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: 28-Dec-04 09:23:11 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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/9a/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:28-Dec-04 01:57:53 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/9a/analyzed_input/analyzed_9.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2857.7 COOR>REMARK E-NOE_restraints: 29.4245 COOR>REMARK E-CDIH_restraints: 2.34008 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.126822E-02 COOR>REMARK RMS-CDIH_restraints: 0.516466 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 1 3 19 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:28-Dec-04 08:58:14 created by user: COOR>ATOM 1 HA MET 1 2.472 -0.990 -1.404 1.00 0.00 COOR>ATOM 2 CB MET 1 1.140 0.363 -2.402 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 20:33:07 $ X-PLOR>!$RCSfile: waterrefine9.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 46.876000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.304000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.932000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.333000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.404000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.946000 X-PLOR>evaluate ($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= 1692(MAXA= 36000) NBOND= 1711(MAXB= 36000) NTHETA= 3069(MAXT= 36000) NGRP= 109(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= 2340(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 325(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= 1770(MAXA= 36000) NBOND= 1763(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 135(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= 2418(MAXA= 36000) NBOND= 2195(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 351(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= 1776(MAXA= 36000) NBOND= 1767(MAXB= 36000) NTHETA= 3097(MAXT= 36000) NGRP= 137(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 2028(MAXA= 36000) NBOND= 1935(MAXB= 36000) NTHETA= 3181(MAXT= 36000) NGRP= 221(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= 2676(MAXA= 36000) NBOND= 2367(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 437(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= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(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= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(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= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(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= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(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= 2340(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 325(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= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(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= 2991(MAXA= 36000) NBOND= 2577(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 542(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= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(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= 2991(MAXA= 36000) NBOND= 2577(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 542(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= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(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= 2991(MAXA= 36000) NBOND= 2577(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 542(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= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(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= 2991(MAXA= 36000) NBOND= 2577(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 542(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= 2484(MAXA= 36000) NBOND= 2239(MAXB= 36000) NTHETA= 3333(MAXT= 36000) NGRP= 373(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= 3132(MAXA= 36000) NBOND= 2671(MAXB= 36000) NTHETA= 3549(MAXT= 36000) NGRP= 589(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= 2703(MAXA= 36000) NBOND= 2385(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 446(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= 3351(MAXA= 36000) NBOND= 2817(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 662(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= 2742(MAXA= 36000) NBOND= 2411(MAXB= 36000) NTHETA= 3419(MAXT= 36000) NGRP= 459(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= 3390(MAXA= 36000) NBOND= 2843(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 675(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= 2940(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 525(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= 3588(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 3701(MAXT= 36000) NGRP= 741(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= 2970(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 3495(MAXT= 36000) NGRP= 535(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= 3618(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 751(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= 3120(MAXA= 36000) NBOND= 2663(MAXB= 36000) NTHETA= 3545(MAXT= 36000) NGRP= 585(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= 3768(MAXA= 36000) NBOND= 3095(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 801(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= 3210(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 615(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= 3858(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 3791(MAXT= 36000) NGRP= 831(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= 3417(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 684(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= 4065(MAXA= 36000) NBOND= 3293(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 900(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= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 3555(MAXA= 36000) NBOND= 2953(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 730(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= 4203(MAXA= 36000) NBOND= 3385(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3813(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 3776(MAXT= 36000) NGRP= 816(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= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(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= 4014(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 883(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= 4662(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4059(MAXT= 36000) NGRP= 1099(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= 4080(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 905(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= 4728(MAXA= 36000) NBOND= 3735(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 1121(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= 4263(MAXA= 36000) NBOND= 3425(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 966(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= 4911(MAXA= 36000) NBOND= 3857(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 1182(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= 4338(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 991(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= 4986(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1207(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= 4539(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1058(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= 5187(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1274(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= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(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= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(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= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(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= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(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= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 5289(MAXA= 36000) NBOND= 4109(MAXB= 36000) NTHETA= 4268(MAXT= 36000) NGRP= 1308(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= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(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= 5292(MAXA= 36000) NBOND= 4111(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1309(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= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(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= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(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= 4839(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 4118(MAXT= 36000) NGRP= 1158(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= 5487(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4334(MAXT= 36000) NGRP= 1374(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= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(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= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(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= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(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= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(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= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(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= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(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= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(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= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(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 