.000 E(NOE )=27.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2833.858 E(kin)=6446.816 temperature=450.300 | | Etotal =-9280.674 grad(E)=34.648 E(BOND)=2206.366 E(ANGL)=1880.948 | | E(DIHE)=2278.643 E(IMPR)=321.513 E(VDW )=355.625 E(ELEC)=-16374.134 | | E(HARM)=0.000 E(CDIH)=21.765 E(NCS )=0.000 E(NOE )=28.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.752 E(kin)=46.597 temperature=3.255 | | Etotal =48.846 grad(E)=0.292 E(BOND)=36.769 E(ANGL)=33.923 | | E(DIHE)=7.025 E(IMPR)=10.221 E(VDW )=19.232 E(ELEC)=26.171 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=7.587 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2790.073 E(kin)=6469.912 temperature=451.913 | | Etotal =-9259.985 grad(E)=34.710 E(BOND)=2212.636 E(ANGL)=1907.467 | | E(DIHE)=2282.040 E(IMPR)=337.143 E(VDW )=342.078 E(ELEC)=-16391.494 | | E(HARM)=0.000 E(CDIH)=19.669 E(NCS )=0.000 E(NOE )=30.477 | | 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 100 steps ----------------------- | E(kin)+E(total)=100.625 E(kin)=68.444 temperature=4.781 | | Etotal =73.605 grad(E)=0.345 E(BOND)=41.209 E(ANGL)=54.102 | | E(DIHE)=7.729 E(IMPR)=23.515 E(VDW )=26.384 E(ELEC)=35.529 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=6.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2834.138 E(kin)=6541.548 temperature=456.917 | | Etotal =-9375.686 grad(E)=34.315 E(BOND)=2143.171 E(ANGL)=1891.538 | | E(DIHE)=2271.455 E(IMPR)=319.270 E(VDW )=334.194 E(ELEC)=-16376.681 | | E(HARM)=0.000 E(CDIH)=20.548 E(NCS )=0.000 E(NOE )=20.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2850.610 E(kin)=6441.561 temperature=449.933 | | Etotal =-9292.171 grad(E)=34.581 E(BOND)=2197.246 E(ANGL)=1887.783 | | E(DIHE)=2281.572 E(IMPR)=319.071 E(VDW )=382.386 E(ELEC)=-16405.820 | | E(HARM)=0.000 E(CDIH)=18.365 E(NCS )=0.000 E(NOE )=27.226 | | 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)=29.195 E(kin)=50.026 temperature=3.494 | | Etotal =54.093 grad(E)=0.259 E(BOND)=35.213 E(ANGL)=32.196 | | E(DIHE)=7.964 E(IMPR)=8.289 E(VDW )=40.408 E(ELEC)=34.638 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=4.977 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2810.252 E(kin)=6460.462 temperature=451.253 | | Etotal =-9270.714 grad(E)=34.667 E(BOND)=2207.506 E(ANGL)=1900.905 | | E(DIHE)=2281.884 E(IMPR)=331.119 E(VDW )=355.514 E(ELEC)=-16396.270 | | E(HARM)=0.000 E(CDIH)=19.234 E(NCS )=0.000 E(NOE )=29.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.593 E(kin)=64.311 temperature=4.492 | | Etotal =69.407 grad(E)=0.325 E(BOND)=39.976 E(ANGL)=48.816 | | E(DIHE)=7.811 E(IMPR)=21.544 E(VDW )=37.005 E(ELEC)=35.876 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2900.890 E(kin)=6552.080 temperature=457.652 | | Etotal =-9452.970 grad(E)=33.957 E(BOND)=2073.195 E(ANGL)=1917.369 | | E(DIHE)=2258.412 E(IMPR)=315.959 E(VDW )=254.282 E(ELEC)=-16322.814 | | E(HARM)=0.000 E(CDIH)=18.167 E(NCS )=0.000 E(NOE )=32.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2871.377 E(kin)=6450.922 temperature=450.587 | | Etotal =-9322.300 grad(E)=34.523 E(BOND)=2190.436 E(ANGL)=1908.918 | | E(DIHE)=2288.329 E(IMPR)=319.384 E(VDW )=303.723 E(ELEC)=-16386.316 | | E(HARM)=0.000 E(CDIH)=19.606 E(NCS )=0.000 E(NOE )=33.619 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.651 E(kin)=39.041 temperature=2.727 | | Etotal =41.976 grad(E)=0.276 E(BOND)=39.755 E(ANGL)=34.472 | | E(DIHE)=12.081 E(IMPR)=5.095 E(VDW )=28.416 E(ELEC)=29.886 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=6.519 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2825.533 E(kin)=6458.077 temperature=451.086 | | Etotal =-9283.610 grad(E)=34.631 E(BOND)=2203.239 E(ANGL)=1902.908 | | E(DIHE)=2283.495 E(IMPR)=328.185 E(VDW )=342.566 E(ELEC)=-16393.781 | | E(HARM)=0.000 E(CDIH)=19.327 E(NCS )=0.000 E(NOE )=30.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=81.370 E(kin)=59.161 temperature=4.132 | | Etotal =67.472 grad(E)=0.319 E(BOND)=40.599 E(ANGL)=45.786 | | E(DIHE)=9.489 E(IMPR)=19.504 E(VDW )=41.615 E(ELEC)=34.744 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=6.765 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.03424 0.01724 -0.02590 ang. mom. [amu A/ps] :-214524.86338-133659.77425 -9591.71975 kin. ener. [Kcal/mol] : 0.61436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-3253.596 E(kin)=6054.744 temperature=422.914 | | Etotal =-9308.340 grad(E)=33.631 E(BOND)=2034.507 E(ANGL)=1974.303 | | E(DIHE)=2258.412 E(IMPR)=442.343 E(VDW )=254.282 E(ELEC)=-16322.814 | | E(HARM)=0.000 E(CDIH)=18.167 E(NCS )=0.000 E(NOE )=32.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3474.012 E(kin)=6162.691 temperature=430.454 | | Etotal =-9636.703 grad(E)=32.948 E(BOND)=2037.415 E(ANGL)=1743.765 | | E(DIHE)=2264.059 E(IMPR)=319.909 E(VDW )=331.859 E(ELEC)=-16386.450 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=38.087 | | 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)=-3399.141 E(kin)=6113.678 temperature=427.031 | | Etotal =-9512.819 grad(E)=33.127 E(BOND)=2055.356 E(ANGL)=1766.612 | | E(DIHE)=2270.270 E(IMPR)=357.970 E(VDW )=290.173 E(ELEC)=-16307.919 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=38.314 | | 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)=63.842 E(kin)=36.959 temperature=2.581 | | Etotal =57.462 grad(E)=0.190 E(BOND)=31.239 E(ANGL)=45.788 | | E(DIHE)=9.998 E(IMPR)=31.028 E(VDW )=38.242 E(ELEC)=48.308 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=4.154 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3563.507 E(kin)=6069.892 temperature=423.972 | | Etotal =-9633.399 grad(E)=33.248 E(BOND)=2015.060 E(ANGL)=1747.193 | | E(DIHE)=2241.654 E(IMPR)=324.083 E(VDW )=420.205 E(ELEC)=-16434.003 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=40.777 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3554.521 E(kin)=6094.008 temperature=425.657 | | Etotal =-9648.530 grad(E)=32.984 E(BOND)=2045.127 E(ANGL)=1715.561 | | E(DIHE)=2268.961 E(IMPR)=325.915 E(VDW )=370.652 E(ELEC)=-16423.760 | | E(HARM)=0.000 E(CDIH)=15.980 E(NCS )=0.000 E(NOE )=33.035 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.145 E(kin)=35.383 temperature=2.471 | | Etotal =43.580 grad(E)=0.167 E(BOND)=22.792 E(ANGL)=26.706 | | E(DIHE)=12.779 E(IMPR)=8.787 E(VDW )=20.284 E(ELEC)=19.642 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=3.509 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3476.831 E(kin)=6103.843 temperature=426.344 | | Etotal =-9580.674 grad(E)=33.055 E(BOND)=2050.242 E(ANGL)=1741.086 | | E(DIHE)=2269.615 E(IMPR)=341.943 E(VDW )=330.412 E(ELEC)=-16365.840 | | E(HARM)=0.000 E(CDIH)=16.192 E(NCS )=0.000 E(NOE )=35.675 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.815 E(kin)=37.493 temperature=2.619 | | Etotal =84.882 grad(E)=0.193 E(BOND)=27.818 E(ANGL)=45.348 | | E(DIHE)=11.492 E(IMPR)=27.872 E(VDW )=50.558 E(ELEC)=68.662 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=4.664 | | 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 614281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3669.288 E(kin)=6092.026 temperature=425.518 | | Etotal =-9761.314 grad(E)=33.007 E(BOND)=2046.154 E(ANGL)=1690.556 | | E(DIHE)=2292.439 E(IMPR)=348.926 E(VDW )=344.656 E(ELEC)=-16526.531 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=24.498 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.782 E(kin)=6098.665 temperature=425.982 | | Etotal =-9712.447 grad(E)=32.878 E(BOND)=2040.014 E(ANGL)=1704.949 | | E(DIHE)=2270.196 E(IMPR)=330.251 E(VDW )=396.651 E(ELEC)=-16501.699 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=31.106 | | 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)=24.215 E(kin)=33.386 temperature=2.332 | | Etotal =41.133 grad(E)=0.165 E(BOND)=30.893 E(ANGL)=25.398 | | E(DIHE)=10.726 E(IMPR)=14.122 E(VDW )=35.697 E(ELEC)=27.639 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=4.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3522.481 E(kin)=6102.117 temperature=426.223 | | Etotal =-9624.598 grad(E)=32.996 E(BOND)=2046.832 E(ANGL)=1729.040 | | E(DIHE)=2269.809 E(IMPR)=338.045 E(VDW )=352.492 E(ELEC)=-16411.126 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=34.152 | | 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 150 steps ----------------------- | E(kin)+E(total)=101.148 E(kin)=36.258 temperature=2.533 | | Etotal =96.052 grad(E)=0.202 E(BOND)=29.279 E(ANGL)=43.315 | | E(DIHE)=11.246 E(IMPR)=24.795 E(VDW )=55.712 E(ELEC)=86.599 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=5.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3720.375 E(kin)=6129.072 temperature=428.106 | | Etotal =-9849.447 grad(E)=32.472 E(BOND)=2032.151 E(ANGL)=1706.299 | | E(DIHE)=2283.058 E(IMPR)=354.498 E(VDW )=400.492 E(ELEC)=-16663.127 | | E(HARM)=0.000 E(CDIH)=10.153 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3686.262 E(kin)=6090.687 temperature=425.425 | | Etotal =-9776.950 grad(E)=32.743 E(BOND)=2034.806 E(ANGL)=1716.726 | | E(DIHE)=2281.078 E(IMPR)=350.109 E(VDW )=413.265 E(ELEC)=-16613.535 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=27.483 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.101 E(kin)=30.964 temperature=2.163 | | Etotal =35.771 grad(E)=0.239 E(BOND)=27.749 E(ANGL)=32.400 | | E(DIHE)=8.042 E(IMPR)=5.953 E(VDW )=28.256 E(ELEC)=40.641 | | E(HARM)=0.000 E(CDIH)=4.358 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3563.427 E(kin)=6099.260 temperature=426.024 | | Etotal =-9662.686 grad(E)=32.933 E(BOND)=2043.826 E(ANGL)=1725.962 | | E(DIHE)=2272.626 E(IMPR)=341.061 E(VDW )=367.685 E(ELEC)=-16461.728 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=32.485 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.896 E(kin)=35.358 temperature=2.470 | | Etotal =107.663 grad(E)=0.239 E(BOND)=29.370 E(ANGL)=41.207 | | E(DIHE)=11.612 E(IMPR)=22.299 E(VDW )=56.745 E(ELEC)=117.129 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=5.864 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.05010 -0.00398 0.11913 ang. mom. [amu A/ps] : -32473.52571 37680.86275 91110.83438 kin. ener. [Kcal/mol] : 4.79764 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-3885.905 E(kin)=5805.509 temperature=405.506 | | Etotal =-9691.414 grad(E)=32.261 E(BOND)=1996.390 E(ANGL)=1758.294 | | E(DIHE)=2283.058 E(IMPR)=496.298 E(VDW )=400.492 E(ELEC)=-16663.127 | | E(HARM)=0.000 E(CDIH)=10.153 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4270.418 E(kin)=5787.030 temperature=404.215 | | Etotal =-10057.448 grad(E)=31.727 E(BOND)=1930.971 E(ANGL)=1556.132 | | E(DIHE)=2283.257 E(IMPR)=362.201 E(VDW )=392.884 E(ELEC)=-16632.709 | | E(HARM)=0.000 E(CDIH)=17.330 E(NCS )=0.000 E(NOE )=32.488 | | 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)=-4142.451 E(kin)=5774.309 temperature=403.326 | | Etotal =-9916.761 grad(E)=31.881 E(BOND)=1958.094 E(ANGL)=1681.328 | | E(DIHE)=2285.987 E(IMPR)=398.633 E(VDW )=391.184 E(ELEC)=-16679.533 | | E(HARM)=0.000 E(CDIH)=14.575 E(NCS )=0.000 E(NOE )=32.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.972 E(kin)=40.934 temperature=2.859 | | Etotal =93.996 grad(E)=0.221 E(BOND)=28.378 E(ANGL)=55.955 | | E(DIHE)=7.251 E(IMPR)=35.952 E(VDW )=19.380 E(ELEC)=24.668 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=4.025 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4410.350 E(kin)=5723.326 temperature=399.765 | | Etotal =-10133.675 grad(E)=31.774 E(BOND)=1948.307 E(ANGL)=1608.968 | | E(DIHE)=2270.789 E(IMPR)=345.714 E(VDW )=440.811 E(ELEC)=-16789.143 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=29.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4356.237 E(kin)=5741.967 temperature=401.067 | | Etotal =-10098.204 grad(E)=31.598 E(BOND)=1930.994 E(ANGL)=1621.941 | | E(DIHE)=2285.628 E(IMPR)=343.268 E(VDW )=404.080 E(ELEC)=-16727.130 | | E(HARM)=0.000 E(CDIH)=13.418 E(NCS )=0.000 E(NOE )=29.595 | | 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)=38.675 E(kin)=26.695 temperature=1.865 | | Etotal =42.859 grad(E)=0.170 E(BOND)=30.110 E(ANGL)=32.744 | | E(DIHE)=8.197 E(IMPR)=11.189 E(VDW )=21.941 E(ELEC)=44.965 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4249.344 E(kin)=5758.138 temperature=402.197 | | Etotal =-10007.482 grad(E)=31.739 E(BOND)=1944.544 E(ANGL)=1651.634 | | E(DIHE)=2285.808 E(IMPR)=370.951 E(VDW )=397.632 E(ELEC)=-16703.332 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=31.284 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.634 E(kin)=38.152 temperature=2.665 | | Etotal =116.476 grad(E)=0.242 E(BOND)=32.243 E(ANGL)=54.619 | | E(DIHE)=7.741 E(IMPR)=38.408 E(VDW )=21.682 E(ELEC)=43.377 | | E(HARM)=0.000 E(CDIH)=3.791 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 614327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4451.588 E(kin)=5749.064 temperature=401.563 | | Etotal =-10200.653 grad(E)=31.423 E(BOND)=1891.585 E(ANGL)=1635.153 | | E(DIHE)=2277.738 E(IMPR)=346.437 E(VDW )=472.966 E(ELEC)=-16875.514 | | E(HARM)=0.000 E(CDIH)=21.403 E(NCS )=0.000 E(NOE )=29.578 | | 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)=-4432.218 E(kin)=5732.233 temperature=400.387 | | Etotal =-10164.452 grad(E)=31.485 E(BOND)=1928.621 E(ANGL)=1628.764 | | E(DIHE)=2267.769 E(IMPR)=339.564 E(VDW )=464.224 E(ELEC)=-16840.956 | | E(HARM)=0.000 E(CDIH)=18.381 E(NCS )=0.000 E(NOE )=29.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.315 E(kin)=36.061 temperature=2.519 | | Etotal =39.923 grad(E)=0.268 E(BOND)=27.922 E(ANGL)=18.794 | | E(DIHE)=6.885 E(IMPR)=7.816 E(VDW )=14.302 E(ELEC)=28.799 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=3.253 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4310.302 E(kin)=5749.503 temperature=401.594 | | Etotal =-10059.805 grad(E)=31.655 E(BOND)=1939.236 E(ANGL)=1644.011 | | E(DIHE)=2279.795 E(IMPR)=360.488 E(VDW )=419.829 E(ELEC)=-16749.207 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=30.583 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.428 E(kin)=39.408 temperature=2.753 | | Etotal =122.683 grad(E)=0.278 E(BOND)=31.769 E(ANGL)=47.147 | | E(DIHE)=11.316 E(IMPR)=34.968 E(VDW )=36.973 E(ELEC)=75.762 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=4.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4368.290 E(kin)=5665.838 temperature=395.750 | | Etotal =-10034.128 grad(E)=31.576 E(BOND)=1935.300 E(ANGL)=1660.508 | | E(DIHE)=2282.141 E(IMPR)=338.566 E(VDW )=449.902 E(ELEC)=-16747.912 | | E(HARM)=0.000 E(CDIH)=13.377 E(NCS )=0.000 E(NOE )=33.988 | | 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)=-4444.926 E(kin)=5713.955 temperature=399.111 | | Etotal =-10158.881 grad(E)=31.466 E(BOND)=1928.582 E(ANGL)=1645.541 | | E(DIHE)=2270.648 E(IMPR)=349.689 E(VDW )=496.953 E(ELEC)=-16894.237 | | E(HARM)=0.000 E(CDIH)=14.474 E(NCS )=0.000 E(NOE )=29.469 | | 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)=31.211 E(kin)=32.696 temperature=2.284 | | Etotal =53.181 grad(E)=0.144 E(BOND)=27.211 E(ANGL)=14.698 | | E(DIHE)=8.556 E(IMPR)=11.637 E(VDW )=14.702 E(ELEC)=55.252 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4343.958 E(kin)=5740.616 temperature=400.973 | | Etotal =-10084.574 grad(E)=31.607 E(BOND)=1936.573 E(ANGL)=1644.393 | | E(DIHE)=2277.508 E(IMPR)=357.789 E(VDW )=439.110 E(ELEC)=-16785.464 | | E(HARM)=0.000 E(CDIH)=15.212 E(NCS )=0.000 E(NOE )=30.305 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.540 E(kin)=40.853 temperature=2.853 | | Etotal =117.626 grad(E)=0.264 E(BOND)=31.038 E(ANGL)=41.492 | | E(DIHE)=11.403 E(IMPR)=31.189 E(VDW )=46.846 E(ELEC)=94.931 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=4.008 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.03388 -0.00526 -0.01069 ang. mom. [amu A/ps] : 137397.82519 14221.62857 25095.24645 kin. ener. [Kcal/mol] : 0.37016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-4492.434 E(kin)=5390.162 temperature=376.494 | | Etotal =-9882.595 grad(E)=31.441 E(BOND)=1899.909 E(ANGL)=1712.005 | | E(DIHE)=2282.141 E(IMPR)=473.993 E(VDW )=449.902 E(ELEC)=-16747.912 | | E(HARM)=0.000 E(CDIH)=13.377 E(NCS )=0.000 E(NOE )=33.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5020.631 E(kin)=5405.749 temperature=377.583 | | Etotal =-10426.380 grad(E)=30.024 E(BOND)=1803.707 E(ANGL)=1579.686 | | E(DIHE)=2259.206 E(IMPR)=334.517 E(VDW )=401.081 E(ELEC)=-16850.502 | | E(HARM)=0.000 E(CDIH)=13.299 E(NCS )=0.000 E(NOE )=32.626 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4844.293 E(kin)=5432.986 temperature=379.485 | | Etotal =-10277.279 grad(E)=30.575 E(BOND)=1860.212 E(ANGL)=1584.937 | | E(DIHE)=2273.780 E(IMPR)=366.144 E(VDW )=423.697 E(ELEC)=-16827.360 | | E(HARM)=0.000 E(CDIH)=12.981 E(NCS )=0.000 E(NOE )=28.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.172 E(kin)=51.508 temperature=3.598 | | Etotal =126.534 grad(E)=0.325 E(BOND)=33.771 E(ANGL)=35.888 | | E(DIHE)=11.814 E(IMPR)=31.763 E(VDW )=19.556 E(ELEC)=53.043 | | E(HARM)=0.000 E(CDIH)=2.491 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 615162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5083.391 E(kin)=5386.507 temperature=376.239 | | Etotal =-10469.899 grad(E)=30.339 E(BOND)=1893.675 E(ANGL)=1523.277 | | E(DIHE)=2255.241 E(IMPR)=358.347 E(VDW )=372.104 E(ELEC)=-16916.873 | | E(HARM)=0.000 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=31.665 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5054.879 E(kin)=5376.533 temperature=375.542 | | Etotal =-10431.412 grad(E)=30.307 E(BOND)=1833.518 E(ANGL)=1542.602 | | E(DIHE)=2269.279 E(IMPR)=332.545 E(VDW )=415.742 E(ELEC)=-16869.409 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=31.695 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.638 E(kin)=33.167 temperature=2.317 | | Etotal =36.833 grad(E)=0.239 E(BOND)=36.871 E(ANGL)=19.117 | | E(DIHE)=8.624 E(IMPR)=9.166 E(VDW )=39.718 E(ELEC)=42.550 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=6.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4949.586 E(kin)=5404.759 temperature=377.514 | | Etotal =-10354.346 grad(E)=30.441 E(BOND)=1846.865 E(ANGL)=1563.769 | | E(DIHE)=2271.530 E(IMPR)=349.345 E(VDW )=419.720 E(ELEC)=-16848.384 | | E(HARM)=0.000 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=30.012 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.202 E(kin)=51.704 temperature=3.611 | | Etotal =120.925 grad(E)=0.315 E(BOND)=37.790 E(ANGL)=35.704 | | E(DIHE)=10.585 E(IMPR)=28.787 E(VDW )=31.556 E(ELEC)=52.479 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=5.692 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5179.008 E(kin)=5300.474 temperature=370.230 | | Etotal =-10479.482 grad(E)=30.426 E(BOND)=1875.915 E(ANGL)=1512.466 | | E(DIHE)=2290.859 E(IMPR)=331.440 E(VDW )=482.397 E(ELEC)=-17027.062 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=41.308 | | 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)=-5143.229 E(kin)=5379.073 temperature=375.720 | | Etotal =-10522.301 grad(E)=30.194 E(BOND)=1827.927 E(ANGL)=1536.218 | | E(DIHE)=2283.317 E(IMPR)=342.581 E(VDW )=444.715 E(ELEC)=-17001.732 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=31.252 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.529 E(kin)=31.518 temperature=2.201 | | Etotal =35.858 grad(E)=0.168 E(BOND)=35.447 E(ANGL)=28.224 | | E(DIHE)=9.489 E(IMPR)=11.058 E(VDW )=26.893 E(ELEC)=36.291 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=5.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5014.134 E(kin)=5396.197 temperature=376.916 | | Etotal =-10410.331 grad(E)=30.359 E(BOND)=1840.553 E(ANGL)=1554.586 | | E(DIHE)=2275.459 E(IMPR)=347.090 E(VDW )=428.051 E(ELEC)=-16899.500 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=30.425 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.984 E(kin)=47.539 temperature=3.321 | | Etotal =128.242 grad(E)=0.299 E(BOND)=38.086 E(ANGL)=35.834 | | E(DIHE)=11.644 E(IMPR)=24.564 E(VDW )=32.308 E(ELEC)=86.607 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=5.820 | | 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 616961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5248.717 E(kin)=5375.052 temperature=375.439 | | Etotal =-10623.770 grad(E)=30.086 E(BOND)=1791.738 E(ANGL)=1497.386 | | E(DIHE)=2264.096 E(IMPR)=366.265 E(VDW )=500.413 E(ELEC)=-17090.128 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=29.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5164.699 E(kin)=5378.645 temperature=375.690 | | Etotal =-10543.344 grad(E)=30.184 E(BOND)=1832.368 E(ANGL)=1528.720 | | E(DIHE)=2287.689 E(IMPR)=328.729 E(VDW )=456.004 E(ELEC)=-17026.322 | | E(HARM)=0.000 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=37.448 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.148 E(kin)=33.320 temperature=2.327 | | Etotal =59.407 grad(E)=0.164 E(BOND)=36.856 E(ANGL)=25.482 | | E(DIHE)=8.110 E(IMPR)=13.630 E(VDW )=38.687 E(ELEC)=31.309 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=4.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5051.775 E(kin)=5391.809 temperature=376.609 | | Etotal =-10443.584 grad(E)=30.315 E(BOND)=1838.506 E(ANGL)=1548.119 | | E(DIHE)=2278.516 E(IMPR)=342.500 E(VDW )=435.040 E(ELEC)=-16931.206 | | E(HARM)=0.000 E(CDIH)=12.759 E(NCS )=0.000 E(NOE )=32.181 | | 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 200 steps ----------------------- | E(kin)+E(total)=152.242 E(kin)=45.059 temperature=3.147 | | Etotal =128.585 grad(E)=0.282 E(BOND)=37.949 E(ANGL)=35.367 | | E(DIHE)=12.090 E(IMPR)=23.711 E(VDW )=36.104 E(ELEC)=94.267 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=6.392 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.00079 0.00014 0.07670 ang. mom. [amu A/ps] :-176655.39658-115919.41725 880.34348 kin. ener. [Kcal/mol] : 1.68828 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-5459.477 E(kin)=5005.582 temperature=349.632 | | Etotal =-10465.059 grad(E)=30.077 E(BOND)=1759.992 E(ANGL)=1541.335 | | E(DIHE)=2264.096 E(IMPR)=512.771 E(VDW )=500.413 E(ELEC)=-17090.128 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=29.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5847.424 E(kin)=4992.456 temperature=348.715 | | Etotal =-10839.880 grad(E)=29.584 E(BOND)=1810.685 E(ANGL)=1445.770 | | E(DIHE)=2286.293 E(IMPR)=326.525 E(VDW )=461.045 E(ELEC)=-17228.056 | | E(HARM)=0.000 E(CDIH)=18.028 E(NCS )=0.000 E(NOE )=39.830 | | 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)=-5688.406 E(kin)=5058.911 temperature=353.357 | | Etotal =-10747.317 grad(E)=29.496 E(BOND)=1777.811 E(ANGL)=1477.352 | | E(DIHE)=2277.447 E(IMPR)=357.414 E(VDW )=417.467 E(ELEC)=-17102.516 | | E(HARM)=0.000 E(CDIH)=13.854 E(NCS )=0.000 E(NOE )=33.854 | | 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 50 steps ----------------------- | E(kin)+E(total)=113.535 E(kin)=52.295 temperature=3.653 | | Etotal =107.299 grad(E)=0.320 E(BOND)=42.348 E(ANGL)=29.333 | | E(DIHE)=6.385 E(IMPR)=35.912 E(VDW )=32.877 E(ELEC)=55.144 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=5.120 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5982.240 E(kin)=4963.758 temperature=346.711 | | Etotal =-10945.998 grad(E)=29.436 E(BOND)=1835.436 E(ANGL)=1476.554 | | E(DIHE)=2248.455 E(IMPR)=328.043 E(VDW )=444.899 E(ELEC)=-17331.297 | | E(HARM)=0.000 E(CDIH)=11.926 E(NCS )=0.000 E(NOE )=39.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5916.781 E(kin)=5026.261 temperature=351.076 | | Etotal =-10943.042 grad(E)=29.167 E(BOND)=1757.545 E(ANGL)=1465.793 | | E(DIHE)=2260.595 E(IMPR)=337.287 E(VDW )=480.343 E(ELEC)=-17291.470 | | E(HARM)=0.000 E(CDIH)=13.203 E(NCS )=0.000 E(NOE )=33.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.776 E(kin)=41.964 temperature=2.931 | | Etotal =65.623 grad(E)=0.286 E(BOND)=48.887 E(ANGL)=26.865 | | E(DIHE)=13.864 E(IMPR)=12.508 E(VDW )=19.107 E(ELEC)=51.708 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=6.523 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5802.594 E(kin)=5042.586 temperature=352.217 | | Etotal =-10845.180 grad(E)=29.331 E(BOND)=1767.678 E(ANGL)=1471.572 | | E(DIHE)=2269.021 E(IMPR)=347.350 E(VDW )=448.905 E(ELEC)=-17196.993 | | E(HARM)=0.000 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=33.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.672 E(kin)=50.144 temperature=3.502 | | Etotal =132.238 grad(E)=0.345 E(BOND)=46.844 E(ANGL)=28.713 | | E(DIHE)=13.693 E(IMPR)=28.711 E(VDW )=41.368 E(ELEC)=108.550 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=5.864 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6036.431 E(kin)=5040.841 temperature=352.095 | | Etotal =-11077.272 grad(E)=28.840 E(BOND)=1750.938 E(ANGL)=1427.895 | | E(DIHE)=2251.570 E(IMPR)=312.307 E(VDW )=521.116 E(ELEC)=-17378.719 | | E(HARM)=0.000 E(CDIH)=13.794 E(NCS )=0.000 E(NOE )=23.827 | | 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)=-5996.377 E(kin)=5018.814 temperature=350.556 | | Etotal =-11015.191 grad(E)=29.102 E(BOND)=1745.606 E(ANGL)=1432.271 | | E(DIHE)=2256.272 E(IMPR)=314.964 E(VDW )=500.641 E(ELEC)=-17308.348 | | E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=30.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.487 E(kin)=31.400 temperature=2.193 | | Etotal =36.153 grad(E)=0.242 E(BOND)=34.328 E(ANGL)=42.483 | | E(DIHE)=6.281 E(IMPR)=11.250 E(VDW )=38.879 E(ELEC)=31.016 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=4.136 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5867.188 E(kin)=5034.662 temperature=351.663 | | Etotal =-10901.850 grad(E)=29.255 E(BOND)=1760.321 E(ANGL)=1458.472 | | E(DIHE)=2264.771 E(IMPR)=336.555 E(VDW )=466.150 E(ELEC)=-17234.112 | | E(HARM)=0.000 E(CDIH)=13.282 E(NCS )=0.000 E(NOE )=32.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.560 E(kin)=46.157 temperature=3.224 | | Etotal =136.076 grad(E)=0.333 E(BOND)=44.317 E(ANGL)=38.658 | | E(DIHE)=13.201 E(IMPR)=28.720 E(VDW )=47.324 E(ELEC)=104.555 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=5.552 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6069.669 E(kin)=4990.331 temperature=348.567 | | Etotal =-11060.000 grad(E)=28.790 E(BOND)=1749.616 E(ANGL)=1451.184 | | E(DIHE)=2254.512 E(IMPR)=334.226 E(VDW )=505.906 E(ELEC)=-17399.823 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=33.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6067.298 E(kin)=5013.150 temperature=350.161 | | Etotal =-11080.448 grad(E)=28.992 E(BOND)=1748.693 E(ANGL)=1444.409 | | E(DIHE)=2261.610 E(IMPR)=327.422 E(VDW )=494.874 E(ELEC)=-17398.075 | | E(HARM)=0.000 E(CDIH)=12.531 E(NCS )=0.000 E(NOE )=28.088 | | 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)=23.188 E(kin)=32.553 temperature=2.274 | | Etotal =37.123 grad(E)=0.218 E(BOND)=36.496 E(ANGL)=31.085 | | E(DIHE)=5.653 E(IMPR)=10.835 E(VDW )=22.238 E(ELEC)=34.631 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=2.960 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5917.216 E(kin)=5029.284 temperature=351.288 | | Etotal =-10946.500 grad(E)=29.189 E(BOND)=1757.414 E(ANGL)=1454.956 | | E(DIHE)=2263.981 E(IMPR)=334.272 E(VDW )=473.331 E(ELEC)=-17275.102 | | E(HARM)=0.000 E(CDIH)=13.094 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.265 E(kin)=44.154 temperature=3.084 | | Etotal =142.172 grad(E)=0.328 E(BOND)=42.794 E(ANGL)=37.410 | | E(DIHE)=11.856 E(IMPR)=25.761 E(VDW )=44.249 E(ELEC)=116.359 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 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] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : -0.02979 0.00331 -0.02759 ang. mom. [amu A/ps] : -64628.21078 -72860.18356 -89154.72972 kin. ener. [Kcal/mol] : 0.47620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-6207.897 E(kin)=4702.092 temperature=328.434 | | Etotal =-10909.989 grad(E)=28.890 E(BOND)=1718.980 E(ANGL)=1498.142 | | E(DIHE)=2254.512 E(IMPR)=467.916 E(VDW )=505.906 E(ELEC)=-17399.823 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=33.159 | | 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 621521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6676.953 E(kin)=4673.455 temperature=326.433 | | Etotal =-11350.408 grad(E)=27.477 E(BOND)=1619.007 E(ANGL)=1326.235 | | E(DIHE)=2274.645 E(IMPR)=294.889 E(VDW )=456.261 E(ELEC)=-17373.605 | | E(HARM)=0.000 E(CDIH)=15.125 E(NCS )=0.000 E(NOE )=37.035 | | 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)=-6553.923 E(kin)=4708.592 temperature=328.888 | | Etotal =-11262.516 grad(E)=28.141 E(BOND)=1661.611 E(ANGL)=1395.853 | | E(DIHE)=2268.198 E(IMPR)=335.116 E(VDW )=414.350 E(ELEC)=-17384.561 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=32.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.979 E(kin)=62.209 temperature=4.345 | | Etotal =118.124 grad(E)=0.397 E(BOND)=42.492 E(ANGL)=47.602 | | E(DIHE)=11.148 E(IMPR)=35.545 E(VDW )=46.902 E(ELEC)=30.782 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=3.132 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6695.086 E(kin)=4647.538 temperature=324.623 | | Etotal =-11342.625 grad(E)=27.730 E(BOND)=1682.139 E(ANGL)=1387.024 | | E(DIHE)=2251.117 E(IMPR)=334.837 E(VDW )=566.396 E(ELEC)=-17611.620 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=34.557 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6679.400 E(kin)=4655.275 temperature=325.164 | | Etotal =-11334.675 grad(E)=27.964 E(BOND)=1643.564 E(ANGL)=1384.378 | | E(DIHE)=2264.446 E(IMPR)=323.407 E(VDW )=502.751 E(ELEC)=-17500.738 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=33.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.768 E(kin)=32.520 temperature=2.271 | | Etotal =36.582 grad(E)=0.309 E(BOND)=33.685 E(ANGL)=30.393 | | E(DIHE)=12.190 E(IMPR)=13.901 E(VDW )=46.530 E(ELEC)=86.470 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=2.047 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6616.662 E(kin)=4681.934 temperature=327.026 | | Etotal =-11298.595 grad(E)=28.053 E(BOND)=1652.588 E(ANGL)=1390.116 | | E(DIHE)=2266.322 E(IMPR)=329.261 E(VDW )=458.551 E(ELEC)=-17442.649 | | E(HARM)=0.000 E(CDIH)=14.237 E(NCS )=0.000 E(NOE )=32.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.899 E(kin)=56.342 temperature=3.935 | | Etotal =94.592 grad(E)=0.367 E(BOND)=39.390 E(ANGL)=40.345 | | E(DIHE)=11.830 E(IMPR)=27.616 E(VDW )=64.312 E(ELEC)=87.101 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=2.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6696.428 E(kin)=4660.497 temperature=325.528 | | Etotal =-11356.925 grad(E)=27.826 E(BOND)=1626.665 E(ANGL)=1374.454 | | E(DIHE)=2252.024 E(IMPR)=324.490 E(VDW )=647.194 E(ELEC)=-17637.434 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=42.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6688.237 E(kin)=4653.752 temperature=325.057 | | Etotal =-11341.989 grad(E)=27.916 E(BOND)=1644.108 E(ANGL)=1392.439 | | E(DIHE)=2252.160 E(IMPR)=315.686 E(VDW )=591.081 E(ELEC)=-17584.876 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=34.839 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.456 E(kin)=27.666 temperature=1.932 | | Etotal =29.814 grad(E)=0.250 E(BOND)=43.129 E(ANGL)=22.882 | | E(DIHE)=3.052 E(IMPR)=7.005 E(VDW )=26.722 E(ELEC)=43.209 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=4.091 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6640.520 E(kin)=4672.540 temperature=326.369 | | Etotal =-11313.060 grad(E)=28.007 E(BOND)=1649.761 E(ANGL)=1390.890 | | E(DIHE)=2261.601 E(IMPR)=324.736 E(VDW )=502.727 E(ELEC)=-17490.058 | | E(HARM)=0.000 E(CDIH)=13.683 E(NCS )=0.000 E(NOE )=33.599 | | 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 150 steps ----------------------- | E(kin)+E(total)=109.205 E(kin)=50.477 temperature=3.526 | | Etotal =81.730 grad(E)=0.339 E(BOND)=40.870 E(ANGL)=35.509 | | E(DIHE)=11.873 E(IMPR)=23.785 E(VDW )=83.058 E(ELEC)=100.872 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6805.472 E(kin)=4699.834 temperature=328.276 | | Etotal =-11505.305 grad(E)=27.637 E(BOND)=1628.447 E(ANGL)=1366.552 | | E(DIHE)=2258.264 E(IMPR)=310.977 E(VDW )=661.894 E(ELEC)=-17769.229 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=28.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6740.939 E(kin)=4668.075 temperature=326.058 | | Etotal =-11409.014 grad(E)=27.828 E(BOND)=1647.400 E(ANGL)=1371.068 | | E(DIHE)=2261.772 E(IMPR)=317.776 E(VDW )=639.604 E(ELEC)=-17689.743 | | E(HARM)=0.000 E(CDIH)=13.709 E(NCS )=0.000 E(NOE )=29.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.703 E(kin)=25.442 temperature=1.777 | | Etotal =52.071 grad(E)=0.207 E(BOND)=37.370 E(ANGL)=18.950 | | E(DIHE)=9.274 E(IMPR)=14.104 E(VDW )=13.034 E(ELEC)=57.658 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=5.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6665.625 E(kin)=4671.423 temperature=326.292 | | Etotal =-11337.048 grad(E)=27.962 E(BOND)=1649.171 E(ANGL)=1385.934 | | E(DIHE)=2261.644 E(IMPR)=322.996 E(VDW )=536.947 E(ELEC)=-17539.979 | | E(HARM)=0.000 E(CDIH)=13.690 E(NCS )=0.000 E(NOE )=32.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.159 E(kin)=45.569 temperature=3.183 | | Etotal =86.105 grad(E)=0.320 E(BOND)=40.037 E(ANGL)=33.303 | | E(DIHE)=11.280 E(IMPR)=21.980 E(VDW )=93.431 E(ELEC)=126.249 | | E(HARM)=0.000 E(CDIH)=3.517 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : -0.01210 -0.00998 -0.03517 ang. mom. [amu A/ps] : 113236.88502 7075.98153 165244.23417 kin. ener. [Kcal/mol] : 0.42564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-7117.358 E(kin)=4248.614 temperature=296.759 | | Etotal =-11365.973 grad(E)=27.904 E(BOND)=1601.032 E(ANGL)=1411.732 | | E(DIHE)=2258.264 E(IMPR)=432.544 E(VDW )=661.894 E(ELEC)=-17769.229 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=28.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7443.947 E(kin)=4288.214 temperature=299.525 | | Etotal =-11732.161 grad(E)=26.867 E(BOND)=1557.843 E(ANGL)=1284.294 | | E(DIHE)=2247.796 E(IMPR)=286.891 E(VDW )=635.325 E(ELEC)=-17792.159 | | E(HARM)=0.000 E(CDIH)=10.775 E(NCS )=0.000 E(NOE )=37.072 | | 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)=-7310.455 E(kin)=4334.874 temperature=302.784 | | Etotal =-11645.329 grad(E)=27.040 E(BOND)=1570.396 E(ANGL)=1304.336 | | E(DIHE)=2255.396 E(IMPR)=311.153 E(VDW )=626.562 E(ELEC)=-17764.274 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=38.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.799 E(kin)=37.655 temperature=2.630 | | Etotal =99.104 grad(E)=0.292 E(BOND)=30.202 E(ANGL)=35.890 | | E(DIHE)=8.950 E(IMPR)=30.156 E(VDW )=17.313 E(ELEC)=24.818 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=6.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7564.735 E(kin)=4325.509 temperature=302.130 | | Etotal =-11890.244 grad(E)=26.600 E(BOND)=1528.826 E(ANGL)=1284.621 | | E(DIHE)=2252.350 E(IMPR)=276.287 E(VDW )=566.437 E(ELEC)=-17853.235 | | E(HARM)=0.000 E(CDIH)=15.535 E(NCS )=0.000 E(NOE )=38.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7504.344 E(kin)=4311.072 temperature=301.122 | | Etotal =-11815.416 grad(E)=26.760 E(BOND)=1546.004 E(ANGL)=1280.717 | | E(DIHE)=2255.635 E(IMPR)=291.877 E(VDW )=644.891 E(ELEC)=-17883.447 | | E(HARM)=0.000 E(CDIH)=12.246 E(NCS )=0.000 E(NOE )=36.661 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.535 E(kin)=36.192 temperature=2.528 | | Etotal =48.368 grad(E)=0.223 E(BOND)=27.643 E(ANGL)=22.521 | | E(DIHE)=5.768 E(IMPR)=12.059 E(VDW )=29.540 E(ELEC)=31.508 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=2.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7407.399 E(kin)=4322.973 temperature=301.953 | | Etotal =-11730.372 grad(E)=26.900 E(BOND)=1558.200 E(ANGL)=1292.527 | | E(DIHE)=2255.515 E(IMPR)=301.515 E(VDW )=635.726 E(ELEC)=-17823.861 | | E(HARM)=0.000 E(CDIH)=12.187 E(NCS )=0.000 E(NOE )=37.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.856 E(kin)=38.801 temperature=2.710 | | Etotal =115.382 grad(E)=0.295 E(BOND)=31.415 E(ANGL)=32.204 | | E(DIHE)=7.530 E(IMPR)=24.906 E(VDW )=25.888 E(ELEC)=65.992 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=4.902 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7567.323 E(kin)=4294.568 temperature=299.969 | | Etotal =-11861.891 grad(E)=26.743 E(BOND)=1517.863 E(ANGL)=1280.658 | | E(DIHE)=2262.738 E(IMPR)=294.389 E(VDW )=651.125 E(ELEC)=-17912.859 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=32.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7585.148 E(kin)=4294.318 temperature=299.951 | | Etotal =-11879.466 grad(E)=26.718 E(BOND)=1537.638 E(ANGL)=1268.974 | | E(DIHE)=2261.842 E(IMPR)=294.440 E(VDW )=608.006 E(ELEC)=-17896.686 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=32.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.623 E(kin)=25.984 temperature=1.815 | | Etotal =26.038 grad(E)=0.140 E(BOND)=25.612 E(ANGL)=23.437 | | E(DIHE)=5.218 E(IMPR)=15.096 E(VDW )=21.730 E(ELEC)=40.476 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=4.030 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7466.649 E(kin)=4313.421 temperature=301.286 | | Etotal =-11780.070 grad(E)=26.839 E(BOND)=1551.346 E(ANGL)=1284.676 | | E(DIHE)=2257.624 E(IMPR)=299.157 E(VDW )=626.486 E(ELEC)=-17848.136 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=36.193 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.735 E(kin)=37.566 temperature=2.624 | | Etotal =118.495 grad(E)=0.268 E(BOND)=31.154 E(ANGL)=31.587 | | E(DIHE)=7.468 E(IMPR)=22.374 E(VDW )=27.838 E(ELEC)=68.029 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=5.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7661.317 E(kin)=4320.180 temperature=301.758 | | Etotal =-11981.496 grad(E)=26.570 E(BOND)=1511.564 E(ANGL)=1271.558 | | E(DIHE)=2251.175 E(IMPR)=303.325 E(VDW )=577.770 E(ELEC)=-17946.197 | | E(HARM)=0.000 E(CDIH)=12.598 E(NCS )=0.000 E(NOE )=36.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7599.348 E(kin)=4307.727 temperature=300.888 | | Etotal =-11907.076 grad(E)=26.679 E(BOND)=1543.148 E(ANGL)=1271.355 | | E(DIHE)=2256.218 E(IMPR)=291.425 E(VDW )=626.759 E(ELEC)=-17938.923 | | E(HARM)=0.000 E(CDIH)=12.400 E(NCS )=0.000 E(NOE )=30.542 | | 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)=22.073 E(kin)=30.262 temperature=2.114 | | Etotal =40.553 grad(E)=0.191 E(BOND)=26.123 E(ANGL)=18.306 | | E(DIHE)=5.958 E(IMPR)=10.988 E(VDW )=20.678 E(ELEC)=28.027 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=5.583 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7499.824 E(kin)=4311.998 temperature=301.186 | | Etotal =-11811.822 grad(E)=26.799 E(BOND)=1549.297 E(ANGL)=1281.346 | | E(DIHE)=2257.273 E(IMPR)=297.224 E(VDW )=626.554 E(ELEC)=-17870.832 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=34.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.986 E(kin)=35.964 temperature=2.512 | | Etotal =118.179 grad(E)=0.261 E(BOND)=30.185 E(ANGL)=29.417 | | E(DIHE)=7.147 E(IMPR)=20.417 E(VDW )=26.232 E(ELEC)=72.200 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=5.815 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : -0.05460 -0.03662 0.03701 ang. mom. [amu A/ps] : 238184.04583 -6951.00706 224761.15054 kin. ener. [Kcal/mol] : 1.63351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-7864.215 E(kin)=4001.407 temperature=279.492 | | Etotal =-11865.622 grad(E)=26.940 E(BOND)=1486.139 E(ANGL)=1314.353 | | E(DIHE)=2251.175 E(IMPR)=401.830 E(VDW )=577.770 E(ELEC)=-17946.197 | | E(HARM)=0.000 E(CDIH)=12.598 E(NCS )=0.000 E(NOE )=36.710 | | 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 631465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8417.502 E(kin)=3948.956 temperature=275.828 | | Etotal =-12366.458 grad(E)=25.768 E(BOND)=1444.998 E(ANGL)=1156.955 | | E(DIHE)=2253.656 E(IMPR)=286.169 E(VDW )=658.988 E(ELEC)=-18221.183 | | E(HARM)=0.000 E(CDIH)=12.042 E(NCS )=0.000 E(NOE )=41.