4860 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/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4860 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 4860 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4860 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3183 atoms have been selected out of 4860 SELRPN: 3183 atoms have been selected out of 4860 SELRPN: 3183 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4860 SELRPN: 1677 atoms have been selected out of 4860 SELRPN: 1677 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9549 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 473983 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8565.462 grad(E)=21.763 E(BOND)=574.145 E(ANGL)=195.704 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=974.551 E(ELEC)=-11069.014 | | E(HARM)=0.000 E(CDIH)=2.340 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8653.161 grad(E)=20.945 E(BOND)=579.139 E(ANGL)=203.014 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=966.762 E(ELEC)=-11161.227 | | E(HARM)=0.000 E(CDIH)=2.340 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8769.571 grad(E)=20.682 E(BOND)=658.407 E(ANGL)=315.811 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=943.854 E(ELEC)=-11446.795 | | E(HARM)=0.000 E(CDIH)=2.340 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= 0.0003 ----------------------- | Etotal =-8918.622 grad(E)=20.104 E(BOND)=771.166 E(ANGL)=246.447 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=924.852 E(ELEC)=-11620.238 | | E(HARM)=0.000 E(CDIH)=2.340 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8982.451 grad(E)=20.266 E(BOND)=979.228 E(ANGL)=204.017 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=904.248 E(ELEC)=-11829.096 | | E(HARM)=0.000 E(CDIH)=2.340 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9186.947 grad(E)=20.070 E(BOND)=1016.019 E(ANGL)=205.962 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=908.392 E(ELEC)=-12076.472 | | E(HARM)=0.000 E(CDIH)=2.340 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9319.802 grad(E)=20.965 E(BOND)=1288.554 E(ANGL)=223.867 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=928.774 E(ELEC)=-12520.149 | | E(HARM)=0.000 E(CDIH)=2.340 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9652.457 grad(E)=22.374 E(BOND)=1148.180 E(ANGL)=276.766 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=974.836 E(ELEC)=-12811.390 | | E(HARM)=0.000 E(CDIH)=2.340 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9652.558 grad(E)=22.288 E(BOND)=1148.476 E(ANGL)=272.785 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=973.576 E(ELEC)=-12806.546 | | E(HARM)=0.000 E(CDIH)=2.340 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9991.129 grad(E)=21.315 E(BOND)=1130.689 E(ANGL)=272.101 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1023.780 E(ELEC)=-13176.851 | | E(HARM)=0.000 E(CDIH)=2.340 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9994.332 grad(E)=21.047 E(BOND)=1122.030 E(ANGL)=253.154 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1017.276 E(ELEC)=-13145.943 | | E(HARM)=0.000 E(CDIH)=2.340 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10125.398 grad(E)=20.376 E(BOND)=915.132 E(ANGL)=235.317 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1007.071 E(ELEC)=-13042.070 | | E(HARM)=0.000 E(CDIH)=2.340 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10129.786 grad(E)=20.108 E(BOND)=938.038 E(ANGL)=222.684 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1008.362 E(ELEC)=-13058.021 | | E(HARM)=0.000 E(CDIH)=2.340 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10191.192 grad(E)=19.866 E(BOND)=859.482 E(ANGL)=207.391 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1006.317 E(ELEC)=-13023.534 | | E(HARM)=0.000 E(CDIH)=2.340 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10207.336 grad(E)=20.044 E(BOND)=812.322 E(ANGL)=210.761 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1005.028 E(ELEC)=-12994.599 | | E(HARM)=0.000 E(CDIH)=2.340 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10259.155 grad(E)=20.227 E(BOND)=753.877 E(ANGL)=284.785 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=995.058 E(ELEC)=-13052.027 | | E(HARM)=0.000 E(CDIH)=2.340 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10261.883 grad(E)=20.030 E(BOND)=762.412 E(ANGL)=261.449 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=996.648 E(ELEC)=-13041.543 | | E(HARM)=0.000 E(CDIH)=2.340 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10346.792 grad(E)=19.947 E(BOND)=721.721 E(ANGL)=257.063 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=992.393 E(ELEC)=-13077.121 | | E(HARM)=0.000 E(CDIH)=2.340 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10430.654 grad(E)=20.469 E(BOND)=720.050 E(ANGL)=257.484 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=993.336 E(ELEC)=-13160.675 | | E(HARM)=0.000 E(CDIH)=2.340 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10627.139 grad(E)=20.573 E(BOND)=838.620 E(ANGL)=230.637 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=978.965 E(ELEC)=-13434.513 | | E(HARM)=0.000 E(CDIH)=2.340 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10632.663 grad(E)=20.839 E(BOND)=878.209 E(ANGL)=240.008 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=979.326 E(ELEC)=-13489.358 | | E(HARM)=0.000 E(CDIH)=2.340 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10655.761 grad(E)=21.295 E(BOND)=1228.240 E(ANGL)=281.035 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=961.365 E(ELEC)=-13885.554 | | E(HARM)=0.000 E(CDIH)=2.340 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10741.297 grad(E)=19.901 E(BOND)=1022.532 E(ANGL)=210.935 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=966.507 E(ELEC)=-13700.423 | | E(HARM)=0.000 E(CDIH)=2.340 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10776.478 grad(E)=19.801 E(BOND)=972.281 E(ANGL)=209.630 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=964.155 E(ELEC)=-13681.696 | | E(HARM)=0.000 E(CDIH)=2.340 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10803.948 grad(E)=19.963 E(BOND)=908.258 E(ANGL)=214.012 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=960.175 E(ELEC)=-13645.545 | | E(HARM)=0.000 E(CDIH)=2.340 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 | ------------------------------------------------------------------------------- NBONDS: found 474338 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10842.408 grad(E)=20.431 E(BOND)=856.667 E(ANGL)=261.742 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=975.219 E(ELEC)=-13695.187 | | E(HARM)=0.000 E(CDIH)=2.340 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10849.908 grad(E)=20.034 E(BOND)=867.542 E(ANGL)=234.013 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=970.446 E(ELEC)=-13681.061 | | E(HARM)=0.000 E(CDIH)=2.340 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10914.380 grad(E)=20.027 E(BOND)=839.394 E(ANGL)=245.904 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=992.915 E(ELEC)=-13751.746 | | E(HARM)=0.000 E(CDIH)=2.340 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10926.180 grad(E)=20.272 E(BOND)=839.974 E(ANGL)=263.904 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1012.008 E(ELEC)=-13801.219 | | E(HARM)=0.000 E(CDIH)=2.340 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10973.234 grad(E)=20.190 E(BOND)=812.560 E(ANGL)=226.142 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1029.401 E(ELEC)=-13800.489 | | E(HARM)=0.000 E(CDIH)=2.340 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10980.401 grad(E)=19.883 E(BOND)=816.906 E(ANGL)=219.930 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1024.291 E(ELEC)=-13800.679 | | E(HARM)=0.000 E(CDIH)=2.340 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11018.658 grad(E)=19.794 E(BOND)=826.719 E(ANGL)=215.703 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1030.759 E(ELEC)=-13850.991 | | E(HARM)=0.000 E(CDIH)=2.340 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11074.942 grad(E)=20.160 E(BOND)=917.814 E(ANGL)=232.376 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1061.882 E(ELEC)=-14046.166 | | E(HARM)=0.000 E(CDIH)=2.340 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= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11083.992 grad(E)=20.852 E(BOND)=1101.579 E(ANGL)=267.427 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1117.427 E(ELEC)=-14329.577 | | E(HARM)=0.000 E(CDIH)=2.340 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= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11128.308 grad(E)=19.994 E(BOND)=993.634 E(ANGL)=226.639 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1087.249 E(ELEC)=-14194.981 | | E(HARM)=0.000 E(CDIH)=2.340 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11187.039 grad(E)=19.865 E(BOND)=915.327 E(ANGL)=213.084 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1101.665 E(ELEC)=-14176.267 | | E(HARM)=0.000 E(CDIH)=2.340 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11195.864 grad(E)=20.084 E(BOND)=883.608 E(ANGL)=216.761 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1110.477 E(ELEC)=-14165.862 | | E(HARM)=0.000 E(CDIH)=2.340 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11255.803 grad(E)=19.985 E(BOND)=848.595 E(ANGL)=234.316 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1138.932 E(ELEC)=-14236.797 | | E(HARM)=0.000 E(CDIH)=2.340 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11257.457 grad(E)=19.885 E(BOND)=849.422 E(ANGL)=226.288 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1134.601 E(ELEC)=-14226.918 | | E(HARM)=0.000 E(CDIH)=2.340 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11301.442 grad(E)=19.787 E(BOND)=802.241 E(ANGL)=229.748 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1123.105 E(ELEC)=-14215.687 | | E(HARM)=0.000 E(CDIH)=2.340 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 | ------------------------------------------------------------------------------- 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 4860 X-PLOR> vector do (refx=x) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 474887 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 =-11301.442 grad(E)=19.787 E(BOND)=802.241 E(ANGL)=229.748 | | E(DIHE)=701.819 E(IMPR)=25.568 E(VDW )=1123.105 E(ELEC)=-14215.687 | | E(HARM)=0.000 E(CDIH)=2.340 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11321.059 grad(E)=19.447 E(BOND)=785.756 E(ANGL)=228.763 | | E(DIHE)=701.772 E(IMPR)=25.504 E(VDW )=1121.413 E(ELEC)=-14215.976 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=29.