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8190.176 E(kin)=4003.597 temperature=279.645 | | Etotal =-12193.773 grad(E)=26.226 E(BOND)=1488.589 E(ANGL)=1196.873 | | E(DIHE)=2263.108 E(IMPR)=293.227 E(VDW )=581.941 E(ELEC)=-18068.263 | | E(HARM)=0.000 E(CDIH)=14.589 E(NCS )=0.000 E(NOE )=36.164 | | 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 50 steps ----------------------- | E(kin)+E(total)=164.448 E(kin)=32.201 temperature=2.249 | | Etotal =144.465 grad(E)=0.321 E(BOND)=40.400 E(ANGL)=36.221 | | E(DIHE)=6.826 E(IMPR)=23.798 E(VDW )=28.818 E(ELEC)=84.341 | | E(HARM)=0.000 E(CDIH)=2.403 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 | ------------------------------------------------------------------------------- NBONDS: found 632281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8544.752 E(kin)=3990.313 temperature=278.717 | | Etotal =-12535.065 grad(E)=25.387 E(BOND)=1435.160 E(ANGL)=1176.922 | | E(DIHE)=2240.427 E(IMPR)=278.309 E(VDW )=728.754 E(ELEC)=-18442.458 | | E(HARM)=0.000 E(CDIH)=16.858 E(NCS )=0.000 E(NOE )=30.963 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8437.289 E(kin)=3953.188 temperature=276.124 | | Etotal =-12390.477 grad(E)=25.819 E(BOND)=1469.336 E(ANGL)=1171.953 | | E(DIHE)=2255.293 E(IMPR)=274.949 E(VDW )=688.881 E(ELEC)=-18300.906 | | E(HARM)=0.000 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=36.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.734 E(kin)=29.416 temperature=2.055 | | Etotal =67.866 grad(E)=0.173 E(BOND)=27.440 E(ANGL)=19.673 | | E(DIHE)=6.040 E(IMPR)=6.505 E(VDW )=44.994 E(ELEC)=94.332 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=3.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8313.732 E(kin)=3978.393 temperature=277.884 | | Etotal =-12292.125 grad(E)=26.022 E(BOND)=1478.962 E(ANGL)=1184.413 | | E(DIHE)=2259.200 E(IMPR)=284.088 E(VDW )=635.411 E(ELEC)=-18184.584 | | E(HARM)=0.000 E(CDIH)=13.809 E(NCS )=0.000 E(NOE )=36.576 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.276 E(kin)=39.829 temperature=2.782 | | Etotal =149.704 grad(E)=0.329 E(BOND)=35.850 E(ANGL)=31.698 | | E(DIHE)=7.537 E(IMPR)=19.694 E(VDW )=65.472 E(ELEC)=146.753 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=3.549 | | 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 633775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8533.939 E(kin)=3920.765 temperature=273.859 | | Etotal =-12454.705 grad(E)=26.048 E(BOND)=1479.561 E(ANGL)=1183.299 | | E(DIHE)=2266.496 E(IMPR)=259.639 E(VDW )=825.328 E(ELEC)=-18519.655 | | E(HARM)=0.000 E(CDIH)=15.446 E(NCS )=0.000 E(NOE )=35.182 | | 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)=-8559.931 E(kin)=3935.135 temperature=274.863 | | Etotal =-12495.066 grad(E)=25.664 E(BOND)=1462.583 E(ANGL)=1164.215 | | E(DIHE)=2253.695 E(IMPR)=264.061 E(VDW )=790.364 E(ELEC)=-18473.741 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=32.032 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.634 E(kin)=22.827 temperature=1.594 | | Etotal =26.750 grad(E)=0.210 E(BOND)=28.497 E(ANGL)=24.433 | | E(DIHE)=6.717 E(IMPR)=11.311 E(VDW )=19.155 E(ELEC)=28.501 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=4.547 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8395.799 E(kin)=3963.973 temperature=276.877 | | Etotal =-12359.772 grad(E)=25.903 E(BOND)=1473.502 E(ANGL)=1177.680 | | E(DIHE)=2257.365 E(IMPR)=277.412 E(VDW )=687.062 E(ELEC)=-18280.970 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=35.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.161 E(kin)=40.584 temperature=2.835 | | Etotal =155.986 grad(E)=0.340 E(BOND)=34.455 E(ANGL)=30.976 | | E(DIHE)=7.723 E(IMPR)=19.757 E(VDW )=91.190 E(ELEC)=182.233 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=4.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8572.032 E(kin)=3920.965 temperature=273.873 | | Etotal =-12492.997 grad(E)=25.617 E(BOND)=1480.985 E(ANGL)=1163.147 | | E(DIHE)=2265.306 E(IMPR)=275.739 E(VDW )=761.740 E(ELEC)=-18498.792 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=48.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8584.940 E(kin)=3941.039 temperature=275.275 | | Etotal =-12525.979 grad(E)=25.668 E(BOND)=1461.027 E(ANGL)=1137.220 | | E(DIHE)=2264.302 E(IMPR)=278.736 E(VDW )=773.180 E(ELEC)=-18496.162 | | E(HARM)=0.000 E(CDIH)=11.387 E(NCS )=0.000 E(NOE )=44.331 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.191 E(kin)=26.391 temperature=1.843 | | Etotal =25.465 grad(E)=0.231 E(BOND)=26.445 E(ANGL)=20.156 | | E(DIHE)=7.743 E(IMPR)=10.908 E(VDW )=14.229 E(ELEC)=25.711 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=4.939 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8443.084 E(kin)=3958.240 temperature=276.477 | | Etotal =-12401.324 grad(E)=25.844 E(BOND)=1470.383 E(ANGL)=1167.565 | | E(DIHE)=2259.099 E(IMPR)=277.743 E(VDW )=708.591 E(ELEC)=-18334.768 | | E(HARM)=0.000 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=37.379 | | 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)=178.725 E(kin)=38.834 temperature=2.712 | | Etotal =153.592 grad(E)=0.332 E(BOND)=33.081 E(ANGL)=33.588 | | E(DIHE)=8.291 E(IMPR)=17.968 E(VDW )=87.624 E(ELEC)=183.724 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=6.092 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.01042 0.02076 -0.03140 ang. mom. [amu A/ps] : 27161.25108 80924.25712 -30577.44764 kin. ener. [Kcal/mol] : 0.43774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-8785.727 E(kin)=3609.888 temperature=252.145 | | Etotal =-12395.615 grad(E)=26.192 E(BOND)=1457.244 E(ANGL)=1204.073 | | E(DIHE)=2265.306 E(IMPR)=355.936 E(VDW )=761.740 E(ELEC)=-18498.792 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=48.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9252.572 E(kin)=3606.957 temperature=251.940 | | Etotal =-12859.529 grad(E)=25.111 E(BOND)=1391.203 E(ANGL)=1115.965 | | E(DIHE)=2262.890 E(IMPR)=263.862 E(VDW )=779.734 E(ELEC)=-18728.822 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=47.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9047.073 E(kin)=3636.452 temperature=254.000 | | Etotal =-12683.525 grad(E)=25.432 E(BOND)=1416.001 E(ANGL)=1122.599 | | E(DIHE)=2267.252 E(IMPR)=285.727 E(VDW )=759.068 E(ELEC)=-18592.788 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=46.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.679 E(kin)=30.618 temperature=2.139 | | Etotal =126.201 grad(E)=0.294 E(BOND)=30.591 E(ANGL)=33.263 | | E(DIHE)=5.236 E(IMPR)=18.195 E(VDW )=17.410 E(ELEC)=81.763 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=7.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9428.291 E(kin)=3576.001 temperature=249.778 | | Etotal =-13004.292 grad(E)=24.866 E(BOND)=1405.284 E(ANGL)=1074.544 | | E(DIHE)=2245.043 E(IMPR)=249.775 E(VDW )=817.218 E(ELEC)=-18850.013 | | E(HARM)=0.000 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=41.660 | | 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)=-9338.551 E(kin)=3599.753 temperature=251.437 | | Etotal =-12938.304 grad(E)=24.940 E(BOND)=1388.513 E(ANGL)=1080.070 | | E(DIHE)=2250.770 E(IMPR)=256.867 E(VDW )=802.420 E(ELEC)=-18766.195 | | E(HARM)=0.000 E(CDIH)=11.248 E(NCS )=0.000 E(NOE )=38.002 | | 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)=49.622 E(kin)=19.915 temperature=1.391 | | Etotal =54.123 grad(E)=0.158 E(BOND)=24.301 E(ANGL)=15.543 | | E(DIHE)=6.543 E(IMPR)=11.267 E(VDW )=35.013 E(ELEC)=65.140 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=4.176 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9192.812 E(kin)=3618.102 temperature=252.719 | | Etotal =-12810.915 grad(E)=25.186 E(BOND)=1402.257 E(ANGL)=1101.335 | | E(DIHE)=2259.011 E(IMPR)=271.297 E(VDW )=780.744 E(ELEC)=-18679.491 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=42.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.976 E(kin)=31.682 temperature=2.213 | | Etotal =160.175 grad(E)=0.341 E(BOND)=30.855 E(ANGL)=33.559 | | E(DIHE)=10.151 E(IMPR)=20.910 E(VDW )=35.133 E(ELEC)=113.937 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=7.193 | | 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 637179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9426.525 E(kin)=3587.908 temperature=250.610 | | Etotal =-13014.433 grad(E)=24.552 E(BOND)=1378.830 E(ANGL)=1053.718 | | E(DIHE)=2250.183 E(IMPR)=247.993 E(VDW )=814.055 E(ELEC)=-18816.456 | | E(HARM)=0.000 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=48.205 | | 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)=-9445.530 E(kin)=3578.836 temperature=249.976 | | Etotal =-13024.366 grad(E)=24.718 E(BOND)=1379.486 E(ANGL)=1070.711 | | E(DIHE)=2250.969 E(IMPR)=253.115 E(VDW )=831.383 E(ELEC)=-18860.909 | | E(HARM)=0.000 E(CDIH)=13.215 E(NCS )=0.000 E(NOE )=37.665 | | 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)=20.853 E(kin)=22.449 temperature=1.568 | | Etotal =29.465 grad(E)=0.172 E(BOND)=17.821 E(ANGL)=13.668 | | E(DIHE)=2.241 E(IMPR)=9.904 E(VDW )=36.317 E(ELEC)=34.425 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=4.214 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9277.052 E(kin)=3605.014 temperature=251.804 | | Etotal =-12882.065 grad(E)=25.030 E(BOND)=1394.667 E(ANGL)=1091.127 | | E(DIHE)=2256.330 E(IMPR)=265.236 E(VDW )=797.624 E(ELEC)=-18739.964 | | E(HARM)=0.000 E(CDIH)=12.348 E(NCS )=0.000 E(NOE )=40.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.293 E(kin)=34.348 temperature=2.399 | | Etotal =165.886 grad(E)=0.369 E(BOND)=29.254 E(ANGL)=31.960 | | E(DIHE)=9.205 E(IMPR)=19.941 E(VDW )=42.806 E(ELEC)=127.919 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=6.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9413.874 E(kin)=3605.914 temperature=251.867 | | Etotal =-13019.787 grad(E)=24.581 E(BOND)=1370.733 E(ANGL)=1077.749 | | E(DIHE)=2247.738 E(IMPR)=255.283 E(VDW )=710.998 E(ELEC)=-18718.048 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=27.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9416.875 E(kin)=3578.247 temperature=249.935 | | Etotal =-12995.121 grad(E)=24.769 E(BOND)=1380.515 E(ANGL)=1066.365 | | E(DIHE)=2257.041 E(IMPR)=252.607 E(VDW )=756.053 E(ELEC)=-18758.902 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=38.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.606 E(kin)=21.758 temperature=1.520 | | Etotal =21.661 grad(E)=0.197 E(BOND)=21.725 E(ANGL)=19.790 | | E(DIHE)=5.221 E(IMPR)=10.344 E(VDW )=32.130 E(ELEC)=32.733 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=7.169 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9312.007 E(kin)=3598.322 temperature=251.337 | | Etotal =-12910.329 grad(E)=24.965 E(BOND)=1391.129 E(ANGL)=1084.936 | | E(DIHE)=2256.508 E(IMPR)=262.079 E(VDW )=787.231 E(ELEC)=-18744.698 | | E(HARM)=0.000 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.975 E(kin)=33.727 temperature=2.356 | | Etotal =152.160 grad(E)=0.353 E(BOND)=28.238 E(ANGL)=31.289 | | E(DIHE)=8.394 E(IMPR)=18.838 E(VDW )=44.231 E(ELEC)=112.284 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=6.875 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.01946 -0.02657 0.01292 ang. mom. [amu A/ps] : 5393.87745 -81830.63929 -1167.07710 kin. ener. [Kcal/mol] : 0.35921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-9735.023 E(kin)=3188.053 temperature=222.680 | | Etotal =-12923.077 grad(E)=25.280 E(BOND)=1350.655 E(ANGL)=1117.720 | | E(DIHE)=2247.738 E(IMPR)=332.100 E(VDW )=710.998 E(ELEC)=-18718.048 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=27.937 | | 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 638873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10087.686 E(kin)=3277.741 temperature=228.945 | | Etotal =-13365.427 grad(E)=24.246 E(BOND)=1296.459 E(ANGL)=990.497 | | E(DIHE)=2267.309 E(IMPR)=259.573 E(VDW )=753.234 E(ELEC)=-18987.783 | | E(HARM)=0.000 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=41.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9946.475 E(kin)=3266.112 temperature=228.133 | | Etotal =-13212.587 grad(E)=24.516 E(BOND)=1332.667 E(ANGL)=1029.029 | | E(DIHE)=2262.835 E(IMPR)=263.030 E(VDW )=728.575 E(ELEC)=-18874.924 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=33.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.095 E(kin)=32.043 temperature=2.238 | | Etotal =107.205 grad(E)=0.313 E(BOND)=33.477 E(ANGL)=25.608 | | E(DIHE)=6.812 E(IMPR)=15.254 E(VDW )=17.732 E(ELEC)=80.231 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=3.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10168.344 E(kin)=3210.339 temperature=224.237 | | Etotal =-13378.682 grad(E)=24.087 E(BOND)=1293.941 E(ANGL)=1029.333 | | E(DIHE)=2253.257 E(IMPR)=246.648 E(VDW )=898.350 E(ELEC)=-19152.487 | | E(HARM)=0.000 E(CDIH)=11.742 E(NCS )=0.000 E(NOE )=40.534 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10160.156 E(kin)=3229.433 temperature=225.571 | | Etotal =-13389.590 grad(E)=24.072 E(BOND)=1311.201 E(ANGL)=995.281 | | E(DIHE)=2265.144 E(IMPR)=250.780 E(VDW )=841.680 E(ELEC)=-19106.192 | | E(HARM)=0.000 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=38.461 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.435 E(kin)=23.431 temperature=1.637 | | Etotal =22.400 grad(E)=0.136 E(BOND)=16.468 E(ANGL)=19.303 | | E(DIHE)=4.206 E(IMPR)=11.183 E(VDW )=56.597 E(ELEC)=60.109 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=4.690 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10053.316 E(kin)=3247.773 temperature=226.852 | | Etotal =-13301.088 grad(E)=24.294 E(BOND)=1321.934 E(ANGL)=1012.155 | | E(DIHE)=2263.989 E(IMPR)=256.905 E(VDW )=785.128 E(ELEC)=-18990.558 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=35.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.612 E(kin)=33.529 temperature=2.342 | | Etotal =117.600 grad(E)=0.328 E(BOND)=28.481 E(ANGL)=28.265 | | E(DIHE)=5.777 E(IMPR)=14.710 E(VDW )=70.406 E(ELEC)=135.633 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=5.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10223.488 E(kin)=3248.275 temperature=226.887 | | Etotal =-13471.763 grad(E)=23.767 E(BOND)=1302.546 E(ANGL)=991.945 | | E(DIHE)=2256.328 E(IMPR)=259.122 E(VDW )=928.801 E(ELEC)=-19257.950 | | E(HARM)=0.000 E(CDIH)=12.981 E(NCS )=0.000 E(NOE )=34.464 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10188.581 E(kin)=3228.798 temperature=225.526 | | Etotal =-13417.380 grad(E)=24.010 E(BOND)=1317.342 E(ANGL)=998.267 | | E(DIHE)=2259.900 E(IMPR)=250.841 E(VDW )=929.478 E(ELEC)=-19219.080 | | E(HARM)=0.000 E(CDIH)=10.414 E(NCS )=0.000 E(NOE )=35.458 | | 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)=29.142 E(kin)=22.586 temperature=1.578 | | Etotal =37.139 grad(E)=0.196 E(BOND)=20.218 E(ANGL)=19.878 | | E(DIHE)=5.932 E(IMPR)=8.675 E(VDW )=16.737 E(ELEC)=44.363 | | E(HARM)=0.000 E(CDIH)=1.649 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 150 steps ----------------------------- | E(kin)+E(total)=-10098.404 E(kin)=3241.448 temperature=226.410 | | Etotal =-13339.852 grad(E)=24.199 E(BOND)=1320.403 E(ANGL)=1007.526 | | E(DIHE)=2262.626 E(IMPR)=254.884 E(VDW )=833.244 E(ELEC)=-19066.732 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=35.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.579 E(kin)=31.615 temperature=2.208 | | Etotal =112.627 grad(E)=0.320 E(BOND)=26.109 E(ANGL)=26.593 | | E(DIHE)=6.140 E(IMPR)=13.324 E(VDW )=89.602 E(ELEC)=156.605 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=4.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10297.258 E(kin)=3223.578 temperature=225.162 | | Etotal =-13520.835 grad(E)=23.681 E(BOND)=1311.187 E(ANGL)=979.039 | | E(DIHE)=2258.264 E(IMPR)=253.045 E(VDW )=850.373 E(ELEC)=-19228.066 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=43.150 | | 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)=-10250.193 E(kin)=3229.698 temperature=225.589 | | Etotal =-13479.892 grad(E)=23.905 E(BOND)=1307.823 E(ANGL)=1002.732 | | E(DIHE)=2257.646 E(IMPR)=246.046 E(VDW )=896.417 E(ELEC)=-19240.508 | | E(HARM)=0.000 E(CDIH)=12.480 E(NCS )=0.000 E(NOE )=37.472 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.137 E(kin)=22.187 temperature=1.550 | | Etotal =32.230 grad(E)=0.171 E(BOND)=28.817 E(ANGL)=16.711 | | E(DIHE)=3.486 E(IMPR)=10.324 E(VDW )=40.255 E(ELEC)=20.783 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10136.352 E(kin)=3238.510 temperature=226.205 | | Etotal =-13374.862 grad(E)=24.126 E(BOND)=1317.258 E(ANGL)=1006.327 | | E(DIHE)=2261.381 E(IMPR)=252.674 E(VDW )=849.038 E(ELEC)=-19110.176 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=36.171 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.479 E(kin)=29.977 temperature=2.094 | | Etotal =115.976 grad(E)=0.317 E(BOND)=27.360 E(ANGL)=24.587 | | E(DIHE)=5.997 E(IMPR)=13.207 E(VDW )=84.704 E(ELEC)=155.448 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=4.779 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.01607 0.03333 0.01550 ang. mom. [amu A/ps] : 214138.42393-165393.51906 114156.53960 kin. ener. [Kcal/mol] : 0.46190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-10577.864 E(kin)=2910.617 temperature=203.302 | | Etotal =-13488.480 grad(E)=23.818 E(BOND)=1290.374 E(ANGL)=1015.982 | | E(DIHE)=2258.264 E(IMPR)=269.269 E(VDW )=850.373 E(ELEC)=-19228.066 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=43.150 | | 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 642286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11003.448 E(kin)=2877.784 temperature=201.009 | | Etotal =-13881.232 grad(E)=22.802 E(BOND)=1257.979 E(ANGL)=942.288 | | E(DIHE)=2248.304 E(IMPR)=216.528 E(VDW )=994.296 E(ELEC)=-19589.484 | | E(HARM)=0.000 E(CDIH)=12.183 E(NCS )=0.000 E(NOE )=36.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10839.078 E(kin)=2914.914 temperature=203.602 | | Etotal =-13753.992 grad(E)=23.060 E(BOND)=1256.435 E(ANGL)=946.503 | | E(DIHE)=2252.569 E(IMPR)=225.937 E(VDW )=902.313 E(ELEC)=-19391.170 | | E(HARM)=0.000 E(CDIH)=12.722 E(NCS )=0.000 E(NOE )=40.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.345 E(kin)=30.730 temperature=2.146 | | Etotal =104.373 grad(E)=0.340 E(BOND)=26.354 E(ANGL)=24.149 | | E(DIHE)=4.639 E(IMPR)=12.713 E(VDW )=56.176 E(ELEC)=113.826 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10995.019 E(kin)=2851.112 temperature=199.146 | | Etotal =-13846.131 grad(E)=22.867 E(BOND)=1275.002 E(ANGL)=923.807 | | E(DIHE)=2254.553 E(IMPR)=215.919 E(VDW )=954.257 E(ELEC)=-19518.882 | | E(HARM)=0.000 E(CDIH)=14.078 E(NCS )=0.000 E(NOE )=35.135 | | 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)=-11002.158 E(kin)=2861.980 temperature=199.905 | | Etotal =-13864.137 grad(E)=22.711 E(BOND)=1236.984 E(ANGL)=924.876 | | E(DIHE)=2251.482 E(IMPR)=226.191 E(VDW )=969.301 E(ELEC)=-19521.883 | | E(HARM)=0.000 E(CDIH)=12.593 E(NCS )=0.000 E(NOE )=36.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.872 E(kin)=16.242 temperature=1.134 | | Etotal =18.071 grad(E)=0.190 E(BOND)=17.603 E(ANGL)=16.061 | | E(DIHE)=5.258 E(IMPR)=8.499 E(VDW )=20.618 E(ELEC)=34.416 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=3.046 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10920.618 E(kin)=2888.447 temperature=201.753 | | Etotal =-13809.065 grad(E)=22.885 E(BOND)=1246.709 E(ANGL)=935.690 | | E(DIHE)=2252.025 E(IMPR)=226.064 E(VDW )=935.807 E(ELEC)=-19456.526 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=38.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.562 E(kin)=36.119 temperature=2.523 | | Etotal =92.968 grad(E)=0.326 E(BOND)=24.429 E(ANGL)=23.184 | | E(DIHE)=4.988 E(IMPR)=10.814 E(VDW )=53.966 E(ELEC)=106.498 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11035.340 E(kin)=2837.405 temperature=198.188 | | Etotal =-13872.746 grad(E)=22.640 E(BOND)=1240.770 E(ANGL)=921.089 | | E(DIHE)=2261.798 E(IMPR)=224.149 E(VDW )=936.047 E(ELEC)=-19503.119 | | E(HARM)=0.000 E(CDIH)=12.292 E(NCS )=0.000 E(NOE )=34.229 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11020.423 E(kin)=2867.373 temperature=200.281 | | Etotal =-13887.797 grad(E)=22.687 E(BOND)=1235.663 E(ANGL)=916.241 | | E(DIHE)=2257.708 E(IMPR)=222.550 E(VDW )=948.860 E(ELEC)=-19516.100 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=33.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.370 E(kin)=20.554 temperature=1.436 | | Etotal =27.098 grad(E)=0.220 E(BOND)=19.453 E(ANGL)=11.776 | | E(DIHE)=5.426 E(IMPR)=5.990 E(VDW )=17.669 E(ELEC)=14.887 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=1.400 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10953.886 E(kin)=2881.422 temperature=201.263 | | Etotal =-13835.309 grad(E)=22.819 E(BOND)=1243.027 E(ANGL)=929.207 | | E(DIHE)=2253.919 E(IMPR)=224.893 E(VDW )=940.158 E(ELEC)=-19476.384 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=36.868 | | 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 150 steps ----------------------- | E(kin)+E(total)=109.004 E(kin)=33.305 temperature=2.326 | | Etotal =85.932 grad(E)=0.309 E(BOND)=23.476 E(ANGL)=22.104 | | E(DIHE)=5.794 E(IMPR)=9.627 E(VDW )=45.645 E(ELEC)=91.781 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=3.800 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11098.437 E(kin)=2869.815 temperature=200.452 | | Etotal =-13968.252 grad(E)=22.599 E(BOND)=1243.364 E(ANGL)=899.775 | | E(DIHE)=2255.990 E(IMPR)=220.625 E(VDW )=982.943 E(ELEC)=-19619.453 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=37.520 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11059.346 E(kin)=2871.977 temperature=200.603 | | Etotal =-13931.324 grad(E)=22.630 E(BOND)=1224.668 E(ANGL)=914.445 | | E(DIHE)=2259.659 E(IMPR)=225.980 E(VDW )=937.334 E(ELEC)=-19542.836 | | E(HARM)=0.000 E(CDIH)=11.342 E(NCS )=0.000 E(NOE )=38.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.927 E(kin)=16.985 temperature=1.186 | | Etotal =36.179 grad(E)=0.141 E(BOND)=16.697 E(ANGL)=20.800 | | E(DIHE)=4.272 E(IMPR)=10.460 E(VDW )=24.987 E(ELEC)=43.719 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=3.380 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10980.251 E(kin)=2879.061 temperature=201.098 | | Etotal =-13859.312 grad(E)=22.772 E(BOND)=1238.437 E(ANGL)=925.516 | | E(DIHE)=2255.354 E(IMPR)=225.165 E(VDW )=939.452 E(ELEC)=-19492.997 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=37.172 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.074 E(kin)=30.344 temperature=2.119 | | Etotal =87.144 grad(E)=0.289 E(BOND)=23.372 E(ANGL)=22.704 | | E(DIHE)=5.993 E(IMPR)=9.853 E(VDW )=41.475 E(ELEC)=87.314 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.00161 -0.05363 0.01659 ang. mom. [amu A/ps] : -52119.70591 150036.47627 -88737.06339 kin. ener. [Kcal/mol] : 0.90510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-11424.546 E(kin)=2518.587 temperature=175.919 | | Etotal =-13943.133 grad(E)=22.668 E(BOND)=1224.594 E(ANGL)=935.171 | | E(DIHE)=2255.990 E(IMPR)=229.118 E(VDW )=982.943 E(ELEC)=-19619.453 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=37.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11821.436 E(kin)=2540.829 temperature=177.473 | | Etotal =-14362.265 grad(E)=21.305 E(BOND)=1163.241 E(ANGL)=807.457 | | E(DIHE)=2260.471 E(IMPR)=200.194 E(VDW )=1001.273 E(ELEC)=-19850.155 | | E(HARM)=0.000 E(CDIH)=15.357 E(NCS )=0.000 E(NOE )=39.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11684.810 E(kin)=2554.003 temperature=178.393 | | Etotal =-14238.813 grad(E)=21.629 E(BOND)=1173.609 E(ANGL)=842.685 | | E(DIHE)=2258.145 E(IMPR)=206.334 E(VDW )=964.407 E(ELEC)=-19732.523 | | E(HARM)=0.000 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=36.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.907 E(kin)=32.050 temperature=2.239 | | Etotal =92.962 grad(E)=0.291 E(BOND)=22.901 E(ANGL)=28.577 | | E(DIHE)=4.183 E(IMPR)=8.507 E(VDW )=26.690 E(ELEC)=68.611 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=2.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11865.467 E(kin)=2483.055 temperature=173.437 | | Etotal =-14348.522 grad(E)=21.466 E(BOND)=1177.848 E(ANGL)=847.991 | | E(DIHE)=2260.979 E(IMPR)=199.938 E(VDW )=1019.640 E(ELEC)=-19908.005 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=37.556 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11855.670 E(kin)=2509.542 temperature=175.288 | | Etotal =-14365.213 grad(E)=21.262 E(BOND)=1157.866 E(ANGL)=820.945 | | E(DIHE)=2257.904 E(IMPR)=200.722 E(VDW )=1043.493 E(ELEC)=-19893.906 | | E(HARM)=0.000 E(CDIH)=13.683 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.889 E(kin)=18.504 temperature=1.293 | | Etotal =21.487 grad(E)=0.115 E(BOND)=20.736 E(ANGL)=13.361 | | E(DIHE)=6.774 E(IMPR)=7.498 E(VDW )=21.201 E(ELEC)=34.238 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=3.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11770.240 E(kin)=2531.773 temperature=176.840 | | Etotal =-14302.013 grad(E)=21.445 E(BOND)=1165.738 E(ANGL)=831.815 | | E(DIHE)=2258.025 E(IMPR)=203.528 E(VDW )=1003.950 E(ELEC)=-19813.215 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=35.402 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.967 E(kin)=34.337 temperature=2.398 | | Etotal =92.445 grad(E)=0.288 E(BOND)=23.220 E(ANGL)=24.814 | | E(DIHE)=5.631 E(IMPR)=8.495 E(VDW )=46.309 E(ELEC)=97.216 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=3.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11897.770 E(kin)=2539.167 temperature=177.357 | | Etotal =-14436.938 grad(E)=21.133 E(BOND)=1146.197 E(ANGL)=812.418 | | E(DIHE)=2266.328 E(IMPR)=193.966 E(VDW )=1036.064 E(ELEC)=-19948.535 | | E(HARM)=0.000 E(CDIH)=11.664 E(NCS )=0.000 E(NOE )=44.962 | | 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)=-11886.367 E(kin)=2511.035 temperature=175.392 | | Etotal =-14397.402 grad(E)=21.187 E(BOND)=1158.909 E(ANGL)=814.141 | | E(DIHE)=2259.974 E(IMPR)=203.096 E(VDW )=1024.591 E(ELEC)=-19910.590 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=39.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.727 E(kin)=20.514 temperature=1.433 | | Etotal =23.486 grad(E)=0.141 E(BOND)=21.976 E(ANGL)=16.861 | | E(DIHE)=5.181 E(IMPR)=7.373 E(VDW )=8.857 E(ELEC)=22.579 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11808.949 E(kin)=2524.860 temperature=176.357 | | Etotal =-14333.809 grad(E)=21.359 E(BOND)=1163.461 E(ANGL)=825.924 | | E(DIHE)=2258.675 E(IMPR)=203.384 E(VDW )=1010.830 E(ELEC)=-19845.673 | | E(HARM)=0.000 E(CDIH)=12.914 E(NCS )=0.000 E(NOE )=36.676 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.578 E(kin)=31.966 temperature=2.233 | | Etotal =88.900 grad(E)=0.277 E(BOND)=23.039 E(ANGL)=23.973 | | E(DIHE)=5.561 E(IMPR)=8.141 E(VDW )=39.377 E(ELEC)=92.616 | | E(HARM)=0.000 E(CDIH)=2.822 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 | ------------------------------------------------------------------------------- NBONDS: found 650845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11934.993 E(kin)=2526.530 temperature=176.474 | | Etotal =-14461.524 grad(E)=20.902 E(BOND)=1154.088 E(ANGL)=811.534 | | E(DIHE)=2252.632 E(IMPR)=203.019 E(VDW )=1029.213 E(ELEC)=-19958.743 | | E(HARM)=0.000 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=33.372 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11916.335 E(kin)=2509.267 temperature=175.268 | | Etotal =-14425.602 grad(E)=21.103 E(BOND)=1158.875 E(ANGL)=814.784 | | E(DIHE)=2260.831 E(IMPR)=199.624 E(VDW )=1035.945 E(ELEC)=-19946.891 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=38.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.321 E(kin)=17.669 temperature=1.234 | | Etotal =19.208 grad(E)=0.141 E(BOND)=22.375 E(ANGL)=14.735 | | E(DIHE)=3.806 E(IMPR)=5.477 E(VDW )=14.941 E(ELEC)=15.408 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=3.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11835.795 E(kin)=2520.962 temperature=176.085 | | Etotal =-14356.757 grad(E)=21.295 E(BOND)=1162.315 E(ANGL)=823.139 | | E(DIHE)=2259.214 E(IMPR)=202.444 E(VDW )=1017.109 E(ELEC)=-19870.978 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=37.089 | | 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)=108.097 E(kin)=29.833 temperature=2.084 | | Etotal =87.175 grad(E)=0.273 E(BOND)=22.961 E(ANGL)=22.551 | | E(DIHE)=5.262 E(IMPR)=7.737 E(VDW )=36.565 E(ELEC)=91.726 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=3.900 | | 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] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : -0.01088 0.01776 -0.00177 ang. mom. [amu A/ps] : -52739.97074 78763.13354 -35966.29007 kin. ener. [Kcal/mol] : 0.12537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-12278.421 E(kin)=2153.769 temperature=150.437 | | Etotal =-14432.190 grad(E)=21.044 E(BOND)=1144.808 E(ANGL)=843.462 | | E(DIHE)=2252.632 E(IMPR)=209.705 E(VDW )=1029.213 E(ELEC)=-19958.743 | | E(HARM)=0.000 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=33.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12694.260 E(kin)=2165.793 temperature=151.277 | | Etotal =-14860.053 grad(E)=19.716 E(BOND)=1076.930 E(ANGL)=732.583 | | E(DIHE)=2258.866 E(IMPR)=173.885 E(VDW )=1063.310 E(ELEC)=-20214.321 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=37.969 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12514.906 E(kin)=2198.441 temperature=153.558 | | Etotal =-14713.347 grad(E)=20.149 E(BOND)=1096.102 E(ANGL)=759.027 | | E(DIHE)=2256.026 E(IMPR)=186.630 E(VDW )=1052.966 E(ELEC)=-20113.585 | | E(HARM)=0.000 E(CDIH)=12.649 E(NCS )=0.000 E(NOE )=36.837 | | 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 50 steps ----------------------- | E(kin)+E(total)=125.629 E(kin)=24.625 temperature=1.720 | | Etotal =114.204 grad(E)=0.322 E(BOND)=19.444 E(ANGL)=29.976 | | E(DIHE)=4.096 E(IMPR)=12.698 E(VDW )=33.455 E(ELEC)=101.563 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=1.293 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12714.462 E(kin)=2146.758 temperature=149.948 | | Etotal =-14861.220 grad(E)=19.727 E(BOND)=1102.468 E(ANGL)=728.457 | | E(DIHE)=2252.537 E(IMPR)=178.616 E(VDW )=1104.914 E(ELEC)=-20276.803 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=37.491 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12698.392 E(kin)=2149.509 temperature=150.140 | | Etotal =-14847.902 grad(E)=19.727 E(BOND)=1078.207 E(ANGL)=737.161 | | E(DIHE)=2253.762 E(IMPR)=181.400 E(VDW )=1098.379 E(ELEC)=-20245.120 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=37.356 | | 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)=10.766 E(kin)=16.853 temperature=1.177 | | Etotal =19.429 grad(E)=0.151 E(BOND)=15.744 E(ANGL)=14.336 | | E(DIHE)=2.236 E(IMPR)=8.864 E(VDW )=18.466 E(ELEC)=20.915 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=2.498 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12606.649 E(kin)=2173.975 temperature=151.849 | | Etotal =-14780.624 grad(E)=19.938 E(BOND)=1087.155 E(ANGL)=748.094 | | E(DIHE)=2254.894 E(IMPR)=184.015 E(VDW )=1075.673 E(ELEC)=-20179.352 | | E(HARM)=0.000 E(CDIH)=11.801 E(NCS )=0.000 E(NOE )=37.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.930 E(kin)=32.308 temperature=2.257 | | Etotal =106.001 grad(E)=0.328 E(BOND)=19.825 E(ANGL)=25.914 | | E(DIHE)=3.488 E(IMPR)=11.258 E(VDW )=35.294 E(ELEC)=98.497 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=2.006 | | 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 654507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12756.753 E(kin)=2155.127 temperature=150.532 | | Etotal =-14911.880 grad(E)=19.637 E(BOND)=1075.166 E(ANGL)=703.759 | | E(DIHE)=2250.300 E(IMPR)=179.690 E(VDW )=1120.968 E(ELEC)=-20300.618 | | E(HARM)=0.000 E(CDIH)=15.352 E(NCS )=0.000 E(NOE )=43.503 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12740.508 E(kin)=2152.793 temperature=150.369 | | Etotal =-14893.301 grad(E)=19.621 E(BOND)=1072.982 E(ANGL)=732.165 | | E(DIHE)=2250.001 E(IMPR)=178.861 E(VDW )=1121.837 E(ELEC)=-20296.253 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=35.732 | | 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)=9.972 E(kin)=13.047 temperature=0.911 | | Etotal =14.176 grad(E)=0.141 E(BOND)=14.153 E(ANGL)=16.784 | | E(DIHE)=4.528 E(IMPR)=7.138 E(VDW )=7.978 E(ELEC)=19.001 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=3.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12651.269 E(kin)=2166.915 temperature=151.356 | | Etotal =-14818.183 grad(E)=19.832 E(BOND)=1082.430 E(ANGL)=742.784 | | E(DIHE)=2253.263 E(IMPR)=182.297 E(VDW )=1091.061 E(ELEC)=-20218.319 | | E(HARM)=0.000 E(CDIH)=11.658 E(NCS )=0.000 E(NOE )=36.642 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.171 E(kin)=29.195 temperature=2.039 | | Etotal =101.878 grad(E)=0.317 E(BOND)=19.324 E(ANGL)=24.454 | | E(DIHE)=4.502 E(IMPR)=10.363 E(VDW )=36.404 E(ELEC)=98.107 | | E(HARM)=0.000 E(CDIH)=2.019 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 655543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12737.087 E(kin)=2183.016 temperature=152.480 | | Etotal =-14920.104 grad(E)=19.550 E(BOND)=1063.782 E(ANGL)=729.380 | | E(DIHE)=2253.162 E(IMPR)=171.338 E(VDW )=1104.949 E(ELEC)=-20282.456 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=30.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12747.566 E(kin)=2145.767 temperature=149.878 | | Etotal =-14893.333 grad(E)=19.589 E(BOND)=1071.658 E(ANGL)=719.811 | | E(DIHE)=2249.235 E(IMPR)=178.514 E(VDW )=1136.212 E(ELEC)=-20295.530 | | E(HARM)=0.000 E(CDIH)=12.129 E(NCS )=0.000 E(NOE )=34.637 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.019 E(kin)=14.901 temperature=1.041 | | Etotal =17.357 grad(E)=0.166 E(BOND)=12.828 E(ANGL)=12.428 | | E(DIHE)=2.765 E(IMPR)=6.047 E(VDW )=17.242 E(ELEC)=24.357 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=4.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12675.343 E(kin)=2161.628 temperature=150.986 | | Etotal =-14836.971 grad(E)=19.771 E(BOND)=1079.737 E(ANGL)=737.041 | | E(DIHE)=2252.256 E(IMPR)=181.351 E(VDW )=1102.349 E(ELEC)=-20237.622 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=36.141 | | 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)=113.857 E(kin)=27.903 temperature=1.949 | | Etotal =94.439 grad(E)=0.306 E(BOND)=18.519 E(ANGL)=24.209 | | E(DIHE)=4.490 E(IMPR)=9.611 E(VDW )=38.086 E(ELEC)=92.113 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=3.335 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.02968 -0.04722 -0.01168 ang. mom. [amu A/ps] : 20762.23767 117075.41539 95126.27873 kin. ener. [Kcal/mol] : 0.93174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-13088.907 E(kin)=1796.092 temperature=125.454 | | Etotal =-14885.000 grad(E)=19.751 E(BOND)=1063.782 E(ANGL)=759.716 | | E(DIHE)=2253.162 E(IMPR)=176.106 E(VDW )=1104.949 E(ELEC)=-20282.456 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=30.317 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13453.346 E(kin)=1807.778 temperature=126.270 | | Etotal =-15261.124 grad(E)=18.402 E(BOND)=991.997 E(ANGL)=679.710 | | E(DIHE)=2251.164 E(IMPR)=152.432 E(VDW )=1153.546 E(ELEC)=-20539.706 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=38.136 | | 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)=-13311.740 E(kin)=1834.224 temperature=128.118 | | Etotal =-15145.964 grad(E)=18.676 E(BOND)=1007.819 E(ANGL)=683.495 | | E(DIHE)=2250.372 E(IMPR)=171.668 E(VDW )=1112.496 E(ELEC)=-20421.262 | | E(HARM)=0.000 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=37.638 | | 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)=111.756 E(kin)=23.502 temperature=1.642 | | Etotal =95.909 grad(E)=0.346 E(BOND)=25.132 E(ANGL)=18.847 | | E(DIHE)=3.255 E(IMPR)=11.862 E(VDW )=28.464 E(ELEC)=90.446 | | E(HARM)=0.000 E(CDIH)=1.285 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 | ------------------------------------------------------------------------------- NBONDS: found 656331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13558.613 E(kin)=1796.519 temperature=125.484 | | Etotal =-15355.132 grad(E)=17.907 E(BOND)=1011.971 E(ANGL)=650.745 | | E(DIHE)=2247.342 E(IMPR)=160.769 E(VDW )=1226.757 E(ELEC)=-20704.798 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=38.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13510.012 E(kin)=1801.869 temperature=125.858 | | Etotal =-15311.881 grad(E)=18.155 E(BOND)=990.945 E(ANGL)=660.715 | | E(DIHE)=2247.438 E(IMPR)=162.122 E(VDW )=1187.916 E(ELEC)=-20607.273 | | E(HARM)=0.000 E(CDIH)=11.542 E(NCS )=0.000 E(NOE )=34.714 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.608 E(kin)=14.053 temperature=0.982 | | Etotal =31.470 grad(E)=0.205 E(BOND)=20.679 E(ANGL)=14.176 | | E(DIHE)=3.521 E(IMPR)=6.016 E(VDW )=31.847 E(ELEC)=57.788 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=2.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13410.876 E(kin)=1818.047 temperature=126.988 | | Etotal =-15228.923 grad(E)=18.416 E(BOND)=999.382 E(ANGL)=672.105 | | E(DIHE)=2248.905 E(IMPR)=166.895 E(VDW )=1150.206 E(ELEC)=-20514.268 | | E(HARM)=0.000 E(CDIH)=11.676 E(NCS )=0.000 E(NOE )=36.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.495 E(kin)=25.231 temperature=1.762 | | Etotal =109.438 grad(E)=0.386 E(BOND)=24.511 E(ANGL)=20.195 | | E(DIHE)=3.694 E(IMPR)=10.547 E(VDW )=48.315 E(ELEC)=120.042 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=3.576 | | 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 656561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13547.284 E(kin)=1804.018 temperature=126.008 | | Etotal =-15351.302 grad(E)=17.850 E(BOND)=990.910 E(ANGL)=661.887 | | E(DIHE)=2255.038 E(IMPR)=161.646 E(VDW )=1158.817 E(ELEC)=-20621.631 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=31.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13544.463 E(kin)=1788.261 temperature=124.907 | | Etotal =-15332.724 grad(E)=18.046 E(BOND)=991.802 E(ANGL)=660.869 | | E(DIHE)=2255.985 E(IMPR)=162.761 E(VDW )=1187.514 E(ELEC)=-20640.655 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=37.548 | | 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)=10.890 E(kin)=13.632 temperature=0.952 | | Etotal =15.922 grad(E)=0.165 E(BOND)=18.030 E(ANGL)=10.388 | | E(DIHE)=4.157 E(IMPR)=5.836 E(VDW )=22.661 E(ELEC)=26.936 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=2.935 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13455.405 E(kin)=1808.118 temperature=126.294 | | Etotal =-15263.523 grad(E)=18.292 E(BOND)=996.855 E(ANGL)=668.360 | | E(DIHE)=2251.265 E(IMPR)=165.517 E(VDW )=1162.642 E(ELEC)=-20556.397 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=36.633 | | 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)=122.525 E(kin)=26.144 temperature=1.826 | | Etotal =102.290 grad(E)=0.372 E(BOND)=22.840 E(ANGL)=18.328 | | E(DIHE)=5.099 E(IMPR)=9.450 E(VDW )=45.130 E(ELEC)=115.751 | | E(HARM)=0.000 E(CDIH)=1.594 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 | ------------------------------------------------------------------------------- NBONDS: found 658259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13530.042 E(kin)=1798.411 temperature=125.616 | | Etotal =-15328.453 grad(E)=17.931 E(BOND)=1009.430 E(ANGL)=648.006 | | E(DIHE)=2266.188 E(IMPR)=157.866 E(VDW )=1151.542 E(ELEC)=-20611.784 | | E(HARM)=0.000 E(CDIH)=15.107 E(NCS )=0.000 E(NOE )=35.192 | | 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)=-13539.725 E(kin)=1787.454 temperature=124.851 | | Etotal =-15327.179 grad(E)=18.091 E(BOND)=982.438 E(ANGL)=656.138 | | E(DIHE)=2259.981 E(IMPR)=167.186 E(VDW )=1140.183 E(ELEC)=-20582.485 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=35.117 | | 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)=8.808 E(kin)=12.096 temperature=0.845 | | Etotal =14.636 grad(E)=0.166 E(BOND)=16.938 E(ANGL)=12.028 | | E(DIHE)=5.177 E(IMPR)=7.430 E(VDW )=8.423 E(ELEC)=20.159 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=2.857 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13476.485 E(kin)=1802.952 temperature=125.933 | | Etotal =-15279.437 grad(E)=18.242 E(BOND)=993.251 E(ANGL)=665.304 | | E(DIHE)=2253.444 E(IMPR)=165.934 E(VDW )=1157.027 E(ELEC)=-20562.919 | | E(HARM)=0.000 E(CDIH)=12.267 E(NCS )=0.000 E(NOE )=36.254 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.303 E(kin)=25.085 temperature=1.752 | | Etotal =93.063 grad(E)=0.344 E(BOND)=22.404 E(ANGL)=17.779 | | E(DIHE)=6.359 E(IMPR)=9.017 E(VDW )=40.495 E(ELEC)=101.380 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=3.366 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.00581 -0.00309 0.04053 ang. mom. [amu A/ps] : 3802.63976 -40240.91297 106774.70611 kin. ener. [Kcal/mol] : 0.48393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-13864.432 E(kin)=1439.234 temperature=100.528 | | Etotal =-15303.666 grad(E)=18.060 E(BOND)=1009.430 E(ANGL)=672.793 | | E(DIHE)=2266.188 E(IMPR)=157.866 E(VDW )=1151.542 E(ELEC)=-20611.784 | | E(HARM)=0.000 E(CDIH)=15.107 E(NCS )=0.000 E(NOE )=35.192 | | 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 658733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14279.959 E(kin)=1440.810 temperature=100.638 | | Etotal =-15720.769 grad(E)=16.222 E(BOND)=921.345 E(ANGL)=586.091 | | E(DIHE)=2253.729 E(IMPR)=143.537 E(VDW )=1194.000 E(ELEC)=-20867.648 | | E(HARM)=0.000 E(CDIH)=10.621 E(NCS )=0.000 E(NOE )=37.556 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14116.673 E(kin)=1482.210 temperature=103.530 | | Etotal =-15598.884 grad(E)=16.512 E(BOND)=919.579 E(ANGL)=598.120 | | E(DIHE)=2258.068 E(IMPR)=155.275 E(VDW )=1158.530 E(ELEC)=-20737.061 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=35.