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11482.324 grad(E)=16.448 E(BOND)=651.535 E(ANGL)=220.570 | | E(DIHE)=701.342 E(IMPR)=24.945 E(VDW )=1106.601 E(ELEC)=-14218.573 | | E(HARM)=0.046 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=28.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11882.516 grad(E)=7.930 E(BOND)=364.383 E(ANGL)=197.050 | | E(DIHE)=699.059 E(IMPR)=22.225 E(VDW )=1036.925 E(ELEC)=-14232.627 | | E(HARM)=1.570 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=26.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12027.599 grad(E)=5.223 E(BOND)=303.655 E(ANGL)=189.106 | | E(DIHE)=698.068 E(IMPR)=19.075 E(VDW )=991.872 E(ELEC)=-14257.842 | | E(HARM)=2.014 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=24.652 | | 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= 0.0002 ----------------------- | Etotal =-12059.654 grad(E)=6.975 E(BOND)=325.527 E(ANGL)=189.250 | | E(DIHE)=696.879 E(IMPR)=46.807 E(VDW )=942.960 E(ELEC)=-14288.379 | | E(HARM)=3.296 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=21.998 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12150.576 grad(E)=6.165 E(BOND)=348.560 E(ANGL)=157.821 | | E(DIHE)=694.686 E(IMPR)=137.911 E(VDW )=855.653 E(ELEC)=-14371.657 | | E(HARM)=7.164 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=16.199 | | 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 474996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0040 ----------------------- | Etotal =-1576.186 grad(E)=85.848 E(BOND)=9690.769 E(ANGL)=1849.884 | | E(DIHE)=688.307 E(IMPR)=329.920 E(VDW )=606.209 E(ELEC)=-15111.900 | | E(HARM)=195.957 E(CDIH)=168.873 E(NCS )=0.000 E(NOE )=5.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12323.703 grad(E)=4.877 E(BOND)=342.456 E(ANGL)=154.699 | | E(DIHE)=691.260 E(IMPR)=118.377 E(VDW )=780.514 E(ELEC)=-14440.292 | | E(HARM)=13.646 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=11.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-12333.827 grad(E)=6.261 E(BOND)=368.903 E(ANGL)=160.678 | | E(DIHE)=690.252 E(IMPR)=115.734 E(VDW )=760.555 E(ELEC)=-14461.375 | | E(HARM)=16.366 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=10.549 | | 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= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-12408.319 grad(E)=8.651 E(BOND)=435.993 E(ANGL)=203.493 | | E(DIHE)=685.599 E(IMPR)=104.169 E(VDW )=676.744 E(ELEC)=-14564.648 | | E(HARM)=35.843 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=6.476 | | 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= 12 ------ stepsize= -0.0002 ----------------------- | Etotal =-12443.287 grad(E)=5.048 E(BOND)=368.989 E(ANGL)=178.198 | | E(DIHE)=687.164 E(IMPR)=105.745 E(VDW )=703.174 E(ELEC)=-14527.802 | | E(HARM)=27.618 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12541.847 grad(E)=3.163 E(BOND)=330.461 E(ANGL)=191.741 | | E(DIHE)=684.793 E(IMPR)=102.487 E(VDW )=669.344 E(ELEC)=-14570.106 | | E(HARM)=38.318 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12564.970 grad(E)=4.139 E(BOND)=335.321 E(ANGL)=210.240 | | E(DIHE)=683.096 E(IMPR)=102.448 E(VDW )=647.490 E(ELEC)=-14601.762 | | E(HARM)=47.937 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=6.134 | | 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= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12626.527 grad(E)=4.997 E(BOND)=327.485 E(ANGL)=241.312 | | E(DIHE)=680.036 E(IMPR)=103.704 E(VDW )=614.918 E(ELEC)=-14671.820 | | E(HARM)=68.399 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=5.923 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12631.381 grad(E)=3.844 E(BOND)=315.316 E(ANGL)=232.540 | | E(DIHE)=680.668 E(IMPR)=102.978 E(VDW )=621.097 E(ELEC)=-14657.086 | | E(HARM)=63.649 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=5.937 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12693.951 grad(E)=3.624 E(BOND)=301.118 E(ANGL)=234.829 | | E(DIHE)=678.949 E(IMPR)=105.091 E(VDW )=604.155 E(ELEC)=-14704.198 | | E(HARM)=78.628 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=6.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12695.598 grad(E)=4.180 E(BOND)=305.458 E(ANGL)=237.195 | | E(DIHE)=678.631 E(IMPR)=105.736 E(VDW )=601.319 E(ELEC)=-14713.108 | | E(HARM)=81.809 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=6.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12764.857 grad(E)=3.722 E(BOND)=305.184 E(ANGL)=251.046 | | E(DIHE)=676.402 E(IMPR)=111.912 E(VDW )=577.582 E(ELEC)=-14803.687 | | E(HARM)=108.377 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=6.229 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12765.275 grad(E)=3.970 E(BOND)=308.426 E(ANGL)=253.467 | | E(DIHE)=676.229 E(IMPR)=112.572 E(VDW )=575.905 E(ELEC)=-14811.244 | | E(HARM)=110.876 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=6.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12805.540 grad(E)=4.687 E(BOND)=335.800 E(ANGL)=263.999 | | E(DIHE)=675.168 E(IMPR)=115.105 E(VDW )=560.424 E(ELEC)=-14905.488 | | E(HARM)=141.202 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(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 =-12812.502 grad(E)=3.263 E(BOND)=314.733 E(ANGL)=258.190 | | E(DIHE)=675.440 E(IMPR)=114.095 E(VDW )=564.089 E(ELEC)=-14879.314 | | E(HARM)=132.125 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=6.564 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-12864.323 grad(E)=2.629 E(BOND)=307.159 E(ANGL)=245.102 | | E(DIHE)=675.236 E(IMPR)=112.546 E(VDW )=562.589 E(ELEC)=-14918.678 | | E(HARM)=143.418 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=6.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12875.296 grad(E)=3.945 E(BOND)=319.651 E(ANGL)=241.312 | | E(DIHE)=675.119 E(IMPR)=111.929 E(VDW )=562.312 E(ELEC)=-14946.899 | | E(HARM)=152.474 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=7.398 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12937.858 grad(E)=3.932 E(BOND)=331.636 E(ANGL)=236.537 | | E(DIHE)=675.127 E(IMPR)=109.435 E(VDW )=563.618 E(ELEC)=-15041.063 | | E(HARM)=177.162 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=8.547 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12937.862 grad(E)=3.900 E(BOND)=331.185 E(ANGL)=236.458 | | E(DIHE)=675.126 E(IMPR)=109.445 E(VDW )=563.589 E(ELEC)=-15040.271 | | E(HARM)=176.933 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=8.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12983.378 grad(E)=3.901 E(BOND)=353.953 E(ANGL)=236.576 | | E(DIHE)=674.313 E(IMPR)=108.393 E(VDW )=557.852 E(ELEC)=-15134.778 | | E(HARM)=208.908 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=9.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-12984.349 grad(E)=3.515 E(BOND)=346.440 E(ANGL)=235.261 | | E(DIHE)=674.414 E(IMPR)=108.403 E(VDW )=558.323 E(ELEC)=-15122.857 | | E(HARM)=204.574 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=9.448 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13026.219 grad(E)=3.281 E(BOND)=331.896 E(ANGL)=229.740 | | E(DIHE)=673.474 E(IMPR)=105.974 E(VDW )=555.940 E(ELEC)=-15155.388 | | E(HARM)=220.944 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=9.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13026.306 grad(E)=3.133 E(BOND)=330.979 E(ANGL)=229.735 | | E(DIHE)=673.515 E(IMPR)=106.063 E(VDW )=556.011 E(ELEC)=-15153.974 | | E(HARM)=220.188 E(CDIH)=1.207 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13071.868 grad(E)=2.491 E(BOND)=321.007 E(ANGL)=229.359 | | E(DIHE)=672.868 E(IMPR)=102.563 E(VDW )=559.366 E(ELEC)=-15205.674 | | E(HARM)=236.924 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=10.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13078.536 grad(E)=3.487 E(BOND)=327.614 E(ANGL)=233.392 | | E(DIHE)=672.527 E(IMPR)=101.155 E(VDW )=561.903 E(ELEC)=-15234.634 | | E(HARM)=247.194 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=10.991 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13130.092 grad(E)=3.422 E(BOND)=304.762 E(ANGL)=229.265 | | E(DIHE)=671.070 E(IMPR)=95.223 E(VDW )=570.254 E(ELEC)=-15277.925 | | E(HARM)=263.831 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=11.