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.078 E(kin)=24.995 temperature=1.746 | | Etotal =106.341 grad(E)=0.410 E(BOND)=24.557 E(ANGL)=21.110 | | E(DIHE)=5.212 E(IMPR)=7.159 E(VDW )=21.668 E(ELEC)=85.413 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=1.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14333.611 E(kin)=1443.091 temperature=100.798 | | Etotal =-15776.703 grad(E)=15.938 E(BOND)=923.134 E(ANGL)=527.382 | | E(DIHE)=2265.587 E(IMPR)=157.017 E(VDW )=1261.604 E(ELEC)=-20956.530 | | E(HARM)=0.000 E(CDIH)=11.412 E(NCS )=0.000 E(NOE )=33.692 | | 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)=-14297.207 E(kin)=1438.034 temperature=100.444 | | Etotal =-15735.241 grad(E)=16.032 E(BOND)=906.526 E(ANGL)=564.350 | | E(DIHE)=2264.153 E(IMPR)=152.027 E(VDW )=1236.669 E(ELEC)=-20906.098 | | E(HARM)=0.000 E(CDIH)=11.299 E(NCS )=0.000 E(NOE )=35.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.057 E(kin)=12.002 temperature=0.838 | | Etotal =24.086 grad(E)=0.181 E(BOND)=20.593 E(ANGL)=12.303 | | E(DIHE)=3.472 E(IMPR)=5.277 E(VDW )=15.691 E(ELEC)=28.679 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=1.784 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14206.940 E(kin)=1460.122 temperature=101.987 | | Etotal =-15667.062 grad(E)=16.272 E(BOND)=913.053 E(ANGL)=581.235 | | E(DIHE)=2261.110 E(IMPR)=153.651 E(VDW )=1197.600 E(ELEC)=-20821.580 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=35.791 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.456 E(kin)=29.535 temperature=2.063 | | Etotal =102.920 grad(E)=0.397 E(BOND)=23.583 E(ANGL)=24.158 | | E(DIHE)=5.373 E(IMPR)=6.495 E(VDW )=43.408 E(ELEC)=105.841 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=1.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14325.068 E(kin)=1440.515 temperature=100.618 | | Etotal =-15765.583 grad(E)=15.908 E(BOND)=905.331 E(ANGL)=567.981 | | E(DIHE)=2249.423 E(IMPR)=140.314 E(VDW )=1244.453 E(ELEC)=-20922.829 | | E(HARM)=0.000 E(CDIH)=12.441 E(NCS )=0.000 E(NOE )=37.302 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14326.613 E(kin)=1430.432 temperature=99.913 | | Etotal =-15757.045 grad(E)=15.954 E(BOND)=902.587 E(ANGL)=559.006 | | E(DIHE)=2256.295 E(IMPR)=147.222 E(VDW )=1261.454 E(ELEC)=-20927.789 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=32.218 | | 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)=8.252 E(kin)=9.742 temperature=0.680 | | Etotal =11.636 grad(E)=0.128 E(BOND)=20.795 E(ANGL)=10.634 | | E(DIHE)=5.358 E(IMPR)=4.783 E(VDW )=9.510 E(ELEC)=22.799 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14246.831 E(kin)=1450.226 temperature=101.296 | | Etotal =-15697.057 grad(E)=16.166 E(BOND)=909.564 E(ANGL)=573.825 | | E(DIHE)=2259.505 E(IMPR)=151.508 E(VDW )=1218.884 E(ELEC)=-20856.983 | | E(HARM)=0.000 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=34.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.754 E(kin)=28.444 temperature=1.987 | | Etotal =94.372 grad(E)=0.365 E(BOND)=23.222 E(ANGL)=23.164 | | E(DIHE)=5.828 E(IMPR)=6.703 E(VDW )=46.823 E(ELEC)=100.738 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=2.478 | | 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 660525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14275.187 E(kin)=1421.328 temperature=99.278 | | Etotal =-15696.515 grad(E)=16.191 E(BOND)=928.536 E(ANGL)=586.219 | | E(DIHE)=2249.920 E(IMPR)=147.809 E(VDW )=1249.999 E(ELEC)=-20904.634 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=32.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14306.516 E(kin)=1425.284 temperature=99.554 | | Etotal =-15731.801 grad(E)=16.009 E(BOND)=901.780 E(ANGL)=568.695 | | E(DIHE)=2246.291 E(IMPR)=147.350 E(VDW )=1234.290 E(ELEC)=-20878.385 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=34.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.687 E(kin)=10.035 temperature=0.701 | | Etotal =19.190 grad(E)=0.134 E(BOND)=20.484 E(ANGL)=10.485 | | E(DIHE)=3.403 E(IMPR)=4.531 E(VDW )=6.910 E(ELEC)=21.601 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=2.700 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14261.752 E(kin)=1443.990 temperature=100.860 | | Etotal =-15705.743 grad(E)=16.127 E(BOND)=907.618 E(ANGL)=572.543 | | E(DIHE)=2256.202 E(IMPR)=150.469 E(VDW )=1222.736 E(ELEC)=-20862.334 | | E(HARM)=0.000 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=34.668 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.458 E(kin)=27.361 temperature=1.911 | | Etotal =83.654 grad(E)=0.330 E(BOND)=22.819 E(ANGL)=20.853 | | E(DIHE)=7.817 E(IMPR)=6.487 E(VDW )=41.240 E(ELEC)=88.395 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=2.538 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : 0.00079 -0.00987 -0.00238 ang. mom. [amu A/ps] : 24142.00734 -10885.56166 -7043.36938 kin. ener. [Kcal/mol] : 0.02977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-14601.151 E(kin)=1095.364 temperature=76.509 | | Etotal =-15696.515 grad(E)=16.191 E(BOND)=928.536 E(ANGL)=586.219 | | E(DIHE)=2249.920 E(IMPR)=147.809 E(VDW )=1249.999 E(ELEC)=-20904.634 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=32.034 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15027.697 E(kin)=1104.776 temperature=77.167 | | Etotal =-16132.473 grad(E)=13.747 E(BOND)=836.416 E(ANGL)=486.279 | | E(DIHE)=2244.462 E(IMPR)=127.964 E(VDW )=1303.020 E(ELEC)=-21179.611 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=37.090 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14876.591 E(kin)=1125.486 temperature=78.613 | | Etotal =-16002.078 grad(E)=14.380 E(BOND)=832.466 E(ANGL)=507.107 | | E(DIHE)=2243.062 E(IMPR)=134.856 E(VDW )=1266.042 E(ELEC)=-21031.018 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=33.009 | | 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)=128.971 E(kin)=30.445 temperature=2.127 | | Etotal =104.773 grad(E)=0.466 E(BOND)=24.054 E(ANGL)=19.928 | | E(DIHE)=2.388 E(IMPR)=5.975 E(VDW )=16.283 E(ELEC)=85.734 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15098.337 E(kin)=1067.520 temperature=74.565 | | Etotal =-16165.858 grad(E)=13.759 E(BOND)=847.473 E(ANGL)=465.331 | | E(DIHE)=2251.065 E(IMPR)=131.747 E(VDW )=1316.750 E(ELEC)=-21221.487 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=32.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15072.206 E(kin)=1081.579 temperature=75.547 | | Etotal =-16153.785 grad(E)=13.790 E(BOND)=816.390 E(ANGL)=479.816 | | E(DIHE)=2249.410 E(IMPR)=125.184 E(VDW )=1312.982 E(ELEC)=-21180.156 | | E(HARM)=0.000 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=30.996 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.951 E(kin)=10.643 temperature=0.743 | | Etotal =18.624 grad(E)=0.230 E(BOND)=18.153 E(ANGL)=10.843 | | E(DIHE)=2.634 E(IMPR)=4.336 E(VDW )=7.618 E(ELEC)=24.521 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=2.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14974.399 E(kin)=1103.533 temperature=77.080 | | Etotal =-16077.931 grad(E)=14.085 E(BOND)=824.428 E(ANGL)=493.462 | | E(DIHE)=2246.236 E(IMPR)=130.020 E(VDW )=1289.512 E(ELEC)=-21105.587 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=32.002 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.397 E(kin)=31.655 temperature=2.211 | | Etotal =106.845 grad(E)=0.471 E(BOND)=22.774 E(ANGL)=21.061 | | E(DIHE)=4.049 E(IMPR)=7.116 E(VDW )=26.692 E(ELEC)=97.654 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.675 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15093.768 E(kin)=1078.603 temperature=75.339 | | Etotal =-16172.371 grad(E)=13.783 E(BOND)=821.690 E(ANGL)=483.293 | | E(DIHE)=2240.510 E(IMPR)=123.487 E(VDW )=1266.524 E(ELEC)=-21161.142 | | E(HARM)=0.000 E(CDIH)=12.914 E(NCS )=0.000 E(NOE )=40.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15098.681 E(kin)=1073.535 temperature=74.985 | | Etotal =-16172.217 grad(E)=13.691 E(BOND)=812.221 E(ANGL)=476.102 | | E(DIHE)=2248.316 E(IMPR)=128.565 E(VDW )=1286.914 E(ELEC)=-21170.215 | | E(HARM)=0.000 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=34.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.659 E(kin)=7.103 temperature=0.496 | | Etotal =8.152 grad(E)=0.103 E(BOND)=16.342 E(ANGL)=8.467 | | E(DIHE)=3.487 E(IMPR)=4.034 E(VDW )=15.070 E(ELEC)=21.414 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.002 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15015.826 E(kin)=1093.534 temperature=76.382 | | Etotal =-16109.360 grad(E)=13.954 E(BOND)=820.359 E(ANGL)=487.675 | | E(DIHE)=2246.929 E(IMPR)=129.535 E(VDW )=1288.646 E(ELEC)=-21127.130 | | E(HARM)=0.000 E(CDIH)=11.742 E(NCS )=0.000 E(NOE )=32.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.424 E(kin)=29.746 temperature=2.078 | | Etotal =98.022 grad(E)=0.431 E(BOND)=21.631 E(ANGL)=19.661 | | E(DIHE)=3.993 E(IMPR)=6.297 E(VDW )=23.498 E(ELEC)=86.247 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=2.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15080.081 E(kin)=1058.348 temperature=73.924 | | Etotal =-16138.429 grad(E)=13.939 E(BOND)=824.143 E(ANGL)=493.437 | | E(DIHE)=2246.836 E(IMPR)=123.787 E(VDW )=1257.832 E(ELEC)=-21129.548 | | E(HARM)=0.000 E(CDIH)=13.807 E(NCS )=0.000 E(NOE )=31.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15097.870 E(kin)=1071.692 temperature=74.856 | | Etotal =-16169.562 grad(E)=13.698 E(BOND)=810.206 E(ANGL)=481.899 | | E(DIHE)=2243.846 E(IMPR)=127.187 E(VDW )=1265.887 E(ELEC)=-21144.228 | | E(HARM)=0.000 E(CDIH)=12.422 E(NCS )=0.000 E(NOE )=33.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.343 E(kin)=7.518 temperature=0.525 | | Etotal =12.734 grad(E)=0.109 E(BOND)=16.389 E(ANGL)=9.003 | | E(DIHE)=3.233 E(IMPR)=5.021 E(VDW )=8.564 E(ELEC)=20.327 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.008 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15036.337 E(kin)=1088.073 temperature=76.000 | | Etotal =-16124.410 grad(E)=13.890 E(BOND)=817.821 E(ANGL)=486.231 | | E(DIHE)=2246.158 E(IMPR)=128.948 E(VDW )=1282.956 E(ELEC)=-21131.404 | | E(HARM)=0.000 E(CDIH)=11.912 E(NCS )=0.000 E(NOE )=32.968 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.537 E(kin)=27.698 temperature=1.935 | | Etotal =89.030 grad(E)=0.393 E(BOND)=20.914 E(ANGL)=17.789 | | E(DIHE)=4.044 E(IMPR)=6.089 E(VDW )=23.013 E(ELEC)=75.743 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=2.833 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : -0.01337 0.00420 -0.01352 ang. mom. [amu A/ps] : -4533.00656 17765.18381 -13647.63683 kin. ener. [Kcal/mol] : 0.10881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-15432.107 E(kin)=706.323 temperature=49.336 | | Etotal =-16138.429 grad(E)=13.939 E(BOND)=824.143 E(ANGL)=493.437 | | E(DIHE)=2246.836 E(IMPR)=123.787 E(VDW )=1257.832 E(ELEC)=-21129.548 | | E(HARM)=0.000 E(CDIH)=13.807 E(NCS )=0.000 E(NOE )=31.276 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15823.026 E(kin)=735.274 temperature=51.358 | | Etotal =-16558.300 grad(E)=11.221 E(BOND)=742.428 E(ANGL)=414.142 | | E(DIHE)=2235.431 E(IMPR)=102.927 E(VDW )=1332.793 E(ELEC)=-21434.568 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=35.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15673.244 E(kin)=763.650 temperature=53.340 | | Etotal =-16436.894 grad(E)=11.860 E(BOND)=743.821 E(ANGL)=425.525 | | E(DIHE)=2245.921 E(IMPR)=110.749 E(VDW )=1282.624 E(ELEC)=-21289.459 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=32.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.160 E(kin)=25.484 temperature=1.780 | | Etotal =103.045 grad(E)=0.544 E(BOND)=23.568 E(ANGL)=21.212 | | E(DIHE)=5.287 E(IMPR)=3.511 E(VDW )=21.647 E(ELEC)=87.767 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=2.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15864.647 E(kin)=716.407 temperature=50.040 | | Etotal =-16581.054 grad(E)=11.138 E(BOND)=768.208 E(ANGL)=384.662 | | E(DIHE)=2245.445 E(IMPR)=109.588 E(VDW )=1403.130 E(ELEC)=-21536.190 | | E(HARM)=0.000 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=32.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15847.133 E(kin)=720.434 temperature=50.321 | | Etotal =-16567.567 grad(E)=11.214 E(BOND)=730.717 E(ANGL)=400.980 | | E(DIHE)=2240.936 E(IMPR)=107.378 E(VDW )=1381.575 E(ELEC)=-21473.330 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=33.521 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.517 E(kin)=9.924 temperature=0.693 | | Etotal =13.642 grad(E)=0.223 E(BOND)=17.812 E(ANGL)=7.458 | | E(DIHE)=1.830 E(IMPR)=2.631 E(VDW )=19.425 E(ELEC)=30.316 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=1.447 | | 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)=-15760.189 E(kin)=742.042 temperature=51.830 | | Etotal =-16502.231 grad(E)=11.537 E(BOND)=737.269 E(ANGL)=413.253 | | E(DIHE)=2243.428 E(IMPR)=109.063 E(VDW )=1332.099 E(ELEC)=-21381.395 | | E(HARM)=0.000 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=32.778 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.289 E(kin)=28.998 temperature=2.025 | | Etotal =98.342 grad(E)=0.526 E(BOND)=21.893 E(ANGL)=20.084 | | E(DIHE)=4.676 E(IMPR)=3.531 E(VDW )=53.580 E(ELEC)=112.974 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=2.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15862.898 E(kin)=731.386 temperature=51.086 | | Etotal =-16594.284 grad(E)=10.898 E(BOND)=728.261 E(ANGL)=402.990 | | E(DIHE)=2236.292 E(IMPR)=105.412 E(VDW )=1352.921 E(ELEC)=-21464.015 | | E(HARM)=0.000 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=32.377 | | 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)=-15869.530 E(kin)=715.891 temperature=50.004 | | Etotal =-16585.421 grad(E)=11.137 E(BOND)=725.742 E(ANGL)=400.539 | | E(DIHE)=2242.161 E(IMPR)=105.967 E(VDW )=1369.133 E(ELEC)=-21471.467 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=31.174 | | 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)=4.239 E(kin)=7.806 temperature=0.545 | | Etotal =8.404 grad(E)=0.127 E(BOND)=16.522 E(ANGL)=6.788 | | E(DIHE)=2.202 E(IMPR)=2.601 E(VDW )=17.825 E(ELEC)=29.239 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=0.584 | | 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)=-15796.636 E(kin)=733.325 temperature=51.222 | | Etotal =-16529.961 grad(E)=11.404 E(BOND)=733.427 E(ANGL)=409.015 | | E(DIHE)=2243.006 E(IMPR)=108.031 E(VDW )=1344.444 E(ELEC)=-21411.419 | | E(HARM)=0.000 E(CDIH)=11.292 E(NCS )=0.000 E(NOE )=32.244 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.394 E(kin)=27.071 temperature=1.891 | | Etotal =89.492 grad(E)=0.475 E(BOND)=20.977 E(ANGL)=17.894 | | E(DIHE)=4.068 E(IMPR)=3.563 E(VDW )=48.214 E(ELEC)=102.940 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=2.022 | | 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 666402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15831.933 E(kin)=707.007 temperature=49.383 | | Etotal =-16538.940 grad(E)=11.378 E(BOND)=746.949 E(ANGL)=410.634 | | E(DIHE)=2244.502 E(IMPR)=107.757 E(VDW )=1334.112 E(ELEC)=-21424.912 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=29.431 | | 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)=-15854.763 E(kin)=711.662 temperature=49.708 | | Etotal =-16566.425 grad(E)=11.206 E(BOND)=726.679 E(ANGL)=404.131 | | E(DIHE)=2237.185 E(IMPR)=108.681 E(VDW )=1340.789 E(ELEC)=-21426.638 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=30.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.979 E(kin)=6.680 temperature=0.467 | | Etotal =14.610 grad(E)=0.110 E(BOND)=16.513 E(ANGL)=6.081 | | E(DIHE)=2.319 E(IMPR)=1.909 E(VDW )=10.374 E(ELEC)=23.077 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15811.168 E(kin)=727.909 temperature=50.843 | | Etotal =-16539.077 grad(E)=11.354 E(BOND)=731.740 E(ANGL)=407.794 | | E(DIHE)=2241.551 E(IMPR)=108.194 E(VDW )=1343.530 E(ELEC)=-21415.224 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=31.839 | | 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 200 steps ----------------------- | E(kin)+E(total)=100.688 E(kin)=25.471 temperature=1.779 | | Etotal =79.431 grad(E)=0.424 E(BOND)=20.168 E(ANGL)=15.933 | | E(DIHE)=4.484 E(IMPR)=3.242 E(VDW )=42.105 E(ELEC)=90.134 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=2.165 | | E(COUP)=0.000 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] : 9.81441 17.31604 18.31178 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 4803 SELRPN: 849 atoms have been selected out of 4803 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 4803 SELRPN: 849 atoms have been selected out of 4803 SELRPN: 849 atoms have been selected out of 4803 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 SELRPN: 4803 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 SELRPN: 5 atoms have been selected out of 4803 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 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 SELRPN: 7 atoms have been selected out of 4803 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 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 SELRPN: 6 atoms have been selected out of 4803 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 95 atoms have been selected out of 4803 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 SELRPN: 102 atoms have been selected out of 4803 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4803 atoms have been selected out of 4803 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= 14409 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 velocity [A/ps] : -0.00117 0.00469 0.01627 ang. mom. [amu A/ps] : 46783.98382 46857.62134 -68996.19659 kin. ener. [Kcal/mol] : 0.08269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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)=-16187.658 E(kin)=351.282 temperature=24.536 | | Etotal =-16538.940 grad(E)=11.378 E(BOND)=746.949 E(ANGL)=410.634 | | E(DIHE)=2244.502 E(IMPR)=107.757 E(VDW )=1334.112 E(ELEC)=-21424.912 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=29.431 | | 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 666995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16573.633 E(kin)=380.088 temperature=26.549 | | Etotal =-16953.721 grad(E)=7.787 E(BOND)=650.443 E(ANGL)=325.920 | | E(DIHE)=2240.477 E(IMPR)=86.309 E(VDW )=1362.651 E(ELEC)=-21661.774 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=31.196 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16431.890 E(kin)=405.155 temperature=28.299 | | Etotal =-16837.044 grad(E)=8.673 E(BOND)=653.681 E(ANGL)=345.597 | | E(DIHE)=2239.397 E(IMPR)=93.487 E(VDW )=1325.031 E(ELEC)=-21535.707 | | E(HARM)=0.000 E(CDIH)=11.291 E(NCS )=0.000 E(NOE )=30.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.337 E(kin)=26.203 temperature=1.830 | | Etotal =98.921 grad(E)=0.693 E(BOND)=22.079 E(ANGL)=15.945 | | E(DIHE)=2.661 E(IMPR)=5.819 E(VDW )=13.662 E(ELEC)=71.916 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=0.630 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16622.574 E(kin)=353.469 temperature=24.689 | | Etotal =-16976.043 grad(E)=7.590 E(BOND)=664.839 E(ANGL)=311.955 | | E(DIHE)=2243.816 E(IMPR)=91.471 E(VDW )=1440.507 E(ELEC)=-21770.145 | | E(HARM)=0.000 E(CDIH)=10.923 E(NCS )=0.000 E(NOE )=30.591 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16605.807 E(kin)=363.169 temperature=25.367 | | Etotal =-16968.976 grad(E)=7.789 E(BOND)=638.378 E(ANGL)=322.040 | | E(DIHE)=2242.753 E(IMPR)=88.434 E(VDW )=1410.875 E(ELEC)=-21711.881 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=30.109 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.831 E(kin)=7.827 temperature=0.547 | | Etotal =13.045 grad(E)=0.219 E(BOND)=17.808 E(ANGL)=5.862 | | E(DIHE)=0.993 E(IMPR)=1.387 E(VDW )=20.051 E(ELEC)=35.360 | | E(HARM)=0.000 E(CDIH)=0.735 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 100 steps ----------------------------- | E(kin)+E(total)=-16518.848 E(kin)=384.162 temperature=26.833 | | Etotal =-16903.010 grad(E)=8.231 E(BOND)=646.030 E(ANGL)=333.819 | | E(DIHE)=2241.075 E(IMPR)=90.960 E(VDW )=1367.953 E(ELEC)=-21623.794 | | E(HARM)=0.000 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=30.144 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.565 E(kin)=28.542 temperature=1.994 | | Etotal =96.588 grad(E)=0.678 E(BOND)=21.468 E(ANGL)=16.824 | | E(DIHE)=2.617 E(IMPR)=4.927 E(VDW )=46.224 E(ELEC)=104.740 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=0.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16614.295 E(kin)=365.840 temperature=25.553 | | Etotal =-16980.135 grad(E)=7.604 E(BOND)=644.878 E(ANGL)=327.194 | | E(DIHE)=2237.168 E(IMPR)=88.288 E(VDW )=1392.172 E(ELEC)=-21713.111 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=33.368 | | 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)=-16619.645 E(kin)=357.326 temperature=24.959 | | Etotal =-16976.971 grad(E)=7.710 E(BOND)=637.559 E(ANGL)=326.622 | | E(DIHE)=2241.343 E(IMPR)=88.696 E(VDW )=1419.304 E(ELEC)=-21733.091 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=32.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.888 E(kin)=5.563 temperature=0.389 | | Etotal =6.261 grad(E)=0.153 E(BOND)=17.187 E(ANGL)=3.679 | | E(DIHE)=1.548 E(IMPR)=2.049 E(VDW )=16.411 E(ELEC)=21.420 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=0.624 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16552.447 E(kin)=375.217 temperature=26.208 | | Etotal =-16927.663 grad(E)=8.057 E(BOND)=643.206 E(ANGL)=331.420 | | E(DIHE)=2241.164 E(IMPR)=90.206 E(VDW )=1385.070 E(ELEC)=-21660.226 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=30.860 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.057 E(kin)=26.710 temperature=1.866 | | Etotal =86.303 grad(E)=0.612 E(BOND)=20.534 E(ANGL)=14.308 | | E(DIHE)=2.320 E(IMPR)=4.327 E(VDW )=45.828 E(ELEC)=100.604 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=1.199 | | 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 667772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16585.387 E(kin)=347.189 temperature=24.251 | | Etotal =-16932.576 grad(E)=8.097 E(BOND)=651.247 E(ANGL)=343.493 | | E(DIHE)=2239.551 E(IMPR)=88.594 E(VDW )=1328.512 E(ELEC)=-21623.537 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=28.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16606.900 E(kin)=354.094 temperature=24.733 | | Etotal =-16960.994 grad(E)=7.774 E(BOND)=634.650 E(ANGL)=328.719 | | E(DIHE)=2242.375 E(IMPR)=88.634 E(VDW )=1346.892 E(ELEC)=-21643.943 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=31.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.927 E(kin)=4.821 temperature=0.337 | | Etotal =13.042 grad(E)=0.133 E(BOND)=16.580 E(ANGL)=7.829 | | E(DIHE)=2.318 E(IMPR)=2.307 E(VDW )=19.835 E(ELEC)=29.445 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=1.014 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16566.060 E(kin)=369.936 temperature=25.839 | | Etotal =-16935.996 grad(E)=7.987 E(BOND)=641.067 E(ANGL)=330.744 | | E(DIHE)=2241.467 E(IMPR)=89.813 E(VDW )=1375.526 E(ELEC)=-21656.156 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=30.955 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.311 E(kin)=24.991 temperature=1.746 | | Etotal =76.400 grad(E)=0.548 E(BOND)=19.967 E(ANGL)=13.047 | | E(DIHE)=2.378 E(IMPR)=3.979 E(VDW )=44.122 E(ELEC)=88.642 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=1.167 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81441 17.31604 18.31178 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= 14409 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16932.576 grad(E)=8.097 E(BOND)=651.247 E(ANGL)=343.493 | | E(DIHE)=2239.551 E(IMPR)=88.594 E(VDW )=1328.512 E(ELEC)=-21623.537 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=28.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16940.522 grad(E)=7.796 E(BOND)=647.394 E(ANGL)=340.336 | | E(DIHE)=2239.528 E(IMPR)=87.757 E(VDW )=1328.406 E(ELEC)=-21623.488 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=28.637 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16998.384 grad(E)=5.377 E(BOND)=617.844 E(ANGL)=317.927 | | E(DIHE)=2239.365 E(IMPR)=82.559 E(VDW )=1327.545 E(ELEC)=-21623.045 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=28.623 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17040.663 grad(E)=4.823 E(BOND)=587.442 E(ANGL)=305.000 | | E(DIHE)=2239.266 E(IMPR)=84.077 E(VDW )=1326.382 E(ELEC)=-21622.223 | | E(HARM)=0.000 E(CDIH)=10.784 E(NCS )=0.000 E(NOE )=28.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17054.962 grad(E)=7.294 E(BOND)=566.619 E(ANGL)=300.160 | | E(DIHE)=2239.276 E(IMPR)=95.980 E(VDW )=1324.477 E(ELEC)=-21620.861 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=28.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17064.230 grad(E)=4.081 E(BOND)=572.362 E(ANGL)=301.250 | | E(DIHE)=2239.248 E(IMPR)=79.749 E(VDW )=1325.163 E(ELEC)=-21621.384 | | E(HARM)=0.000 E(CDIH)=10.762 E(NCS )=0.000 E(NOE )=28.620 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17089.267 grad(E)=2.426 E(BOND)=560.148 E(ANGL)=293.551 | | E(DIHE)=2239.438 E(IMPR)=75.487 E(VDW )=1323.641 E(ELEC)=-21620.850 | | E(HARM)=0.000 E(CDIH)=10.685 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17096.927 grad(E)=2.729 E(BOND)=556.289 E(ANGL)=289.660 | | E(DIHE)=2239.675 E(IMPR)=76.119 E(VDW )=1322.379 E(ELEC)=-21620.357 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=28.657 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17106.148 grad(E)=3.950 E(BOND)=551.518 E(ANGL)=284.929 | | E(DIHE)=2239.618 E(IMPR)=79.870 E(VDW )=1320.280 E(ELEC)=-21621.520 | | E(HARM)=0.000 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=28.625 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17107.604 grad(E)=2.790 E(BOND)=552.233 E(ANGL)=285.810 | | E(DIHE)=2239.617 E(IMPR)=75.931 E(VDW )=1320.820 E(ELEC)=-21621.206 | | E(HARM)=0.000 E(CDIH)=10.560 E(NCS )=0.000 E(NOE )=28.631 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.555 grad(E)=2.390 E(BOND)=548.157 E(ANGL)=281.879 | | E(DIHE)=2239.498 E(IMPR)=75.065 E(VDW )=1319.108 E(ELEC)=-21623.340 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=28.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17121.172 grad(E)=2.942 E(BOND)=547.804 E(ANGL)=281.249 | | E(DIHE)=2239.479 E(IMPR)=76.476 E(VDW )=1318.680 E(ELEC)=-21623.917 | | E(HARM)=0.000 E(CDIH)=10.463 E(NCS )=0.000 E(NOE )=28.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17133.462 grad(E)=3.120 E(BOND)=545.554 E(ANGL)=277.527 | | E(DIHE)=2239.733 E(IMPR)=77.096 E(VDW )=1316.212 E(ELEC)=-21628.601 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=28.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17133.572 grad(E)=2.840 E(BOND)=545.521 E(ANGL)=277.698 | | E(DIHE)=2239.706 E(IMPR)=76.278 E(VDW )=1316.405 E(ELEC)=-21628.199 | | E(HARM)=0.000 E(CDIH)=10.389 E(NCS )=0.000 E(NOE )=28.629 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17144.406 grad(E)=2.414 E(BOND)=544.640 E(ANGL)=275.636 | | E(DIHE)=2240.262 E(IMPR)=75.616 E(VDW )=1314.790 E(ELEC)=-21634.380 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=28.706 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17144.448 grad(E)=2.267 E(BOND)=544.548 E(ANGL)=275.662 | | E(DIHE)=2240.226 E(IMPR)=75.237 E(VDW )=1314.872 E(ELEC)=-21634.020 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=28.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.914 grad(E)=1.689 E(BOND)=544.225 E(ANGL)=274.180 | | E(DIHE)=2240.292 E(IMPR)=73.408 E(VDW )=1313.878 E(ELEC)=-21639.912 | | E(HARM)=0.000 E(CDIH)=10.295 E(NCS )=0.000 E(NOE )=28.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17158.593 grad(E)=2.510 E(BOND)=546.087 E(ANGL)=273.892 | | E(DIHE)=2240.421 E(IMPR)=74.913 E(VDW )=1313.067 E(ELEC)=-21646.014 | | E(HARM)=0.000 E(CDIH)=10.288 E(NCS )=0.000 E(NOE )=28.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17172.568 grad(E)=2.793 E(BOND)=549.056 E(ANGL)=272.708 | | E(DIHE)=2240.451 E(IMPR)=75.425 E(VDW )=1311.880 E(ELEC)=-21661.207 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=28.800 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17172.570 grad(E)=2.760 E(BOND)=548.982 E(ANGL)=272.690 | | E(DIHE)=2240.450 E(IMPR)=75.332 E(VDW )=1311.888 E(ELEC)=-21661.028 | | E(HARM)=0.000 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=28.800 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17179.714 grad(E)=3.823 E(BOND)=555.034 E(ANGL)=271.782 | | E(DIHE)=2240.745 E(IMPR)=79.280 E(VDW )=1311.286 E(ELEC)=-21677.093 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=28.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17181.959 grad(E)=2.402 E(BOND)=552.142 E(ANGL)=271.608 | | E(DIHE)=2240.631 E(IMPR)=74.925 E(VDW )=1311.363 E(ELEC)=-21671.827 | | E(HARM)=0.000 E(CDIH)=10.350 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.401 grad(E)=1.416 E(BOND)=554.426 E(ANGL)=269.223 | | E(DIHE)=2240.757 E(IMPR)=73.535 E(VDW )=1311.174 E(ELEC)=-21679.809 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=28.909 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17192.541 grad(E)=1.751 E(BOND)=556.656 E(ANGL)=268.615 | | E(DIHE)=2240.837 E(IMPR)=74.497 E(VDW )=1311.198 E(ELEC)=-21683.703 | | E(HARM)=0.000 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=28.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17198.956 grad(E)=1.563 E(BOND)=556.809 E(ANGL)=266.746 | | E(DIHE)=2240.726 E(IMPR)=74.196 E(VDW )=1311.483 E(ELEC)=-21688.396 | | E(HARM)=0.000 E(CDIH)=10.452 E(NCS )=0.000 E(NOE )=29.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17199.086 grad(E)=1.797 E(BOND)=557.070 E(ANGL)=266.596 | | E(DIHE)=2240.712 E(IMPR)=74.647 E(VDW )=1311.552 E(ELEC)=-21689.164 | | E(HARM)=0.000 E(CDIH)=10.459 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17205.048 grad(E)=2.339 E(BOND)=555.511 E(ANGL)=265.065 | | E(DIHE)=2240.678 E(IMPR)=75.472 E(VDW )=1312.242 E(ELEC)=-21693.547 | | E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=29.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17205.096 grad(E)=2.142 E(BOND)=555.542 E(ANGL)=265.123 | | E(DIHE)=2240.678 E(IMPR)=75.049 E(VDW )=1312.173 E(ELEC)=-21693.189 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=29.110 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17212.406 grad(E)=1.675 E(BOND)=553.191 E(ANGL)=264.476 | | E(DIHE)=2240.683 E(IMPR)=74.059 E(VDW )=1312.909 E(ELEC)=-21697.250 | | E(HARM)=0.000 E(CDIH)=10.363 E(NCS )=0.000 E(NOE )=29.163 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17212.767 grad(E)=2.054 E(BOND)=552.914 E(ANGL)=264.562 | | E(DIHE)=2240.692 E(IMPR)=74.735 E(VDW )=1313.169 E(ELEC)=-21698.372 | | E(HARM)=0.000 E(CDIH)=10.354 E(NCS )=0.000 E(NOE )=29.180 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17217.731 grad(E)=2.519 E(BOND)=550.580 E(ANGL)=264.805 | | E(DIHE)=2240.607 E(IMPR)=75.703 E(VDW )=1314.712 E(ELEC)=-21703.717 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=29.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17218.212 grad(E)=1.884 E(BOND)=550.805 E(ANGL)=264.578 | | E(DIHE)=2240.620 E(IMPR)=74.397 E(VDW )=1314.318 E(ELEC)=-21702.495 | | E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=29.246 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17223.005 grad(E)=1.313 E(BOND)=549.357 E(ANGL)=264.386 | | E(DIHE)=2240.449 E(IMPR)=73.783 E(VDW )=1315.475 E(ELEC)=-21706.090 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=29.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17223.015 grad(E)=1.373 E(BOND)=549.345 E(ANGL)=264.405 | | E(DIHE)=2240.441 E(IMPR)=73.881 E(VDW )=1315.536 E(ELEC)=-21706.263 | | E(HARM)=0.000 E(CDIH)=10.310 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.727 grad(E)=1.044 E(BOND)=548.187 E(ANGL)=263.640 | | E(DIHE)=2240.225 E(IMPR)=73.395 E(VDW )=1316.335 E(ELEC)=-21708.210 | | E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=29.381 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17227.704 grad(E)=1.535 E(BOND)=547.764 E(ANGL)=263.380 | | E(DIHE)=2240.058 E(IMPR)=74.110 E(VDW )=1317.058 E(ELEC)=-21709.838 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=29.429 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17231.861 grad(E)=2.110 E(BOND)=546.967 E(ANGL)=262.387 | | E(DIHE)=2239.514 E(IMPR)=75.363 E(VDW )=1318.739 E(ELEC)=-21714.702 | | E(HARM)=0.000 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=29.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17231.915 grad(E)=1.889 E(BOND)=546.974 E(ANGL)=262.432 | | E(DIHE)=2239.566 E(IMPR)=74.905 E(VDW )=1318.556 E(ELEC)=-21714.209 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=29.548 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.655 grad(E)=1.173 E(BOND)=547.192 E(ANGL)=262.174 | | E(DIHE)=2239.196 E(IMPR)=73.440 E(VDW )=1320.219 E(ELEC)=-21719.813 | | E(HARM)=0.000 E(CDIH)=10.245 E(NCS )=0.000 E(NOE )=29.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17238.527 grad(E)=1.492 E(BOND)=548.013 E(ANGL)=262.487 | | E(DIHE)=2239.009 E(IMPR)=73.699 E(VDW )=1321.263 E(ELEC)=-21722.992 | | E(HARM)=0.000 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=29.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17243.070 grad(E)=1.573 E(BOND)=549.330 E(ANGL)=262.356 | | E(DIHE)=2238.861 E(IMPR)=73.755 E(VDW )=1322.938 E(ELEC)=-21730.317 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=29.887 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17243.116 grad(E)=1.739 E(BOND)=549.582 E(ANGL)=262.412 | | E(DIHE)=2238.850 E(IMPR)=74.021 E(VDW )=1323.138 E(ELEC)=-21731.128 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=29.900 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17246.829 grad(E)=1.706 E(BOND)=552.238 E(ANGL)=262.798 | | E(DIHE)=2238.870 E(IMPR)=73.602 E(VDW )=1325.252 E(ELEC)=-21739.562 | | E(HARM)=0.000 E(CDIH)=10.013 E(NCS )=0.000 E(NOE )=29.960 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17246.969 grad(E)=1.406 E(BOND)=551.657 E(ANGL)=262.639 | | E(DIHE)=2238.863 E(IMPR)=73.216 E(VDW )=1324.894 E(ELEC)=-21738.214 | | E(HARM)=0.000 E(CDIH)=10.027 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17250.180 grad(E)=1.176 E(BOND)=552.299 E(ANGL)=262.109 | | E(DIHE)=2238.855 E(IMPR)=72.932 E(VDW )=1326.073 E(ELEC)=-21742.335 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=29.940 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17250.446 grad(E)=1.533 E(BOND)=552.770 E(ANGL)=262.047 | | E(DIHE)=2238.867 E(IMPR)=73.369 E(VDW )=1326.548 E(ELEC)=-21743.904 | | E(HARM)=0.000 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=29.937 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17253.458 grad(E)=1.520 E(BOND)=554.239 E(ANGL)=261.301 | | E(DIHE)=2238.765 E(IMPR)=73.265 E(VDW )=1328.446 E(ELEC)=-21749.205 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=29.906 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17253.513 grad(E)=1.329 E(BOND)=553.976 E(ANGL)=261.336 | | E(DIHE)=2238.776 E(IMPR)=73.025 E(VDW )=1328.212 E(ELEC)=-21748.582 | | E(HARM)=0.000 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=29.909 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.424 grad(E)=0.990 E(BOND)=554.517 E(ANGL)=260.814 | | E(DIHE)=2238.662 E(IMPR)=72.671 E(VDW )=1329.384 E(ELEC)=-21752.164 | | E(HARM)=0.000 E(CDIH)=9.795 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17256.647 grad(E)=1.259 E(BOND)=554.905 E(ANGL)=260.746 | | E(DIHE)=2238.642 E(IMPR)=73.013 E(VDW )=1329.830 E(ELEC)=-21753.460 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=29.893 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.456 grad(E)=1.379 E(BOND)=555.342 E(ANGL)=260.353 | | E(DIHE)=2238.709 E(IMPR)=72.942 E(VDW )=1331.456 E(ELEC)=-21757.948 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=29.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17259.456 grad(E)=1.378 E(BOND)=555.341 E(ANGL)=260.353 | | E(DIHE)=2238.709 E(IMPR)=72.941 E(VDW )=1331.454 E(ELEC)=-21757.944 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=29.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17262.501 grad(E)=1.136 E(BOND)=555.301 E(ANGL)=260.155 | | E(DIHE)=2238.958 E(IMPR)=72.228 E(VDW )=1333.194 E(ELEC)=-21762.054 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17262.523 grad(E)=1.234 E(BOND)=555.355 E(ANGL)=260.176 | | E(DIHE)=2238.986 E(IMPR)=72.309 E(VDW )=1333.360 E(ELEC)=-21762.429 | | E(HARM)=0.000 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=29.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17265.858 grad(E)=0.795 E(BOND)=554.126 E(ANGL)=260.008 | | E(DIHE)=2238.866 E(IMPR)=71.506 E(VDW )=1335.090 E(ELEC)=-21765.160 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=29.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17266.358 grad(E)=1.030 E(BOND)=553.923 E(ANGL)=260.255 | | E(DIHE)=2238.825 E(IMPR)=71.508 E(VDW )=1336.120 E(ELEC)=-21766.699 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=29.707 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-17268.675 grad(E)=1.415 E(BOND)=552.312 E(ANGL)=260.232 | | E(DIHE)=2238.554 E(IMPR)=71.760 E(VDW )=1338.311 E(ELEC)=-21769.501 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=29.634 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17268.718 grad(E)=1.241 E(BOND)=552.420 E(ANGL)=260.183 | | E(DIHE)=2238.584 E(IMPR)=71.561 E(VDW )=1338.043 E(ELEC)=-21769.168 | | E(HARM)=0.000 E(CDIH)=10.016 E(NCS )=0.000 E(NOE )=29.642 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.064 grad(E)=1.530 E(BOND)=551.836 E(ANGL)=260.563 | | E(DIHE)=2238.392 E(IMPR)=71.830 E(VDW )=1340.280 E(ELEC)=-21772.577 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=29.574 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17270.369 grad(E)=1.003 E(BOND)=551.887 E(ANGL)=260.365 | | E(DIHE)=2238.446 E(IMPR)=71.270 E(VDW )=1339.595 E(ELEC)=-21771.553 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=29.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-17271.965 grad(E)=0.757 E(BOND)=551.754 E(ANGL)=260.381 | | E(DIHE)=2238.375 E(IMPR)=71.267 E(VDW )=1340.660 E(ELEC)=-21773.967 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=29.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17272.441 grad(E)=1.122 E(BOND)=551.866 E(ANGL)=260.553 | | E(DIHE)=2238.317 E(IMPR)=71.824 E(VDW )=1341.664 E(ELEC)=-21776.186 | | E(HARM)=0.000 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=29.513 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.319 grad(E)=1.235 E(BOND)=552.492 E(ANGL)=260.698 | | E(DIHE)=2238.203 E(IMPR)=72.154 E(VDW )=1344.052 E(ELEC)=-21781.358 | | E(HARM)=0.000 E(CDIH)=9.994 E(NCS )=0.000 E(NOE )=29.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.335 grad(E)=1.126 E(BOND)=552.406 E(ANGL)=260.662 | | E(DIHE)=2238.211 E(IMPR)=72.011 E(VDW )=1343.844 E(ELEC)=-21780.917 | | E(HARM)=0.000 E(CDIH)=9.994 E(NCS )=0.000 E(NOE )=29.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.571 grad(E)=0.895 E(BOND)=552.875 E(ANGL)=260.405 | | E(DIHE)=2238.103 E(IMPR)=71.906 E(VDW )=1346.219 E(ELEC)=-21785.503 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=29.448 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17276.646 grad(E)=1.063 E(BOND)=553.070 E(ANGL)=260.413 | | E(DIHE)=2238.084 E(IMPR)=72.122 E(VDW )=1346.752 E(ELEC)=-21786.509 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=29.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17278.424 grad(E)=1.212 E(BOND)=553.468 E(ANGL)=260.092 | | E(DIHE)=2237.891 E(IMPR)=72.229 E(VDW )=1349.631 E(ELEC)=-21791.225 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=29.