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-13130.097 grad(E)=3.388 E(BOND)=304.640 E(ANGL)=229.190 | | E(DIHE)=671.084 E(IMPR)=95.268 E(VDW )=570.155 E(ELEC)=-15277.484 | | E(HARM)=263.644 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=11.660 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13175.022 grad(E)=3.405 E(BOND)=288.925 E(ANGL)=221.591 | | E(DIHE)=669.452 E(IMPR)=91.744 E(VDW )=575.927 E(ELEC)=-15305.303 | | E(HARM)=269.521 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=11.734 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13175.361 grad(E)=3.114 E(BOND)=287.374 E(ANGL)=221.426 | | E(DIHE)=669.575 E(IMPR)=91.945 E(VDW )=575.372 E(ELEC)=-15303.077 | | E(HARM)=268.954 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=11.717 | | 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= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13216.582 grad(E)=2.785 E(BOND)=301.624 E(ANGL)=222.507 | | E(DIHE)=668.737 E(IMPR)=88.897 E(VDW )=579.762 E(ELEC)=-15362.271 | | E(HARM)=271.767 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=11.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13216.880 grad(E)=3.030 E(BOND)=305.367 E(ANGL)=223.362 | | E(DIHE)=668.662 E(IMPR)=88.686 E(VDW )=580.269 E(ELEC)=-15367.767 | | E(HARM)=272.120 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=11.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13258.936 grad(E)=2.763 E(BOND)=325.824 E(ANGL)=219.106 | | E(DIHE)=667.459 E(IMPR)=86.104 E(VDW )=585.904 E(ELEC)=-15428.277 | | E(HARM)=272.509 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=11.121 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13259.151 grad(E)=2.968 E(BOND)=329.521 E(ANGL)=219.384 | | E(DIHE)=667.368 E(IMPR)=85.953 E(VDW )=586.441 E(ELEC)=-15432.934 | | E(HARM)=272.628 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=11.100 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13531.779 grad(E)=3.033 E(BOND)=329.521 E(ANGL)=219.384 | | E(DIHE)=667.368 E(IMPR)=85.953 E(VDW )=586.441 E(ELEC)=-15432.934 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=11.100 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13540.547 grad(E)=2.345 E(BOND)=322.816 E(ANGL)=217.410 | | E(DIHE)=667.220 E(IMPR)=86.024 E(VDW )=586.339 E(ELEC)=-15432.674 | | E(HARM)=0.005 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=11.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13552.047 grad(E)=2.145 E(BOND)=315.799 E(ANGL)=212.766 | | E(DIHE)=666.777 E(IMPR)=86.303 E(VDW )=586.064 E(ELEC)=-15431.877 | | E(HARM)=0.090 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=10.892 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13567.815 grad(E)=1.624 E(BOND)=309.110 E(ANGL)=207.326 | | E(DIHE)=666.518 E(IMPR)=86.708 E(VDW )=586.341 E(ELEC)=-15435.747 | | E(HARM)=0.212 E(CDIH)=1.023 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13574.832 grad(E)=2.477 E(BOND)=310.192 E(ANGL)=202.817 | | E(DIHE)=666.217 E(IMPR)=87.430 E(VDW )=586.795 E(ELEC)=-15440.567 | | E(HARM)=0.519 E(CDIH)=1.299 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13602.691 grad(E)=2.169 E(BOND)=306.270 E(ANGL)=199.056 | | E(DIHE)=665.980 E(IMPR)=88.838 E(VDW )=587.866 E(ELEC)=-15464.044 | | E(HARM)=1.556 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=10.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13604.041 grad(E)=2.675 E(BOND)=309.099 E(ANGL)=199.635 | | E(DIHE)=665.937 E(IMPR)=89.416 E(VDW )=588.254 E(ELEC)=-15470.472 | | E(HARM)=1.973 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=9.949 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13632.876 grad(E)=2.364 E(BOND)=312.837 E(ANGL)=203.795 | | E(DIHE)=665.048 E(IMPR)=93.678 E(VDW )=586.325 E(ELEC)=-15511.383 | | E(HARM)=4.645 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=9.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13632.879 grad(E)=2.341 E(BOND)=312.622 E(ANGL)=203.690 | | E(DIHE)=665.056 E(IMPR)=93.627 E(VDW )=586.338 E(ELEC)=-15510.994 | | E(HARM)=4.613 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=9.533 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13655.430 grad(E)=2.264 E(BOND)=319.190 E(ANGL)=207.113 | | E(DIHE)=664.145 E(IMPR)=96.924 E(VDW )=586.244 E(ELEC)=-15547.172 | | E(HARM)=7.438 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=9.145 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13655.444 grad(E)=2.322 E(BOND)=319.782 E(ANGL)=207.293 | | E(DIHE)=664.122 E(IMPR)=97.020 E(VDW )=586.250 E(ELEC)=-15548.102 | | E(HARM)=7.524 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=9.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13680.835 grad(E)=2.134 E(BOND)=325.738 E(ANGL)=212.707 | | E(DIHE)=662.977 E(IMPR)=99.083 E(VDW )=590.076 E(ELEC)=-15592.668 | | E(HARM)=11.246 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=8.858 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13681.367 grad(E)=2.461 E(BOND)=329.493 E(ANGL)=214.215 | | E(DIHE)=662.788 E(IMPR)=99.467 E(VDW )=590.777 E(ELEC)=-15600.114 | | E(HARM)=11.981 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=8.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13710.802 grad(E)=2.367 E(BOND)=330.822 E(ANGL)=221.685 | | E(DIHE)=661.192 E(IMPR)=100.984 E(VDW )=597.186 E(ELEC)=-15650.317 | | E(HARM)=17.953 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=8.627 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13711.359 grad(E)=2.711 E(BOND)=333.981 E(ANGL)=223.672 | | E(DIHE)=660.945 E(IMPR)=101.259 E(VDW )=598.280 E(ELEC)=-15658.282 | | E(HARM)=19.064 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=8.608 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13745.010 grad(E)=2.621 E(BOND)=330.519 E(ANGL)=230.455 | | E(DIHE)=659.143 E(IMPR)=101.961 E(VDW )=606.985 E(ELEC)=-15712.252 | | E(HARM)=28.192 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=8.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13745.505 grad(E)=2.952 E(BOND)=332.978 E(ANGL)=232.198 | | E(DIHE)=658.907 E(IMPR)=102.108 E(VDW )=608.262 E(ELEC)=-15719.695 | | E(HARM)=29.642 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13782.275 grad(E)=2.571 E(BOND)=333.006 E(ANGL)=243.888 | | E(DIHE)=657.042 E(IMPR)=103.514 E(VDW )=617.568 E(ELEC)=-15790.401 | | E(HARM)=42.775 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=8.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13782.459 grad(E)=2.748 E(BOND)=334.859 E(ANGL)=245.262 | | E(DIHE)=656.911 E(IMPR)=103.678 E(VDW )=618.331 E(ELEC)=-15795.827 | | E(HARM)=43.912 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=8.353 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13818.102 grad(E)=2.771 E(BOND)=336.272 E(ANGL)=249.683 | | E(DIHE)=655.227 E(IMPR)=103.421 E(VDW )=625.806 E(ELEC)=-15857.130 | | E(HARM)=58.011 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=8.478 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13818.594 grad(E)=3.106 E(BOND)=339.544 E(ANGL)=250.999 | | E(DIHE)=655.021 E(IMPR)=103.464 E(VDW )=626.882 E(ELEC)=-15865.303 | | E(HARM)=60.088 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=8.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13860.396 grad(E)=2.653 E(BOND)=334.360 E(ANGL)=247.264 | | E(DIHE)=653.901 E(IMPR)=103.267 E(VDW )=638.335 E(ELEC)=-15926.851 | | E(HARM)=78.270 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=8.658 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13861.477 grad(E)=3.087 E(BOND)=338.441 E(ANGL)=247.701 | | E(DIHE)=653.706 E(IMPR)=103.329 E(VDW )=640.655 E(ELEC)=-15938.614 | | E(HARM)=82.094 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=8.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13902.601 grad(E)=3.107 E(BOND)=339.073 E(ANGL)=240.988 | | E(DIHE)=653.387 E(IMPR)=102.220 E(VDW )=656.410 E(ELEC)=-16012.258 | | E(HARM)=106.705 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=9.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13902.639 grad(E)=3.014 E(BOND)=338.138 E(ANGL)=240.960 | | E(DIHE)=653.395 E(IMPR)=102.236 E(VDW )=655.914 E(ELEC)=-16010.054 | | E(HARM)=105.908 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=9.048 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13935.614 grad(E)=3.210 E(BOND)=337.097 E(ANGL)=237.278 | | E(DIHE)=652.767 E(IMPR)=101.479 E(VDW )=670.959 E(ELEC)=-16078.595 | | E(HARM)=131.478 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=9.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13936.553 grad(E)=2.722 E(BOND)=333.194 E(ANGL)=236.770 | | E(DIHE)=652.851 E(IMPR)=101.515 E(VDW )=668.690 E(ELEC)=-16068.759 | | E(HARM)=127.582 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=9.594 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13965.860 grad(E)=2.334 E(BOND)=333.433 E(ANGL)=231.015 | | E(DIHE)=652.345 E(IMPR)=100.822 E(VDW )=676.997 E(ELEC)=-16118.567 | | E(HARM)=145.626 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=9.964 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13965.984 grad(E)=2.488 E(BOND)=334.858 E(ANGL)=230.937 | | E(DIHE)=652.312 E(IMPR)=100.802 E(VDW )=677.615 E(ELEC)=-16122.054 | | E(HARM)=146.955 E(CDIH)=2.597 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13990.675 grad(E)=2.315 E(BOND)=342.868 E(ANGL)=226.488 | | E(DIHE)=652.382 E(IMPR)=99.178 E(VDW )=682.356 E(ELEC)=-16169.371 | | E(HARM)=163.277 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=10.181 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13990.677 grad(E)=2.333 E(BOND)=343.062 E(ANGL)=226.489 | | E(DIHE)=652.382 E(IMPR)=99.169 E(VDW )=682.396 E(ELEC)=-16169.728 | | E(HARM)=163.406 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=10.182 | | 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 475995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14009.863 grad(E)=2.368 E(BOND)=347.857 E(ANGL)=226.196 | | E(DIHE)=651.904 E(IMPR)=97.964 E(VDW )=686.532 E(ELEC)=-16210.258 | | E(HARM)=177.988 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=10.355 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-14010.122 grad(E)=2.112 E(BOND)=345.659 E(ANGL)=225.850 | | E(DIHE)=651.950 E(IMPR)=98.048 E(VDW )=686.071 E(ELEC)=-16206.055 | | E(HARM)=176.419 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=10.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14029.759 grad(E)=1.686 E(BOND)=338.578 E(ANGL)=225.960 | | E(DIHE)=651.357 E(IMPR)=97.075 E(VDW )=690.240 E(ELEC)=-16231.480 | | E(HARM)=186.381 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=10.463 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14030.864 grad(E)=2.089 E(BOND)=339.798 E(ANGL)=226.934 | | E(DIHE)=651.187 E(IMPR)=96.892 E(VDW )=691.579 E(ELEC)=-16239.149 | | E(HARM)=189.513 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=10.515 | | E(COUP)=0.000 E(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 =-14045.936 grad(E)=2.564 E(BOND)=334.787 E(ANGL)=227.910 | | E(DIHE)=650.452 E(IMPR)=97.110 E(VDW )=697.409 E(ELEC)=-16267.915 | | E(HARM)=201.926 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=10.315 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14047.026 grad(E)=1.996 E(BOND)=332.610 E(ANGL)=226.988 | | E(DIHE)=650.600 E(IMPR)=97.011 E(VDW )=696.138 E(ELEC)=-16261.967 | | E(HARM)=199.268 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=10.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14066.338 grad(E)=1.685 E(BOND)=328.369 E(ANGL)=231.398 | | E(DIHE)=649.451 E(IMPR)=96.598 E(VDW )=696.699 E(ELEC)=-16288.197 | | E(HARM)=207.505 E(CDIH)=1.845 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14068.392 grad(E)=2.260 E(BOND)=331.323 E(ANGL)=234.576 | | E(DIHE)=648.945 E(IMPR)=96.519 E(VDW )=697.103 E(ELEC)=-16299.993 | | E(HARM)=211.406 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=9.852 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14091.471 grad(E)=2.087 E(BOND)=336.241 E(ANGL)=241.741 | | E(DIHE)=647.007 E(IMPR)=97.467 E(VDW )=695.612 E(ELEC)=-16344.876 | | E(HARM)=223.504 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=9.610 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97921 -17.33814 -3.02455 velocity [A/ps] : 0.00866 -0.01769 -0.00933 ang. mom. [amu A/ps] : -35311.52078 90638.80220 -18038.22361 kin. ener. [Kcal/mol] : 0.13795 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97921 -17.33814 -3.02455 velocity [A/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)=-12877.230 E(kin)=1437.745 temperature=99.246 | | Etotal =-14314.976 grad(E)=2.173 E(BOND)=336.241 E(ANGL)=241.741 | | E(DIHE)=647.007 E(IMPR)=97.467 E(VDW )=695.612 E(ELEC)=-16344.876 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=9.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11555.144 E(kin)=1283.861 temperature=88.624 | | Etotal =-12839.006 grad(E)=16.389 E(BOND)=790.891 E(ANGL)=552.193 | | E(DIHE)=647.077 E(IMPR)=117.039 E(VDW )=654.068 E(ELEC)=-16116.015 | | E(HARM)=496.670 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=14.588 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12055.534 E(kin)=1235.480 temperature=85.284 | | Etotal =-13291.014 grad(E)=13.459 E(BOND)=624.381 E(ANGL)=460.697 | | E(DIHE)=646.768 E(IMPR)=111.026 E(VDW )=715.516 E(ELEC)=-16228.576 | | E(HARM)=363.649 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=12.385 | | 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 50 steps ----------------------- | E(kin)+E(total)=415.416 E(kin)=144.293 temperature=9.960 | | Etotal =339.635 grad(E)=2.273 E(BOND)=81.136 E(ANGL)=72.625 | | E(DIHE)=1.862 E(IMPR)=5.364 E(VDW )=31.542 E(ELEC)=82.015 | | E(HARM)=165.856 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=1.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11725.813 E(kin)=1443.247 temperature=99.626 | | Etotal =-13169.060 grad(E)=15.591 E(BOND)=639.952 E(ANGL)=523.149 | | E(DIHE)=646.289 E(IMPR)=114.969 E(VDW )=773.003 E(ELEC)=-16342.945 | | E(HARM)=459.981 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=11.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11622.505 E(kin)=1482.705 temperature=102.350 | | Etotal =-13105.210 grad(E)=14.667 E(BOND)=662.870 E(ANGL)=510.867 | | E(DIHE)=645.593 E(IMPR)=119.397 E(VDW )=709.508 E(ELEC)=-16262.169 | | E(HARM)=491.670 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=12.816 | | 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)=55.600 E(kin)=101.535 temperature=7.009 | | Etotal =112.631 grad(E)=1.452 E(BOND)=73.590 E(ANGL)=50.908 | | E(DIHE)=1.595 E(IMPR)=3.797 E(VDW )=28.219 E(ELEC)=65.721 | | E(HARM)=20.986 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=1.626 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11839.019 E(kin)=1359.092 temperature=93.817 | | Etotal =-13198.112 grad(E)=14.063 E(BOND)=643.625 E(ANGL)=485.782 | | E(DIHE)=646.181 E(IMPR)=115.211 E(VDW )=712.512 E(ELEC)=-16245.372 | | E(HARM)=427.660 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=12.600 | | 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 100 steps ----------------------- | E(kin)+E(total)=367.028 E(kin)=175.628 temperature=12.123 | | Etotal =269.536 grad(E)=2.001 E(BOND)=79.810 E(ANGL)=67.544 | | E(DIHE)=1.830 E(IMPR)=6.254 E(VDW )=30.077 E(ELEC)=76.190 | | E(HARM)=134.431 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=1.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11765.025 E(kin)=1523.368 temperature=105.157 | | Etotal =-13288.393 grad(E)=13.224 E(BOND)=614.453 E(ANGL)=440.496 | | E(DIHE)=654.805 E(IMPR)=116.525 E(VDW )=666.948 E(ELEC)=-16242.093 | | E(HARM)=444.394 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=13.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11747.019 E(kin)=1457.249 temperature=100.593 | | Etotal =-13204.268 grad(E)=14.271 E(BOND)=647.981 E(ANGL)=483.961 | | E(DIHE)=650.264 E(IMPR)=112.758 E(VDW )=733.878 E(ELEC)=-16283.844 | | E(HARM)=435.259 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=11.561 | | 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)=17.397 E(kin)=83.125 temperature=5.738 | | Etotal =80.800 grad(E)=1.263 E(BOND)=63.369 E(ANGL)=34.818 | | E(DIHE)=3.631 E(IMPR)=2.246 E(VDW )=46.666 E(ELEC)=39.432 | | E(HARM)=10.572 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.339 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11808.353 E(kin)=1391.811 temperature=96.076 | | Etotal =-13200.164 grad(E)=14.132 E(BOND)=645.077 E(ANGL)=485.175 | | E(DIHE)=647.542 E(IMPR)=114.394 E(VDW )=719.634 E(ELEC)=-16258.196 | | E(HARM)=430.193 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=12.254 | | 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 150 steps ----------------------- | E(kin)+E(total)=302.966 E(kin)=158.138 temperature=10.916 | | Etotal =224.984 grad(E)=1.792 E(BOND)=74.761 E(ANGL)=58.705 | | E(DIHE)=3.214 E(IMPR)=5.394 E(VDW )=37.821 E(ELEC)=68.682 | | E(HARM)=109.990 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=1.488 | | 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 476790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11831.526 E(kin)=1388.754 temperature=95.865 | | Etotal =-13220.280 grad(E)=14.698 E(BOND)=671.103 E(ANGL)=501.210 | | E(DIHE)=656.945 E(IMPR)=113.197 E(VDW )=737.336 E(ELEC)=-16345.842 | | E(HARM)=428.528 E(CDIH)=3.671 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)=-11800.648 E(kin)=1458.410 temperature=100.673 | | Etotal =-13259.058 grad(E)=14.170 E(BOND)=635.269 E(ANGL)=482.363 | | E(DIHE)=657.874 E(IMPR)=117.678 E(VDW )=710.863 E(ELEC)=-16319.115 | | E(HARM)=438.030 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=14.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.113 E(kin)=60.880 temperature=4.203 | | Etotal =58.360 grad(E)=0.757 E(BOND)=52.339 E(ANGL)=22.725 | | E(DIHE)=1.271 E(IMPR)=2.405 E(VDW )=25.833 E(ELEC)=38.486 | | E(HARM)=6.133 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=0.944 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11806.426 E(kin)=1408.461 temperature=97.225 | | Etotal =-13214.887 grad(E)=14.142 E(BOND)=642.625 E(ANGL)=484.472 | | E(DIHE)=650.125 E(IMPR)=115.215 E(VDW )=717.441 E(ELEC)=-16273.426 | | E(HARM)=432.152 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=12.765 | | 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)=262.521 E(kin)=143.227 temperature=9.887 | | Etotal =198.658 grad(E)=1.597 E(BOND)=69.963 E(ANGL)=52.109 | | E(DIHE)=5.307 E(IMPR)=5.029 E(VDW )=35.413 E(ELEC)=67.853 | | E(HARM)=95.364 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=1.633 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97552 -17.33665 -3.02323 velocity [A/ps] : -0.04431 0.00075 0.00536 ang. mom. [amu A/ps] : 51319.86508 -43724.84409-113175.20585 kin. ener. [Kcal/mol] : 0.57868 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97552 -17.33665 -3.02323 velocity [A/ps] : 0.03746 0.00864 0.01726 ang. mom. [amu A/ps] : 125423.30325 98550.16230 14183.98289 kin. ener. [Kcal/mol] : 0.51565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97552 -17.33665 -3.02323 velocity [A/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)=-10763.144 E(kin)=2885.665 temperature=199.195 | | Etotal =-13648.809 grad(E)=14.417 E(BOND)=671.103 E(ANGL)=501.210 | | E(DIHE)=656.945 E(IMPR)=113.197 E(VDW )=737.336 E(ELEC)=-16345.842 | | E(HARM)=0.000 E(CDIH)=3.671 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 476925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8814.825 E(kin)=2691.976 temperature=185.825 | | Etotal =-11506.801 grad(E)=23.671 E(BOND)=1272.815 E(ANGL)=873.208 | | E(DIHE)=657.729 E(IMPR)=137.953 E(VDW )=683.066 E(ELEC)=-16049.480 | | E(HARM)=893.892 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=17.129 | | 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)=-9580.463 E(kin)=2578.309 temperature=177.979 | | Etotal =-12158.772 grad(E)=21.211 E(BOND)=1052.826 E(ANGL)=764.867 | | E(DIHE)=660.204 E(IMPR)=123.643 E(VDW )=790.825 E(ELEC)=-16248.305 | | E(HARM)=676.547 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=15.