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17278.458 grad(E)=1.059 E(BOND)=553.367 E(ANGL)=260.097 | | E(DIHE)=2237.913 E(IMPR)=72.065 E(VDW )=1349.280 E(ELEC)=-21790.661 | | E(HARM)=0.000 E(CDIH)=9.951 E(NCS )=0.000 E(NOE )=29.529 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.184 grad(E)=0.931 E(BOND)=553.807 E(ANGL)=260.109 | | E(DIHE)=2237.671 E(IMPR)=71.804 E(VDW )=1351.899 E(ELEC)=-21795.068 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=29.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17280.187 grad(E)=0.894 E(BOND)=553.774 E(ANGL)=260.099 | | E(DIHE)=2237.680 E(IMPR)=71.772 E(VDW )=1351.795 E(ELEC)=-21794.896 | | E(HARM)=0.000 E(CDIH)=9.915 E(NCS )=0.000 E(NOE )=29.674 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.959 grad(E)=0.634 E(BOND)=554.138 E(ANGL)=260.200 | | E(DIHE)=2237.662 E(IMPR)=71.400 E(VDW )=1353.595 E(ELEC)=-21798.647 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=29.798 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.383 grad(E)=0.888 E(BOND)=554.746 E(ANGL)=260.472 | | E(DIHE)=2237.655 E(IMPR)=71.502 E(VDW )=1355.039 E(ELEC)=-21801.585 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=29.898 | | 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= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-17284.236 grad(E)=1.197 E(BOND)=555.718 E(ANGL)=260.234 | | E(DIHE)=2237.648 E(IMPR)=72.030 E(VDW )=1358.255 E(ELEC)=-21808.117 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=30.058 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.276 grad(E)=1.040 E(BOND)=555.522 E(ANGL)=260.220 | | E(DIHE)=2237.647 E(IMPR)=71.820 E(VDW )=1357.840 E(ELEC)=-21807.292 | | E(HARM)=0.000 E(CDIH)=9.930 E(NCS )=0.000 E(NOE )=30.038 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.521 grad(E)=1.267 E(BOND)=555.889 E(ANGL)=259.993 | | E(DIHE)=2237.435 E(IMPR)=72.279 E(VDW )=1360.778 E(ELEC)=-21812.032 | | E(HARM)=0.000 E(CDIH)=10.003 E(NCS )=0.000 E(NOE )=30.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17285.685 grad(E)=0.906 E(BOND)=555.707 E(ANGL)=259.984 | | E(DIHE)=2237.487 E(IMPR)=71.854 E(VDW )=1360.018 E(ELEC)=-21810.826 | | E(HARM)=0.000 E(CDIH)=9.982 E(NCS )=0.000 E(NOE )=30.109 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.123 grad(E)=0.707 E(BOND)=555.193 E(ANGL)=259.713 | | E(DIHE)=2237.365 E(IMPR)=71.782 E(VDW )=1361.603 E(ELEC)=-21812.900 | | E(HARM)=0.000 E(CDIH)=9.991 E(NCS )=0.000 E(NOE )=30.131 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17287.316 grad(E)=0.967 E(BOND)=555.064 E(ANGL)=259.666 | | E(DIHE)=2237.307 E(IMPR)=72.043 E(VDW )=1362.450 E(ELEC)=-21813.986 | | E(HARM)=0.000 E(CDIH)=9.998 E(NCS )=0.000 E(NOE )=30.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.282 grad(E)=1.301 E(BOND)=554.685 E(ANGL)=259.713 | | E(DIHE)=2237.226 E(IMPR)=72.260 E(VDW )=1364.980 E(ELEC)=-21817.267 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=30.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17288.474 grad(E)=0.882 E(BOND)=554.717 E(ANGL)=259.640 | | E(DIHE)=2237.247 E(IMPR)=71.878 E(VDW )=1364.239 E(ELEC)=-21816.320 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=30.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.700 grad(E)=0.657 E(BOND)=554.568 E(ANGL)=259.639 | | E(DIHE)=2237.200 E(IMPR)=71.732 E(VDW )=1365.651 E(ELEC)=-21818.584 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=30.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.797 grad(E)=0.840 E(BOND)=554.597 E(ANGL)=259.694 | | E(DIHE)=2237.186 E(IMPR)=71.880 E(VDW )=1366.183 E(ELEC)=-21819.421 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=30.133 | | E(COUP)=0.000 E(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 =-17290.957 grad(E)=0.876 E(BOND)=554.652 E(ANGL)=259.650 | | E(DIHE)=2237.050 E(IMPR)=71.994 E(VDW )=1368.066 E(ELEC)=-21822.445 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=30.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17290.958 grad(E)=0.849 E(BOND)=554.643 E(ANGL)=259.646 | | E(DIHE)=2237.054 E(IMPR)=71.968 E(VDW )=1368.008 E(ELEC)=-21822.354 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=30.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.140 grad(E)=0.796 E(BOND)=554.424 E(ANGL)=259.482 | | E(DIHE)=2236.894 E(IMPR)=72.237 E(VDW )=1369.848 E(ELEC)=-21825.112 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=30.118 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17292.141 grad(E)=0.811 E(BOND)=554.424 E(ANGL)=259.482 | | E(DIHE)=2236.892 E(IMPR)=72.255 E(VDW )=1369.882 E(ELEC)=-21825.162 | | E(HARM)=0.000 E(CDIH)=9.969 E(NCS )=0.000 E(NOE )=30.118 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.515 grad(E)=0.609 E(BOND)=553.992 E(ANGL)=259.340 | | E(DIHE)=2236.922 E(IMPR)=72.119 E(VDW )=1371.613 E(ELEC)=-21827.550 | | E(HARM)=0.000 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=30.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17293.627 grad(E)=0.782 E(BOND)=553.943 E(ANGL)=259.366 | | E(DIHE)=2236.939 E(IMPR)=72.258 E(VDW )=1372.284 E(ELEC)=-21828.456 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=30.098 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17294.656 grad(E)=1.177 E(BOND)=554.236 E(ANGL)=259.304 | | E(DIHE)=2237.032 E(IMPR)=72.542 E(VDW )=1374.632 E(ELEC)=-21832.350 | | E(HARM)=0.000 E(CDIH)=9.886 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17294.728 grad(E)=0.923 E(BOND)=554.128 E(ANGL)=259.279 | | E(DIHE)=2237.011 E(IMPR)=72.299 E(VDW )=1374.147 E(ELEC)=-21831.557 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=30.069 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17295.957 grad(E)=0.630 E(BOND)=554.853 E(ANGL)=259.348 | | E(DIHE)=2237.053 E(IMPR)=72.022 E(VDW )=1376.114 E(ELEC)=-21835.257 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=30.036 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17295.974 grad(E)=0.703 E(BOND)=554.984 E(ANGL)=259.381 | | E(DIHE)=2237.059 E(IMPR)=72.066 E(VDW )=1376.379 E(ELEC)=-21835.745 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=30.032 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.004 grad(E)=0.537 E(BOND)=555.496 E(ANGL)=259.435 | | E(DIHE)=2236.973 E(IMPR)=71.999 E(VDW )=1377.704 E(ELEC)=-21838.521 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=30.008 | | 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= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.234 grad(E)=0.778 E(BOND)=556.044 E(ANGL)=259.578 | | E(DIHE)=2236.913 E(IMPR)=72.192 E(VDW )=1378.709 E(ELEC)=-21840.588 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=29.991 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17297.583 grad(E)=1.472 E(BOND)=556.936 E(ANGL)=259.723 | | E(DIHE)=2236.858 E(IMPR)=72.688 E(VDW )=1381.170 E(ELEC)=-21844.885 | | E(HARM)=0.000 E(CDIH)=9.976 E(NCS )=0.000 E(NOE )=29.952 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17297.965 grad(E)=0.790 E(BOND)=556.483 E(ANGL)=259.616 | | E(DIHE)=2236.879 E(IMPR)=72.091 E(VDW )=1380.128 E(ELEC)=-21843.084 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=29.968 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17298.952 grad(E)=0.562 E(BOND)=556.643 E(ANGL)=259.416 | | E(DIHE)=2236.907 E(IMPR)=71.847 E(VDW )=1381.544 E(ELEC)=-21845.216 | | E(HARM)=0.000 E(CDIH)=9.961 E(NCS )=0.000 E(NOE )=29.946 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17299.090 grad(E)=0.753 E(BOND)=556.828 E(ANGL)=259.378 | | E(DIHE)=2236.926 E(IMPR)=71.921 E(VDW )=1382.316 E(ELEC)=-21846.359 | | E(HARM)=0.000 E(CDIH)=9.966 E(NCS )=0.000 E(NOE )=29.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17300.192 grad(E)=0.736 E(BOND)=557.072 E(ANGL)=258.897 | | E(DIHE)=2236.913 E(IMPR)=71.975 E(VDW )=1384.357 E(ELEC)=-21849.290 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=29.912 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17300.199 grad(E)=0.797 E(BOND)=557.112 E(ANGL)=258.868 | | E(DIHE)=2236.913 E(IMPR)=72.032 E(VDW )=1384.536 E(ELEC)=-21849.543 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=29.910 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17301.288 grad(E)=0.740 E(BOND)=557.337 E(ANGL)=258.636 | | E(DIHE)=2236.927 E(IMPR)=72.081 E(VDW )=1386.773 E(ELEC)=-21852.917 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=29.895 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17301.288 grad(E)=0.726 E(BOND)=557.328 E(ANGL)=258.638 | | E(DIHE)=2236.927 E(IMPR)=72.068 E(VDW )=1386.731 E(ELEC)=-21852.854 | | E(HARM)=0.000 E(CDIH)=9.979 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17302.391 grad(E)=0.551 E(BOND)=557.106 E(ANGL)=258.872 | | E(DIHE)=2236.951 E(IMPR)=71.789 E(VDW )=1388.589 E(ELEC)=-21855.533 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=29.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17302.449 grad(E)=0.677 E(BOND)=557.114 E(ANGL)=258.986 | | E(DIHE)=2236.962 E(IMPR)=71.835 E(VDW )=1389.128 E(ELEC)=-21856.299 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=29.882 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17303.217 grad(E)=0.972 E(BOND)=556.492 E(ANGL)=259.543 | | E(DIHE)=2236.851 E(IMPR)=71.814 E(VDW )=1391.108 E(ELEC)=-21858.776 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=29.862 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17303.264 grad(E)=0.773 E(BOND)=556.573 E(ANGL)=259.410 | | E(DIHE)=2236.871 E(IMPR)=71.695 E(VDW )=1390.722 E(ELEC)=-21858.298 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=29.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.089 grad(E)=0.620 E(BOND)=556.102 E(ANGL)=259.713 | | E(DIHE)=2236.865 E(IMPR)=71.360 E(VDW )=1392.267 E(ELEC)=-21860.136 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=29.854 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17304.089 grad(E)=0.627 E(BOND)=556.098 E(ANGL)=259.718 | | E(DIHE)=2236.865 E(IMPR)=71.362 E(VDW )=1392.285 E(ELEC)=-21860.158 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=29.854 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.906 grad(E)=0.455 E(BOND)=555.899 E(ANGL)=259.681 | | E(DIHE)=2236.760 E(IMPR)=71.204 E(VDW )=1393.294 E(ELEC)=-21861.533 | | E(HARM)=0.000 E(CDIH)=9.928 E(NCS )=0.000 E(NOE )=29.862 | | 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.183 grad(E)=0.661 E(BOND)=555.873 E(ANGL)=259.757 | | E(DIHE)=2236.660 E(IMPR)=71.270 E(VDW )=1394.330 E(ELEC)=-21862.922 | | E(HARM)=0.000 E(CDIH)=9.976 E(NCS )=0.000 E(NOE )=29.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17305.985 grad(E)=1.014 E(BOND)=556.110 E(ANGL)=259.822 | | E(DIHE)=2236.472 E(IMPR)=71.428 E(VDW )=1396.663 E(ELEC)=-21866.383 | | E(HARM)=0.000 E(CDIH)=9.997 E(NCS )=0.000 E(NOE )=29.906 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17306.046 grad(E)=0.788 E(BOND)=556.011 E(ANGL)=259.777 | | E(DIHE)=2236.509 E(IMPR)=71.255 E(VDW )=1396.167 E(ELEC)=-21865.656 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=29.898 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.736 grad(E)=0.846 E(BOND)=556.462 E(ANGL)=259.782 | | E(DIHE)=2236.423 E(IMPR)=71.456 E(VDW )=1397.981 E(ELEC)=-21868.721 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=29.932 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17306.765 grad(E)=0.692 E(BOND)=556.361 E(ANGL)=259.765 | | E(DIHE)=2236.436 E(IMPR)=71.326 E(VDW )=1397.675 E(ELEC)=-21868.210 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=29.926 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17307.561 grad(E)=0.489 E(BOND)=556.704 E(ANGL)=259.587 | | E(DIHE)=2236.424 E(IMPR)=71.281 E(VDW )=1398.891 E(ELEC)=-21870.306 | | E(HARM)=0.000 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=29.955 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17307.747 grad(E)=0.684 E(BOND)=557.082 E(ANGL)=259.521 | | E(DIHE)=2236.419 E(IMPR)=71.470 E(VDW )=1399.841 E(ELEC)=-21871.923 | | E(HARM)=0.000 E(CDIH)=9.865 E(NCS )=0.000 E(NOE )=29.978 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17308.475 grad(E)=0.912 E(BOND)=557.746 E(ANGL)=259.019 | | E(DIHE)=2236.453 E(IMPR)=71.785 E(VDW )=1401.944 E(ELEC)=-21875.323 | | E(HARM)=0.000 E(CDIH)=9.853 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17308.520 grad(E)=0.723 E(BOND)=557.581 E(ANGL)=259.090 | | E(DIHE)=2236.445 E(IMPR)=71.606 E(VDW )=1401.532 E(ELEC)=-21874.664 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=30.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17309.359 grad(E)=0.548 E(BOND)=558.000 E(ANGL)=258.768 | | E(DIHE)=2236.412 E(IMPR)=71.538 E(VDW )=1403.304 E(ELEC)=-21877.358 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=30.095 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17309.365 grad(E)=0.595 E(BOND)=558.056 E(ANGL)=258.750 | | E(DIHE)=2236.410 E(IMPR)=71.570 E(VDW )=1403.469 E(ELEC)=-21877.607 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=30.101 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17310.146 grad(E)=0.512 E(BOND)=558.092 E(ANGL)=258.865 | | E(DIHE)=2236.462 E(IMPR)=71.413 E(VDW )=1404.846 E(ELEC)=-21879.827 | | E(HARM)=0.000 E(CDIH)=9.869 E(NCS )=0.000 E(NOE )=30.134 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17310.266 grad(E)=0.730 E(BOND)=558.210 E(ANGL)=258.994 | | E(DIHE)=2236.494 E(IMPR)=71.474 E(VDW )=1405.641 E(ELEC)=-21881.095 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=30.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17310.943 grad(E)=0.792 E(BOND)=558.565 E(ANGL)=259.284 | | E(DIHE)=2236.662 E(IMPR)=71.374 E(VDW )=1407.862 E(ELEC)=-21884.700 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=30.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17310.988 grad(E)=0.618 E(BOND)=558.461 E(ANGL)=259.202 | | E(DIHE)=2236.627 E(IMPR)=71.278 E(VDW )=1407.417 E(ELEC)=-21883.985 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=30.184 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17311.776 grad(E)=0.436 E(BOND)=558.438 E(ANGL)=259.076 | | E(DIHE)=2236.625 E(IMPR)=71.207 E(VDW )=1408.676 E(ELEC)=-21885.802 | | E(HARM)=0.000 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=30.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-17312.061 grad(E)=0.615 E(BOND)=558.619 E(ANGL)=259.073 | | E(DIHE)=2236.628 E(IMPR)=71.311 E(VDW )=1410.031 E(ELEC)=-21887.730 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=30.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 668742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-17312.240 grad(E)=1.356 E(BOND)=557.924 E(ANGL)=258.697 | | E(DIHE)=2236.688 E(IMPR)=72.100 E(VDW )=1412.656 E(ELEC)=-21890.286 | | E(HARM)=0.000 E(CDIH)=9.761 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0002 ----------------------- | Etotal =-17312.641 grad(E)=0.685 E(BOND)=558.160 E(ANGL)=258.816 | | E(DIHE)=2236.658 E(IMPR)=71.407 E(VDW )=1411.457 E(ELEC)=-21889.129 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=30.216 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17313.363 grad(E)=0.442 E(BOND)=557.560 E(ANGL)=258.640 | | E(DIHE)=2236.727 E(IMPR)=71.252 E(VDW )=1412.840 E(ELEC)=-21890.338 | | E(HARM)=0.000 E(CDIH)=9.751 E(NCS )=0.000 E(NOE )=30.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17313.408 grad(E)=0.540 E(BOND)=557.426 E(ANGL)=258.620 | | E(DIHE)=2236.750 E(IMPR)=71.283 E(VDW )=1413.292 E(ELEC)=-21890.728 | | E(HARM)=0.000 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=30.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17314.023 grad(E)=0.510 E(BOND)=557.266 E(ANGL)=258.621 | | E(DIHE)=2236.723 E(IMPR)=71.285 E(VDW )=1414.369 E(ELEC)=-21892.193 | | E(HARM)=0.000 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=30.176 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17314.077 grad(E)=0.682 E(BOND)=557.248 E(ANGL)=258.652 | | E(DIHE)=2236.716 E(IMPR)=71.391 E(VDW )=1414.803 E(ELEC)=-21892.779 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=30.165 | | E(COUP)=0.000 E(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 =-17314.656 grad(E)=0.708 E(BOND)=557.434 E(ANGL)=258.720 | | E(DIHE)=2236.656 E(IMPR)=71.495 E(VDW )=1416.257 E(ELEC)=-21895.103 | | E(HARM)=0.000 E(CDIH)=9.760 E(NCS )=0.000 E(NOE )=30.124 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17314.667 grad(E)=0.618 E(BOND)=557.397 E(ANGL)=258.701 | | E(DIHE)=2236.663 E(IMPR)=71.432 E(VDW )=1416.083 E(ELEC)=-21894.827 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=30.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17315.284 grad(E)=0.497 E(BOND)=557.473 E(ANGL)=258.546 | | E(DIHE)=2236.690 E(IMPR)=71.355 E(VDW )=1417.199 E(ELEC)=-21896.461 | | E(HARM)=0.000 E(CDIH)=9.814 E(NCS )=0.000 E(NOE )=30.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17315.334 grad(E)=0.644 E(BOND)=557.542 E(ANGL)=258.511 | | E(DIHE)=2236.705 E(IMPR)=71.436 E(VDW )=1417.627 E(ELEC)=-21897.082 | | E(HARM)=0.000 E(CDIH)=9.837 E(NCS )=0.000 E(NOE )=30.089 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17315.966 grad(E)=0.639 E(BOND)=557.523 E(ANGL)=258.176 | | E(DIHE)=2236.795 E(IMPR)=71.536 E(VDW )=1419.132 E(ELEC)=-21899.043 | | E(HARM)=0.000 E(CDIH)=9.868 E(NCS )=0.000 E(NOE )=30.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17315.968 grad(E)=0.605 E(BOND)=557.516 E(ANGL)=258.188 | | E(DIHE)=2236.790 E(IMPR)=71.510 E(VDW )=1419.054 E(ELEC)=-21898.943 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=30.050 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17316.639 grad(E)=0.449 E(BOND)=557.508 E(ANGL)=257.931 | | E(DIHE)=2236.793 E(IMPR)=71.563 E(VDW )=1420.302 E(ELEC)=-21900.535 | | E(HARM)=0.000 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=29.998 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17316.669 grad(E)=0.543 E(BOND)=557.542 E(ANGL)=257.887 | | E(DIHE)=2236.797 E(IMPR)=71.654 E(VDW )=1420.627 E(ELEC)=-21900.946 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=29.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17317.370 grad(E)=0.415 E(BOND)=558.003 E(ANGL)=257.741 | | E(DIHE)=2236.858 E(IMPR)=71.577 E(VDW )=1421.832 E(ELEC)=-21903.017 | | E(HARM)=0.000 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=29.914 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17317.413 grad(E)=0.518 E(BOND)=558.209 E(ANGL)=257.733 | | E(DIHE)=2236.881 E(IMPR)=71.620 E(VDW )=1422.215 E(ELEC)=-21903.667 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=29.892 | | 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= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-17317.755 grad(E)=0.984 E(BOND)=559.155 E(ANGL)=257.689 | | E(DIHE)=2236.904 E(IMPR)=71.728 E(VDW )=1423.665 E(ELEC)=-21906.515 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17317.865 grad(E)=0.637 E(BOND)=558.802 E(ANGL)=257.679 | | E(DIHE)=2236.895 E(IMPR)=71.541 E(VDW )=1423.183 E(ELEC)=-21905.575 | | E(HARM)=0.000 E(CDIH)=9.757 E(NCS )=0.000 E(NOE )=29.854 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17318.421 grad(E)=0.426 E(BOND)=559.327 E(ANGL)=257.625 | | E(DIHE)=2236.915 E(IMPR)=71.280 E(VDW )=1424.101 E(ELEC)=-21907.333 | | E(HARM)=0.000 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=29.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17318.452 grad(E)=0.519 E(BOND)=559.522 E(ANGL)=257.630 | | E(DIHE)=2236.923 E(IMPR)=71.272 E(VDW )=1424.379 E(ELEC)=-21907.857 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=29.824 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17318.971 grad(E)=0.457 E(BOND)=559.499 E(ANGL)=257.414 | | E(DIHE)=2236.983 E(IMPR)=71.131 E(VDW )=1425.166 E(ELEC)=-21908.829 | | E(HARM)=0.000 E(CDIH)=9.848 E(NCS )=0.000 E(NOE )=29.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17319.035 grad(E)=0.632 E(BOND)=559.535 E(ANGL)=257.335 | | E(DIHE)=2237.015 E(IMPR)=71.170 E(VDW )=1425.561 E(ELEC)=-21909.310 | | E(HARM)=0.000 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=29.815 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17319.486 grad(E)=0.689 E(BOND)=559.438 E(ANGL)=257.007 | | E(DIHE)=2237.102 E(IMPR)=71.217 E(VDW )=1426.697 E(ELEC)=-21910.579 | | E(HARM)=0.000 E(CDIH)=9.811 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17319.511 grad(E)=0.550 E(BOND)=559.436 E(ANGL)=257.055 | | E(DIHE)=2237.085 E(IMPR)=71.138 E(VDW )=1426.484 E(ELEC)=-21910.345 | | E(HARM)=0.000 E(CDIH)=9.817 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17320.018 grad(E)=0.392 E(BOND)=559.287 E(ANGL)=256.913 | | E(DIHE)=2237.096 E(IMPR)=71.081 E(VDW )=1427.190 E(ELEC)=-21911.240 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=29.