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=631.347 E(kin)=180.139 temperature=12.435 | | Etotal =528.430 grad(E)=1.857 E(BOND)=106.165 E(ANGL)=86.774 | | E(DIHE)=1.221 E(IMPR)=7.544 E(VDW )=62.180 E(ELEC)=131.924 | | E(HARM)=291.027 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=1.302 | | 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 477647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8933.434 E(kin)=2908.878 temperature=200.798 | | Etotal =-11842.312 grad(E)=23.378 E(BOND)=1126.055 E(ANGL)=903.583 | | E(DIHE)=646.299 E(IMPR)=132.296 E(VDW )=819.802 E(ELEC)=-16264.489 | | E(HARM)=774.179 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=16.021 | | 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)=-8820.505 E(kin)=2923.802 temperature=201.828 | | Etotal =-11744.306 grad(E)=22.754 E(BOND)=1143.930 E(ANGL)=860.062 | | E(DIHE)=653.825 E(IMPR)=134.003 E(VDW )=729.516 E(ELEC)=-16107.182 | | E(HARM)=820.308 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=14.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.062 E(kin)=98.437 temperature=6.795 | | Etotal =115.282 grad(E)=1.074 E(BOND)=67.789 E(ANGL)=50.334 | | E(DIHE)=4.998 E(IMPR)=4.125 E(VDW )=48.125 E(ELEC)=93.840 | | E(HARM)=27.346 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=2.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9200.484 E(kin)=2751.055 temperature=189.903 | | Etotal =-11951.539 grad(E)=21.982 E(BOND)=1098.378 E(ANGL)=812.465 | | E(DIHE)=657.015 E(IMPR)=128.823 E(VDW )=760.170 E(ELEC)=-16177.744 | | E(HARM)=748.428 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=14.921 | | 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 100 steps ----------------------- | E(kin)+E(total)=587.230 E(kin)=225.635 temperature=15.575 | | Etotal =434.983 grad(E)=1.702 E(BOND)=100.041 E(ANGL)=85.423 | | E(DIHE)=4.838 E(IMPR)=7.987 E(VDW )=63.489 E(ELEC)=134.476 | | E(HARM)=218.835 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=2.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8901.361 E(kin)=2905.478 temperature=200.563 | | Etotal =-11806.839 grad(E)=22.392 E(BOND)=1122.131 E(ANGL)=817.616 | | E(DIHE)=649.217 E(IMPR)=128.246 E(VDW )=751.076 E(ELEC)=-16104.383 | | E(HARM)=806.440 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=15.556 | | 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)=-8942.719 E(kin)=2890.982 temperature=199.562 | | Etotal =-11833.701 grad(E)=22.484 E(BOND)=1123.877 E(ANGL)=843.950 | | E(DIHE)=648.283 E(IMPR)=127.418 E(VDW )=778.320 E(ELEC)=-16158.919 | | E(HARM)=781.811 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=15.905 | | 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)=17.807 E(kin)=73.927 temperature=5.103 | | Etotal =74.984 grad(E)=0.772 E(BOND)=64.607 E(ANGL)=39.636 | | E(DIHE)=1.636 E(IMPR)=2.889 E(VDW )=27.462 E(ELEC)=42.813 | | E(HARM)=13.324 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=0.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9114.562 E(kin)=2797.698 temperature=193.123 | | Etotal =-11912.260 grad(E)=22.150 E(BOND)=1106.878 E(ANGL)=822.960 | | E(DIHE)=654.104 E(IMPR)=128.355 E(VDW )=766.220 E(ELEC)=-16171.469 | | E(HARM)=759.555 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=15.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=494.736 E(kin)=200.284 temperature=13.825 | | Etotal =362.077 grad(E)=1.478 E(BOND)=90.598 E(ANGL)=74.892 | | E(DIHE)=5.783 E(IMPR)=6.764 E(VDW )=54.880 E(ELEC)=112.897 | | E(HARM)=179.535 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=1.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8982.001 E(kin)=2997.596 temperature=206.922 | | Etotal =-11979.596 grad(E)=21.665 E(BOND)=1062.945 E(ANGL)=799.653 | | E(DIHE)=651.273 E(IMPR)=123.781 E(VDW )=795.972 E(ELEC)=-16158.678 | | E(HARM)=721.852 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=20.466 | | 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)=-8931.265 E(kin)=2913.448 temperature=201.113 | | Etotal =-11844.713 grad(E)=22.511 E(BOND)=1128.777 E(ANGL)=839.365 | | E(DIHE)=651.629 E(IMPR)=131.984 E(VDW )=757.426 E(ELEC)=-16170.903 | | E(HARM)=795.456 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=16.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.961 E(kin)=56.438 temperature=3.896 | | Etotal =61.578 grad(E)=0.517 E(BOND)=52.886 E(ANGL)=28.280 | | E(DIHE)=3.650 E(IMPR)=3.663 E(VDW )=14.380 E(ELEC)=34.520 | | E(HARM)=27.019 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=2.330 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9068.738 E(kin)=2826.635 temperature=195.120 | | Etotal =-11895.373 grad(E)=22.240 E(BOND)=1112.353 E(ANGL)=827.061 | | E(DIHE)=653.485 E(IMPR)=129.262 E(VDW )=764.022 E(ELEC)=-16171.327 | | E(HARM)=768.531 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=15.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=435.894 E(kin)=182.739 temperature=12.614 | | Etotal =316.431 grad(E)=1.316 E(BOND)=83.337 E(ANGL)=66.760 | | E(DIHE)=5.437 E(IMPR)=6.335 E(VDW )=48.219 E(ELEC)=99.283 | | E(HARM)=156.840 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=1.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97337 -17.33831 -3.02412 velocity [A/ps] : -0.00302 -0.01920 -0.02639 ang. mom. [amu A/ps] : 1151.59221-101566.57871 -42836.42895 kin. ener. [Kcal/mol] : 0.31193 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97337 -17.33831 -3.02412 velocity [A/ps] : -0.02304 0.02357 -0.03007 ang. mom. [amu A/ps] : 206783.32916 -20192.45690 27715.56234 kin. ener. [Kcal/mol] : 0.57814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97337 -17.33831 -3.02412 velocity [A/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)=-8211.539 E(kin)=4489.910 temperature=309.935 | | Etotal =-12701.449 grad(E)=21.253 E(BOND)=1062.945 E(ANGL)=799.653 | | E(DIHE)=651.273 E(IMPR)=123.781 E(VDW )=795.972 E(ELEC)=-16158.678 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=20.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5876.183 E(kin)=4194.328 temperature=289.531 | | Etotal =-10070.511 grad(E)=29.439 E(BOND)=1727.000 E(ANGL)=1231.896 | | E(DIHE)=651.995 E(IMPR)=154.399 E(VDW )=677.425 E(ELEC)=-15762.903 | | E(HARM)=1228.856 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=14.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6855.531 E(kin)=3961.633 temperature=273.468 | | Etotal =-10817.165 grad(E)=27.244 E(BOND)=1496.353 E(ANGL)=1123.163 | | E(DIHE)=653.397 E(IMPR)=135.315 E(VDW )=774.575 E(ELEC)=-15995.821 | | E(HARM)=970.597 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=18.499 | | 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)=784.674 E(kin)=212.757 temperature=14.686 | | Etotal =690.986 grad(E)=1.732 E(BOND)=128.732 E(ANGL)=108.175 | | E(DIHE)=2.348 E(IMPR)=10.963 E(VDW )=75.503 E(ELEC)=149.666 | | E(HARM)=424.569 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=2.776 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5898.703 E(kin)=4347.870 temperature=300.130 | | Etotal =-10246.572 grad(E)=29.861 E(BOND)=1673.495 E(ANGL)=1303.610 | | E(DIHE)=650.744 E(IMPR)=152.001 E(VDW )=840.884 E(ELEC)=-15962.378 | | E(HARM)=1069.660 E(CDIH)=5.414 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)=-5846.089 E(kin)=4355.324 temperature=300.645 | | Etotal =-10201.412 grad(E)=28.978 E(BOND)=1644.781 E(ANGL)=1231.372 | | E(DIHE)=653.892 E(IMPR)=152.752 E(VDW )=766.271 E(ELEC)=-15815.816 | | E(HARM)=1140.312 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=19.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.365 E(kin)=95.614 temperature=6.600 | | Etotal =99.601 grad(E)=0.913 E(BOND)=69.150 E(ANGL)=64.866 | | E(DIHE)=3.515 E(IMPR)=1.964 E(VDW )=53.130 E(ELEC)=66.450 | | E(HARM)=37.459 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=2.176 | | 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)=-6350.810 E(kin)=4158.479 temperature=287.056 | | Etotal =-10509.288 grad(E)=28.111 E(BOND)=1570.567 E(ANGL)=1177.268 | | E(DIHE)=653.645 E(IMPR)=144.033 E(VDW )=770.423 E(ELEC)=-15905.819 | | E(HARM)=1055.454 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=18.761 | | 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 100 steps ----------------------- | E(kin)+E(total)=750.298 E(kin)=256.811 temperature=17.727 | | Etotal =581.789 grad(E)=1.634 E(BOND)=127.218 E(ANGL)=104.317 | | E(DIHE)=3.000 E(IMPR)=11.749 E(VDW )=65.414 E(ELEC)=146.657 | | E(HARM)=313.100 E(CDIH)=1.617 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 | ------------------------------------------------------------------------------- NBONDS: found 477338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5948.775 E(kin)=4327.429 temperature=298.719 | | Etotal =-10276.204 grad(E)=29.001 E(BOND)=1635.402 E(ANGL)=1199.723 | | E(DIHE)=662.975 E(IMPR)=145.324 E(VDW )=774.650 E(ELEC)=-15835.435 | | E(HARM)=1108.116 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=23.709 | | 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)=-6001.499 E(kin)=4352.286 temperature=300.435 | | Etotal =-10353.784 grad(E)=28.729 E(BOND)=1623.950 E(ANGL)=1193.364 | | E(DIHE)=657.949 E(IMPR)=141.813 E(VDW )=767.140 E(ELEC)=-15849.289 | | E(HARM)=1084.280 E(CDIH)=8.001 E(NCS )=0.000 E(NOE )=19.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.210 E(kin)=94.821 temperature=6.545 | | Etotal =98.416 grad(E)=0.753 E(BOND)=67.564 E(ANGL)=55.803 | | E(DIHE)=4.132 E(IMPR)=4.196 E(VDW )=39.259 E(ELEC)=64.710 | | E(HARM)=31.486 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6234.373 E(kin)=4223.081 temperature=291.516 | | Etotal =-10457.454 grad(E)=28.317 E(BOND)=1588.361 E(ANGL)=1182.633 | | E(DIHE)=655.079 E(IMPR)=143.293 E(VDW )=769.329 E(ELEC)=-15886.975 | | E(HARM)=1065.063 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=18.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=635.023 E(kin)=235.185 temperature=16.235 | | Etotal =483.999 grad(E)=1.433 E(BOND)=113.774 E(ANGL)=91.380 | | E(DIHE)=3.976 E(IMPR)=9.949 E(VDW )=58.042 E(ELEC)=128.237 | | E(HARM)=256.651 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=2.332 | | 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 477218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5988.866 E(kin)=4441.381 temperature=306.585 | | Etotal =-10430.247 grad(E)=27.688 E(BOND)=1512.287 E(ANGL)=1146.730 | | E(DIHE)=666.545 E(IMPR)=154.533 E(VDW )=813.766 E(ELEC)=-15815.074 | | E(HARM)=1056.255 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=26.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5996.359 E(kin)=4354.655 temperature=300.598 | | Etotal =-10351.015 grad(E)=28.723 E(BOND)=1616.394 E(ANGL)=1182.833 | | E(DIHE)=663.218 E(IMPR)=156.110 E(VDW )=790.620 E(ELEC)=-15876.848 | | E(HARM)=1088.041 E(CDIH)=9.158 E(NCS )=0.000 E(NOE )=19.460 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.624 E(kin)=69.675 temperature=4.810 | | Etotal =71.005 grad(E)=0.609 E(BOND)=66.480 E(ANGL)=40.839 | | E(DIHE)=3.126 E(IMPR)=4.542 E(VDW )=16.601 E(ELEC)=49.722 | | E(HARM)=12.150 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=3.969 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6174.869 E(kin)=4255.975 temperature=293.787 | | Etotal =-10430.844 grad(E)=28.419 E(BOND)=1595.369 E(ANGL)=1182.683 | | E(DIHE)=657.114 E(IMPR)=146.497 E(VDW )=774.651 E(ELEC)=-15884.443 | | E(HARM)=1070.807 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=18.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=559.758 E(kin)=214.344 temperature=14.796 | | Etotal =423.174 grad(E)=1.290 E(BOND)=104.693 E(ANGL)=81.729 | | E(DIHE)=5.169 E(IMPR)=10.498 E(VDW )=51.774 E(ELEC)=113.890 | | E(HARM)=222.572 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=2.844 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97597 -17.34315 -3.02314 velocity [A/ps] : 0.01635 -0.03253 -0.02055 ang. mom. [amu A/ps] : -44766.39841 -89182.92528 -96379.78793 kin. ener. [Kcal/mol] : 0.50769 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97597 -17.34315 -3.02314 velocity [A/ps] : 0.04184 0.00035 0.03884 ang. mom. [amu A/ps] :-141972.74453-130774.50104 -98076.22666 kin. ener. [Kcal/mol] : 0.94643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97597 -17.34315 -3.02314 velocity [A/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)=-5764.334 E(kin)=5722.167 temperature=394.997 | | Etotal =-11486.502 grad(E)=27.179 E(BOND)=1512.287 E(ANGL)=1146.730 | | E(DIHE)=666.545 E(IMPR)=154.533 E(VDW )=813.766 E(ELEC)=-15815.074 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=26.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2884.721 E(kin)=5626.315 temperature=388.380 | | Etotal =-8511.037 grad(E)=34.153 E(BOND)=2249.409 E(ANGL)=1544.044 | | E(DIHE)=667.832 E(IMPR)=167.017 E(VDW )=668.512 E(ELEC)=-15399.826 | | E(HARM)=1557.284 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=24.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4080.768 E(kin)=5323.680 temperature=367.489 | | Etotal =-9404.449 grad(E)=32.147 E(BOND)=1990.605 E(ANGL)=1425.718 | | E(DIHE)=667.988 E(IMPR)=152.668 E(VDW )=785.938 E(ELEC)=-15652.535 | | E(HARM)=1194.514 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=21.552 | | 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)=953.604 E(kin)=234.547 temperature=16.191 | | Etotal =829.214 grad(E)=1.633 E(BOND)=155.324 E(ANGL)=111.970 | | E(DIHE)=1.831 E(IMPR)=7.844 E(VDW )=81.046 E(ELEC)=189.320 | | E(HARM)=520.565 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=4.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2930.943 E(kin)=5779.517 temperature=398.955 | | Etotal =-8710.460 grad(E)=34.749 E(BOND)=2254.847 E(ANGL)=1657.168 | | E(DIHE)=656.671 E(IMPR)=156.488 E(VDW )=741.909 E(ELEC)=-15632.409 | | E(HARM)=1421.829 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=23.096 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2883.392 E(kin)=5807.711 temperature=400.902 | | Etotal =-8691.103 grad(E)=33.911 E(BOND)=2183.838 E(ANGL)=1575.135 | | E(DIHE)=661.411 E(IMPR)=163.440 E(VDW )=732.086 E(ELEC)=-15501.381 | | E(HARM)=1459.794 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=23.735 | | 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)=32.758 E(kin)=107.587 temperature=7.427 | | Etotal =112.605 grad(E)=0.946 E(BOND)=100.237 E(ANGL)=63.280 | | E(DIHE)=4.939 E(IMPR)=4.120 E(VDW )=33.666 E(ELEC)=66.192 | | E(HARM)=30.132 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3482.080 E(kin)=5565.695 temperature=384.196 | | Etotal =-9047.776 grad(E)=33.029 E(BOND)=2087.222 E(ANGL)=1500.427 | | E(DIHE)=664.700 E(IMPR)=158.054 E(VDW )=759.012 E(ELEC)=-15576.958 | | E(HARM)=1327.154 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=22.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=902.022 E(kin)=303.092 temperature=20.922 | | Etotal =690.907 grad(E)=1.600 E(BOND)=162.546 E(ANGL)=117.696 | | E(DIHE)=4.969 E(IMPR)=8.262 E(VDW )=67.646 E(ELEC)=160.697 | | E(HARM)=391.844 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=3.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2954.577 E(kin)=5803.582 temperature=400.617 | | Etotal =-8758.159 grad(E)=33.963 E(BOND)=2183.759 E(ANGL)=1535.812 | | E(DIHE)=661.704 E(IMPR)=157.689 E(VDW )=751.847 E(ELEC)=-15464.247 | | E(HARM)=1377.447 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=23.052 | | 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)=-3003.473 E(kin)=5798.253 temperature=400.249 | | Etotal =-8801.726 grad(E)=33.676 E(BOND)=2149.235 E(ANGL)=1551.203 | | E(DIHE)=659.923 E(IMPR)=156.742 E(VDW )=777.518 E(ELEC)=-15501.455 | | E(HARM)=1371.577 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=22.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.731 E(kin)=90.739 temperature=6.264 | | Etotal =93.047 grad(E)=0.673 E(BOND)=78.494 E(ANGL)=55.105 | | E(DIHE)=6.195 E(IMPR)=7.521 E(VDW )=15.083 E(ELEC)=67.534 | | E(HARM)=22.577 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=6.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3322.545 E(kin)=5643.215 temperature=389.547 | | Etotal =-8965.759 grad(E)=33.245 E(BOND)=2107.893 E(ANGL)=1517.352 | | E(DIHE)=663.108 E(IMPR)=157.617 E(VDW )=765.181 E(ELEC)=-15551.790 | | E(HARM)=1341.961 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=22.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=770.589 E(kin)=275.692 temperature=19.031 | | Etotal =578.424 grad(E)=1.396 E(BOND)=143.257 E(ANGL)=104.019 | | E(DIHE)=5.858 E(IMPR)=8.046 E(VDW )=56.591 E(ELEC)=141.431 | | E(HARM)=320.888 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=4.778 | | 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 477406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3051.390 E(kin)=5914.503 temperature=408.273 | | Etotal =-8965.893 grad(E)=32.733 E(BOND)=2007.283 E(ANGL)=1485.986 | | E(DIHE)=654.599 E(IMPR)=166.088 E(VDW )=786.601 E(ELEC)=-15456.704 | | E(HARM)=1355.437 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=26.673 | | 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)=-2983.106 E(kin)=5812.671 temperature=401.244 | | Etotal =-8795.778 grad(E)=33.734 E(BOND)=2145.122 E(ANGL)=1540.876 | | E(DIHE)=659.189 E(IMPR)=163.059 E(VDW )=740.719 E(ELEC)=-15470.661 | | E(HARM)=1390.536 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=25.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.406 E(kin)=87.319 temperature=6.028 | | Etotal =95.124 grad(E)=0.857 E(BOND)=77.049 E(ANGL)=60.258 | | E(DIHE)=5.840 E(IMPR)=3.663 E(VDW )=16.645 E(ELEC)=53.617 | | E(HARM)=24.061 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=2.336 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3237.685 E(kin)=5685.579 temperature=392.471 | | Etotal =-8923.264 grad(E)=33.367 E(BOND)=2117.200 E(ANGL)=1523.233 | | E(DIHE)=662.128 E(IMPR)=158.977 E(VDW )=759.065 E(ELEC)=-15531.508 | | E(HARM)=1354.105 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=23.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=683.453 E(kin)=253.565 temperature=17.503 | | Etotal =508.538 grad(E)=1.300 E(BOND)=130.904 E(ANGL)=95.533 | | E(DIHE)=6.095 E(IMPR)=7.581 E(VDW )=50.827 E(ELEC)=130.211 | | E(HARM)=278.952 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96920 -17.33797 -3.02104 velocity [A/ps] : 0.00612 -0.01283 -0.02713 ang. mom. [amu A/ps] : -86435.37368 -78267.84743 -9426.74307 kin. ener. [Kcal/mol] : 0.27248 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96920 -17.33797 -3.02104 velocity [A/ps] : -0.03590 0.00674 -0.00834 ang. mom. [amu A/ps] :-352556.55150 298279.36731-200110.19251 kin. ener. [Kcal/mol] : 0.40760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96920 -17.33797 -3.02104 velocity [A/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)=-3102.871 E(kin)=7218.459 temperature=498.284 | | Etotal =-10321.330 grad(E)=32.187 E(BOND)=2007.283 E(ANGL)=1485.986 | | E(DIHE)=654.599 E(IMPR)=166.088 E(VDW )=786.601 E(ELEC)=-15456.704 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=26.673 | | 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 478198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=257.999 E(kin)=7048.978 temperature=486.585 | | Etotal =-6790.979 grad(E)=39.049 E(BOND)=2726.596 E(ANGL)=1925.813 | | E(DIHE)=661.662 E(IMPR)=180.901 E(VDW )=586.231 E(ELEC)=-14893.232 | | E(HARM)=1984.910 E(CDIH)=12.413 E(NCS )=0.000 E(NOE )=23.727 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1280.061 E(kin)=6690.676 temperature=461.852 | | Etotal =-7970.737 grad(E)=36.693 E(BOND)=2440.034 E(ANGL)=1780.332 | | E(DIHE)=662.968 E(IMPR)=169.608 E(VDW )=737.371 E(ELEC)=-15285.151 | | E(HARM)=1484.175 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=28.