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17320.118 grad(E)=0.541 E(BOND)=559.249 E(ANGL)=256.855 | | E(DIHE)=2237.107 E(IMPR)=71.174 E(VDW )=1427.678 E(ELEC)=-21911.851 | | E(HARM)=0.000 E(CDIH)=9.817 E(NCS )=0.000 E(NOE )=29.854 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17320.678 grad(E)=0.585 E(BOND)=559.040 E(ANGL)=257.023 | | E(DIHE)=2237.021 E(IMPR)=71.248 E(VDW )=1428.783 E(ELEC)=-21913.520 | | E(HARM)=0.000 E(CDIH)=9.830 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17320.680 grad(E)=0.553 E(BOND)=559.043 E(ANGL)=257.010 | | E(DIHE)=2237.025 E(IMPR)=71.227 E(VDW )=1428.724 E(ELEC)=-21913.433 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=29.895 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17321.188 grad(E)=0.547 E(BOND)=558.789 E(ANGL)=257.161 | | E(DIHE)=2237.042 E(IMPR)=71.236 E(VDW )=1429.785 E(ELEC)=-21914.915 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=29.922 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17321.192 grad(E)=0.498 E(BOND)=558.799 E(ANGL)=257.141 | | E(DIHE)=2237.040 E(IMPR)=71.207 E(VDW )=1429.691 E(ELEC)=-21914.785 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=29.919 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17321.734 grad(E)=0.382 E(BOND)=558.522 E(ANGL)=257.016 | | E(DIHE)=2237.136 E(IMPR)=71.040 E(VDW )=1430.435 E(ELEC)=-21915.552 | | E(HARM)=0.000 E(CDIH)=9.748 E(NCS )=0.000 E(NOE )=29.921 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17321.779 grad(E)=0.494 E(BOND)=558.465 E(ANGL)=257.001 | | E(DIHE)=2237.175 E(IMPR)=71.050 E(VDW )=1430.724 E(ELEC)=-21915.845 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=29.922 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17322.151 grad(E)=0.776 E(BOND)=558.451 E(ANGL)=256.893 | | E(DIHE)=2237.180 E(IMPR)=71.075 E(VDW )=1431.597 E(ELEC)=-21917.035 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=29.932 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17322.200 grad(E)=0.567 E(BOND)=558.428 E(ANGL)=256.901 | | E(DIHE)=2237.178 E(IMPR)=70.976 E(VDW )=1431.374 E(ELEC)=-21916.734 | | E(HARM)=0.000 E(CDIH)=9.748 E(NCS )=0.000 E(NOE )=29.929 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17322.690 grad(E)=0.403 E(BOND)=558.533 E(ANGL)=256.940 | | E(DIHE)=2237.102 E(IMPR)=70.850 E(VDW )=1431.996 E(ELEC)=-21917.839 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=29.946 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17322.704 grad(E)=0.469 E(BOND)=558.574 E(ANGL)=256.961 | | E(DIHE)=2237.087 E(IMPR)=70.871 E(VDW )=1432.120 E(ELEC)=-21918.055 | | E(HARM)=0.000 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=29.949 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17323.178 grad(E)=0.379 E(BOND)=558.674 E(ANGL)=257.016 | | E(DIHE)=2237.106 E(IMPR)=70.851 E(VDW )=1432.654 E(ELEC)=-21919.200 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=29.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17323.265 grad(E)=0.543 E(BOND)=558.805 E(ANGL)=257.093 | | E(DIHE)=2237.119 E(IMPR)=70.942 E(VDW )=1433.007 E(ELEC)=-21919.942 | | E(HARM)=0.000 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=29.970 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17323.472 grad(E)=0.913 E(BOND)=559.190 E(ANGL)=257.109 | | E(DIHE)=2237.156 E(IMPR)=71.276 E(VDW )=1433.903 E(ELEC)=-21921.779 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=29.976 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17323.610 grad(E)=0.521 E(BOND)=559.007 E(ANGL)=257.082 | | E(DIHE)=2237.140 E(IMPR)=70.990 E(VDW )=1433.554 E(ELEC)=-21921.070 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=29.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17324.048 grad(E)=0.372 E(BOND)=559.145 E(ANGL)=256.938 | | E(DIHE)=2237.125 E(IMPR)=70.998 E(VDW )=1434.013 E(ELEC)=-21921.967 | | E(HARM)=0.000 E(CDIH)=9.726 E(NCS )=0.000 E(NOE )=29.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17324.116 grad(E)=0.504 E(BOND)=559.275 E(ANGL)=256.886 | | E(DIHE)=2237.118 E(IMPR)=71.098 E(VDW )=1434.282 E(ELEC)=-21922.483 | | E(HARM)=0.000 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=29.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17324.559 grad(E)=0.564 E(BOND)=559.453 E(ANGL)=256.706 | | E(DIHE)=2237.043 E(IMPR)=71.096 E(VDW )=1434.931 E(ELEC)=-21923.579 | | E(HARM)=0.000 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=29.981 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17324.560 grad(E)=0.532 E(BOND)=559.437 E(ANGL)=256.713 | | E(DIHE)=2237.047 E(IMPR)=71.081 E(VDW )=1434.895 E(ELEC)=-21923.519 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=29.980 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17324.934 grad(E)=0.567 E(BOND)=559.543 E(ANGL)=256.654 | | E(DIHE)=2236.987 E(IMPR)=71.081 E(VDW )=1435.487 E(ELEC)=-21924.516 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=29.986 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17324.943 grad(E)=0.484 E(BOND)=559.516 E(ANGL)=256.655 | | E(DIHE)=2236.994 E(IMPR)=71.041 E(VDW )=1435.405 E(ELEC)=-21924.380 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=29.985 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17325.379 grad(E)=0.336 E(BOND)=559.513 E(ANGL)=256.669 | | E(DIHE)=2237.012 E(IMPR)=70.969 E(VDW )=1435.797 E(ELEC)=-21925.118 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=29.980 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17325.443 grad(E)=0.448 E(BOND)=559.565 E(ANGL)=256.710 | | E(DIHE)=2237.024 E(IMPR)=71.013 E(VDW )=1436.021 E(ELEC)=-21925.531 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=29.978 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17325.883 grad(E)=0.485 E(BOND)=559.548 E(ANGL)=256.797 | | E(DIHE)=2237.028 E(IMPR)=71.040 E(VDW )=1436.474 E(ELEC)=-21926.443 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=29.965 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17325.884 grad(E)=0.508 E(BOND)=559.552 E(ANGL)=256.805 | | E(DIHE)=2237.028 E(IMPR)=71.052 E(VDW )=1436.497 E(ELEC)=-21926.488 | | E(HARM)=0.000 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=29.964 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.251 grad(E)=0.491 E(BOND)=559.375 E(ANGL)=256.946 | | E(DIHE)=2237.017 E(IMPR)=70.998 E(VDW )=1436.949 E(ELEC)=-21927.178 | | E(HARM)=0.000 E(CDIH)=9.689 E(NCS )=0.000 E(NOE )=29.953 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17326.261 grad(E)=0.415 E(BOND)=559.387 E(ANGL)=256.918 | | E(DIHE)=2237.018 E(IMPR)=70.967 E(VDW )=1436.883 E(ELEC)=-21927.080 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=29.955 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.623 grad(E)=0.311 E(BOND)=559.019 E(ANGL)=256.943 | | E(DIHE)=2237.010 E(IMPR)=70.875 E(VDW )=1437.145 E(ELEC)=-21927.277 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=29.946 | | 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.720 grad(E)=0.448 E(BOND)=558.780 E(ANGL)=257.006 | | E(DIHE)=2237.006 E(IMPR)=70.879 E(VDW )=1437.372 E(ELEC)=-21927.443 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=29.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17326.898 grad(E)=0.868 E(BOND)=558.518 E(ANGL)=257.252 | | E(DIHE)=2237.006 E(IMPR)=70.877 E(VDW )=1437.984 E(ELEC)=-21928.164 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=29.887 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17327.004 grad(E)=0.513 E(BOND)=558.590 E(ANGL)=257.142 | | E(DIHE)=2237.005 E(IMPR)=70.753 E(VDW )=1437.750 E(ELEC)=-21927.892 | | E(HARM)=0.000 E(CDIH)=9.742 E(NCS )=0.000 E(NOE )=29.906 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17327.379 grad(E)=0.350 E(BOND)=558.595 E(ANGL)=257.303 | | E(DIHE)=2236.992 E(IMPR)=70.612 E(VDW )=1438.102 E(ELEC)=-21928.567 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=29.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17327.420 grad(E)=0.451 E(BOND)=558.633 E(ANGL)=257.399 | | E(DIHE)=2236.987 E(IMPR)=70.616 E(VDW )=1438.266 E(ELEC)=-21928.877 | | E(HARM)=0.000 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17327.803 grad(E)=0.398 E(BOND)=558.814 E(ANGL)=257.484 | | E(DIHE)=2236.934 E(IMPR)=70.573 E(VDW )=1438.669 E(ELEC)=-21929.776 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=29.768 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17327.820 grad(E)=0.484 E(BOND)=558.880 E(ANGL)=257.519 | | E(DIHE)=2236.922 E(IMPR)=70.608 E(VDW )=1438.774 E(ELEC)=-21930.006 | | E(HARM)=0.000 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=29.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17328.125 grad(E)=0.572 E(BOND)=559.068 E(ANGL)=257.471 | | E(DIHE)=2236.854 E(IMPR)=70.763 E(VDW )=1439.221 E(ELEC)=-21930.927 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=29.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17328.143 grad(E)=0.455 E(BOND)=559.018 E(ANGL)=257.471 | | E(DIHE)=2236.866 E(IMPR)=70.683 E(VDW )=1439.134 E(ELEC)=-21930.752 | | E(HARM)=0.000 E(CDIH)=9.751 E(NCS )=0.000 E(NOE )=29.685 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17328.509 grad(E)=0.339 E(BOND)=559.058 E(ANGL)=257.293 | | E(DIHE)=2236.819 E(IMPR)=70.757 E(VDW )=1439.432 E(ELEC)=-21931.244 | | E(HARM)=0.000 E(CDIH)=9.742 E(NCS )=0.000 E(NOE )=29.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17328.542 grad(E)=0.437 E(BOND)=559.108 E(ANGL)=257.240 | | E(DIHE)=2236.801 E(IMPR)=70.844 E(VDW )=1439.554 E(ELEC)=-21931.444 | | E(HARM)=0.000 E(CDIH)=9.739 E(NCS )=0.000 E(NOE )=29.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17328.872 grad(E)=0.545 E(BOND)=559.384 E(ANGL)=257.104 | | E(DIHE)=2236.792 E(IMPR)=70.982 E(VDW )=1439.884 E(ELEC)=-21932.263 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=29.558 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17328.877 grad(E)=0.488 E(BOND)=559.348 E(ANGL)=257.113 | | E(DIHE)=2236.792 E(IMPR)=70.944 E(VDW )=1439.850 E(ELEC)=-21932.180 | | E(HARM)=0.000 E(CDIH)=9.692 E(NCS )=0.000 E(NOE )=29.564 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17329.276 grad(E)=0.350 E(BOND)=559.786 E(ANGL)=257.078 | | E(DIHE)=2236.831 E(IMPR)=70.835 E(VDW )=1440.149 E(ELEC)=-21933.140 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=29.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17329.292 grad(E)=0.415 E(BOND)=559.914 E(ANGL)=257.083 | | E(DIHE)=2236.842 E(IMPR)=70.849 E(VDW )=1440.223 E(ELEC)=-21933.371 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=29.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17329.647 grad(E)=0.417 E(BOND)=560.150 E(ANGL)=257.137 | | E(DIHE)=2236.881 E(IMPR)=70.674 E(VDW )=1440.449 E(ELEC)=-21934.129 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=29.507 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17329.660 grad(E)=0.501 E(BOND)=560.223 E(ANGL)=257.161 | | E(DIHE)=2236.890 E(IMPR)=70.669 E(VDW )=1440.501 E(ELEC)=-21934.301 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=29.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17329.905 grad(E)=0.587 E(BOND)=560.264 E(ANGL)=257.224 | | E(DIHE)=2236.941 E(IMPR)=70.485 E(VDW )=1440.797 E(ELEC)=-21934.836 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=29.501 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17329.936 grad(E)=0.421 E(BOND)=560.237 E(ANGL)=257.198 | | E(DIHE)=2236.928 E(IMPR)=70.468 E(VDW )=1440.721 E(ELEC)=-21934.702 | | E(HARM)=0.000 E(CDIH)=9.711 E(NCS )=0.000 E(NOE )=29.502 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17330.224 grad(E)=0.312 E(BOND)=559.998 E(ANGL)=257.109 | | E(DIHE)=2236.954 E(IMPR)=70.416 E(VDW )=1440.815 E(ELEC)=-21934.707 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=29.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17330.331 grad(E)=0.453 E(BOND)=559.801 E(ANGL)=257.054 | | E(DIHE)=2236.985 E(IMPR)=70.451 E(VDW )=1440.922 E(ELEC)=-21934.711 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=29.486 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.784 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.334 E(NOE)= 5.587 NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.574 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.224 E(NOE)= 2.502 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.452 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.222 E(NOE)= 2.466 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.784 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.334 E(NOE)= 5.587 ========== spectrum 1 restraint 832 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.549 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.229 E(NOE)= 2.623 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 4 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 4 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.719 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.139 E(NOE)= 0.965 ========== spectrum 1 restraint 35 ========== set-i-atoms 23 GLU HA set-j-atoms 63 LEU HN R= 4.359 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.159 E(NOE)= 1.256 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.352 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.142 E(NOE)= 1.010 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.175 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 232 ========== set-i-atoms 85 ILE HB set-j-atoms 93 TYR HB2 R= 5.022 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 378 ========== set-i-atoms 36 PHE HD1 36 PHE HD2 set-j-atoms 54 MET HE1 54 MET HE2 54 MET HE3 R= 7.011 NOE= 0.00 (- 0.00/+ 6.88) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.464 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.574 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.224 E(NOE)= 2.502 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.799 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.169 E(NOE)= 1.421 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.430 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.130 E(NOE)= 0.848 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.452 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.222 E(NOE)= 2.466 ========== spectrum 1 restraint 707 ========== set-i-atoms 48 ARG HD1 set-j-atoms 49 SER HN R= 5.689 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.189 E(NOE)= 1.793 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.351 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.784 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.334 E(NOE)= 5.587 ========== spectrum 1 restraint 832 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.549 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.229 E(NOE)= 2.623 ========== spectrum 1 restraint 1120 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.152 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.122 E(NOE)= 0.746 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 16 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 16 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.217904E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 58.128 Energy= 0.025 C= 1.000 Equil= 28.000 Delta= -9.128 Range= 21.000 Exponent= 2 ======================================== 76 LEU C 77 GLU N 77 GLU CA 77 GLU C Dihedral= -101.521 Energy= 0.009 C= 1.000 Equil= -125.000 Delta= -5.479 Range= 18.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 2 RMS deviation= 1.062 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 1.06158 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 43 C | 44 N ) 1.273 1.329 -0.056 0.781 250.000 ( 56 CA | 56 C ) 1.473 1.525 -0.052 0.672 250.000 ( 56 C | 57 N ) 1.265 1.329 -0.064 1.039 250.000 ( 96 CA | 96 CB ) 1.593 1.540 0.053 0.693 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187233E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 104.110 111.140 -7.030 3.764 250.000 ( 22 N | 22 CA | 22 C ) 103.942 111.140 -7.197 3.945 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 113.846 120.002 -6.156 0.577 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.586 120.002 -5.416 0.447 50.000 ( 50 HN | 50 N | 50 CA ) 113.969 119.237 -5.268 0.423 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.845 124.504 -5.659 0.488 50.000 ( 56 CG | 56 CD | 56 CE ) 116.362 111.312 5.049 1.942 250.000 ( 56 CE | 56 NZ | 56 HZ2 ) 114.749 109.469 5.280 0.425 50.000 ( 61 N | 61 CA | 61 C ) 105.722 111.140 -5.417 2.235 250.000 ( 71 N | 71 CA | 71 HA ) 103.046 108.051 -5.005 0.382 50.000 ( 71 HA | 71 CA | 71 C ) 103.874 108.991 -5.117 0.399 50.000 ( 71 CB | 71 CA | 71 C ) 114.421 109.075 5.346 2.177 250.000 ( 76 HN | 76 N | 76 CA ) 126.039 119.237 6.802 0.705 50.000 ( 76 N | 76 CA | 76 HA ) 94.672 108.051 -13.379 2.726 50.000 ( 76 N | 76 CA | 76 CB ) 117.466 110.476 6.990 3.721 250.000 ( 76 N | 76 CA | 76 C ) 120.827 111.140 9.687 7.147 250.000 ( 76 HA | 76 CA | 76 C ) 96.123 108.991 -12.868 2.522 50.000 ( 76 CA | 76 CB | 76 HB2 ) 103.573 109.283 -5.710 0.497 50.000 ( 76 CB | 76 CA | 76 C ) 115.443 110.109 5.333 2.166 250.000 ( 75 C | 76 N | 76 HN ) 112.549 119.249 -6.700 0.684 50.000 ( 87 N | 87 CA | 87 C ) 105.994 111.140 -5.145 2.016 250.000 ( 89 N | 89 CA | 89 C ) 104.374 111.140 -6.765 3.485 250.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.895 120.002 -5.107 0.397 50.000 ( 93 CA | 93 CB | 93 HB1 ) 103.416 109.283 -5.867 0.524 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.173 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.17306 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 168.295 180.000 11.705 4.174 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.405 180.000 -5.595 0.954 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.521 180.000 5.479 0.914 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -171.703 180.000 -8.297 2.097 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 170.041 180.000 9.959 3.021 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.884 180.000 -5.116 0.797 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.158 180.000 5.842 1.040 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 173.155 180.000 6.845 1.427 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.746 180.000 7.254 1.603 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 172.098 180.000 7.902 1.902 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.421 180.000 7.579 1.750 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.301 180.000 7.699 1.806 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.485 180.000 7.515 1.721 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.835 180.000 -6.165 1.158 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.826 180.000 5.174 0.816 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.965 180.000 7.035 1.508 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 172.988 180.000 7.012 1.498 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.459 180.000 6.541 1.303 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.542 180.000 -6.458 1.270 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.412 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41241 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($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 4803 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4803 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 177660 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3531.581 grad(E)=2.586 E(BOND)=53.917 E(ANGL)=215.973 | | E(DIHE)=447.397 E(IMPR)=70.451 E(VDW )=-498.540 E(ELEC)=-3859.946 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=29.486 | | 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 | ------------------------------------------------------------------------------- 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 4803 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_17.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= 4803 current= 0 HEAP: maximum use= 2479791 current use= 822672 X-PLOR: total CPU time= 2792.3399 s X-PLOR: entry time at 00:05:48 27-Dec-04 X-PLOR: exit time at 00:52:22 27-Dec-04