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1125.862 E(kin)=244.720 temperature=16.893 | | Etotal =1052.088 grad(E)=1.754 E(BOND)=180.613 E(ANGL)=141.264 | | E(DIHE)=5.472 E(IMPR)=7.377 E(VDW )=82.731 E(ELEC)=215.361 | | E(HARM)=667.487 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=2.113 E(kin)=7113.824 temperature=491.062 | | Etotal =-7111.711 grad(E)=39.245 E(BOND)=2745.566 E(ANGL)=2018.284 | | E(DIHE)=657.581 E(IMPR)=184.954 E(VDW )=781.886 E(ELEC)=-15270.411 | | E(HARM)=1723.415 E(CDIH)=15.530 E(NCS )=0.000 E(NOE )=31.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=174.538 E(kin)=7288.929 temperature=503.149 | | Etotal =-7114.391 grad(E)=38.579 E(BOND)=2668.557 E(ANGL)=1936.098 | | E(DIHE)=659.889 E(IMPR)=176.256 E(VDW )=643.959 E(ELEC)=-15012.745 | | E(HARM)=1772.739 E(CDIH)=11.046 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)=116.125 E(kin)=102.164 temperature=7.052 | | Etotal =156.553 grad(E)=0.651 E(BOND)=84.423 E(ANGL)=63.243 | | E(DIHE)=3.349 E(IMPR)=3.864 E(VDW )=53.732 E(ELEC)=107.333 | | E(HARM)=79.632 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=3.405 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-552.762 E(kin)=6989.803 temperature=482.500 | | Etotal =-7542.564 grad(E)=37.636 E(BOND)=2554.295 E(ANGL)=1858.215 | | E(DIHE)=661.429 E(IMPR)=172.932 E(VDW )=690.665 E(ELEC)=-15148.948 | | E(HARM)=1628.457 E(CDIH)=11.344 E(NCS )=0.000 E(NOE )=29.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1081.429 E(kin)=353.043 temperature=24.370 | | Etotal =865.466 grad(E)=1.624 E(BOND)=181.466 E(ANGL)=134.326 | | E(DIHE)=4.791 E(IMPR)=6.762 E(VDW )=83.948 E(ELEC)=217.949 | | E(HARM)=496.747 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=5.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=8.816 E(kin)=7211.836 temperature=497.827 | | Etotal =-7203.020 grad(E)=37.932 E(BOND)=2570.305 E(ANGL)=1884.618 | | E(DIHE)=665.872 E(IMPR)=170.152 E(VDW )=681.923 E(ELEC)=-14922.241 | | E(HARM)=1697.765 E(CDIH)=20.271 E(NCS )=0.000 E(NOE )=28.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25.881 E(kin)=7241.761 temperature=499.893 | | Etotal =-7267.642 grad(E)=38.262 E(BOND)=2638.525 E(ANGL)=1915.026 | | E(DIHE)=661.586 E(IMPR)=169.418 E(VDW )=789.741 E(ELEC)=-15195.043 | | E(HARM)=1716.783 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=24.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.858 E(kin)=85.885 temperature=5.929 | | Etotal =92.111 grad(E)=0.688 E(BOND)=80.470 E(ANGL)=60.568 | | E(DIHE)=3.575 E(IMPR)=6.818 E(VDW )=59.329 E(ELEC)=125.004 | | E(HARM)=30.080 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=3.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-377.135 E(kin)=7073.789 temperature=488.298 | | Etotal =-7450.924 grad(E)=37.845 E(BOND)=2582.372 E(ANGL)=1877.152 | | E(DIHE)=661.481 E(IMPR)=171.761 E(VDW )=723.690 E(ELEC)=-15164.313 | | E(HARM)=1657.899 E(CDIH)=11.394 E(NCS )=0.000 E(NOE )=27.641 | | 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)=917.472 E(kin)=315.688 temperature=21.792 | | Etotal =720.401 grad(E)=1.415 E(BOND)=160.276 E(ANGL)=118.191 | | E(DIHE)=4.423 E(IMPR)=6.980 E(VDW )=89.737 E(ELEC)=193.258 | | E(HARM)=408.094 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=5.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=26.766 E(kin)=7470.206 temperature=515.662 | | Etotal =-7443.440 grad(E)=37.817 E(BOND)=2515.355 E(ANGL)=1872.095 | | E(DIHE)=670.157 E(IMPR)=208.586 E(VDW )=769.763 E(ELEC)=-15114.970 | | E(HARM)=1601.605 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=21.512 | | 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)=69.106 E(kin)=7248.842 temperature=500.382 | | Etotal =-7179.736 grad(E)=38.386 E(BOND)=2634.089 E(ANGL)=1909.942 | | E(DIHE)=662.594 E(IMPR)=185.885 E(VDW )=694.589 E(ELEC)=-15000.495 | | E(HARM)=1697.578 E(CDIH)=12.591 E(NCS )=0.000 E(NOE )=23.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.869 E(kin)=71.009 temperature=4.902 | | Etotal =73.509 grad(E)=0.357 E(BOND)=78.396 E(ANGL)=44.927 | | E(DIHE)=3.113 E(IMPR)=14.946 E(VDW )=54.524 E(ELEC)=95.442 | | E(HARM)=34.209 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=1.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-265.575 E(kin)=7117.552 temperature=491.319 | | Etotal =-7383.127 grad(E)=37.980 E(BOND)=2595.301 E(ANGL)=1885.350 | | E(DIHE)=661.759 E(IMPR)=175.292 E(VDW )=716.415 E(ELEC)=-15123.358 | | E(HARM)=1667.819 E(CDIH)=11.693 E(NCS )=0.000 E(NOE )=26.603 | | 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 200 steps ----------------------- | E(kin)+E(total)=817.772 E(kin)=285.920 temperature=19.737 | | Etotal =635.904 grad(E)=1.261 E(BOND)=145.960 E(ANGL)=105.749 | | E(DIHE)=4.163 E(IMPR)=11.393 E(VDW )=83.316 E(ELEC)=187.938 | | E(HARM)=354.250 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=5.198 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.10853 0.04616 -0.00489 ang. mom. [amu A/ps] :-191025.25493 68793.25282-381410.89032 kin. ener. [Kcal/mol] : 4.04636 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.05905 -0.01029 0.03348 ang. mom. [amu A/ps] : 94737.39469-202466.26405-364558.88986 kin. ener. [Kcal/mol] : 1.36889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 479005 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)=-510.124 E(kin)=7194.607 temperature=496.638 | | Etotal =-7704.731 grad(E)=37.359 E(BOND)=2515.355 E(ANGL)=1872.095 | | E(DIHE)=2010.472 E(IMPR)=208.586 E(VDW )=769.763 E(ELEC)=-15114.970 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=21.512 | | 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 478904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-356.259 E(kin)=7351.165 temperature=507.445 | | Etotal =-7707.423 grad(E)=36.896 E(BOND)=2368.619 E(ANGL)=2130.093 | | E(DIHE)=1671.032 E(IMPR)=206.705 E(VDW )=569.981 E(ELEC)=-14701.535 | | E(HARM)=0.000 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=31.677 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-346.096 E(kin)=7227.201 temperature=498.888 | | Etotal =-7573.297 grad(E)=37.095 E(BOND)=2501.896 E(ANGL)=1975.655 | | E(DIHE)=1801.275 E(IMPR)=194.048 E(VDW )=766.678 E(ELEC)=-14860.009 | | E(HARM)=0.000 E(CDIH)=17.720 E(NCS )=0.000 E(NOE )=29.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.101 E(kin)=85.107 temperature=5.875 | | Etotal =106.307 grad(E)=0.351 E(BOND)=84.626 E(ANGL)=68.417 | | E(DIHE)=89.822 E(IMPR)=10.097 E(VDW )=110.873 E(ELEC)=174.867 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=3.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-577.284 E(kin)=7196.693 temperature=496.782 | | Etotal =-7773.977 grad(E)=37.019 E(BOND)=2376.854 E(ANGL)=2214.040 | | E(DIHE)=1635.224 E(IMPR)=218.587 E(VDW )=552.091 E(ELEC)=-14810.187 | | E(HARM)=0.000 E(CDIH)=6.619 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-569.825 E(kin)=7267.110 temperature=501.643 | | Etotal =-7836.935 grad(E)=36.867 E(BOND)=2449.778 E(ANGL)=2062.153 | | E(DIHE)=1643.666 E(IMPR)=212.266 E(VDW )=446.349 E(ELEC)=-14708.397 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=39.646 | | 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)=73.185 E(kin)=62.682 temperature=4.327 | | Etotal =60.501 grad(E)=0.266 E(BOND)=67.236 E(ANGL)=49.380 | | E(DIHE)=14.376 E(IMPR)=6.209 E(VDW )=58.793 E(ELEC)=79.887 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=6.963 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-457.960 E(kin)=7247.156 temperature=500.265 | | Etotal =-7705.116 grad(E)=36.981 E(BOND)=2475.837 E(ANGL)=2018.904 | | E(DIHE)=1722.471 E(IMPR)=203.157 E(VDW )=606.513 E(ELEC)=-14784.203 | | E(HARM)=0.000 E(CDIH)=17.662 E(NCS )=0.000 E(NOE )=34.543 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.069 E(kin)=77.358 temperature=5.340 | | Etotal =157.661 grad(E)=0.332 E(BOND)=80.747 E(ANGL)=73.689 | | E(DIHE)=101.722 E(IMPR)=12.378 E(VDW )=183.105 E(ELEC)=155.650 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=7.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-762.339 E(kin)=7300.335 temperature=503.936 | | Etotal =-8062.674 grad(E)=36.922 E(BOND)=2350.042 E(ANGL)=2136.345 | | E(DIHE)=1620.988 E(IMPR)=195.335 E(VDW )=494.938 E(ELEC)=-14905.412 | | E(HARM)=0.000 E(CDIH)=19.696 E(NCS )=0.000 E(NOE )=25.393 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-655.815 E(kin)=7270.554 temperature=501.881 | | Etotal =-7926.369 grad(E)=36.771 E(BOND)=2435.882 E(ANGL)=2083.936 | | E(DIHE)=1639.022 E(IMPR)=204.282 E(VDW )=448.742 E(ELEC)=-14790.753 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=36.598 | | 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)=62.026 E(kin)=60.232 temperature=4.158 | | Etotal =92.905 grad(E)=0.501 E(BOND)=67.514 E(ANGL)=38.155 | | E(DIHE)=7.743 E(IMPR)=9.391 E(VDW )=55.828 E(ELEC)=82.570 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=7.707 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-523.912 E(kin)=7254.955 temperature=500.804 | | Etotal =-7778.867 grad(E)=36.911 E(BOND)=2462.519 E(ANGL)=2040.582 | | E(DIHE)=1694.654 E(IMPR)=203.532 E(VDW )=553.923 E(ELEC)=-14786.387 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=35.228 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.859 E(kin)=72.942 temperature=5.035 | | Etotal =174.146 grad(E)=0.408 E(BOND)=78.873 E(ANGL)=71.029 | | E(DIHE)=92.010 E(IMPR)=11.482 E(VDW )=170.065 E(ELEC)=135.769 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=7.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1023.089 E(kin)=7256.654 temperature=500.921 | | Etotal =-8279.743 grad(E)=36.360 E(BOND)=2365.194 E(ANGL)=2066.391 | | E(DIHE)=1569.196 E(IMPR)=203.906 E(VDW )=579.917 E(ELEC)=-15112.456 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=41.995 | | 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)=-950.758 E(kin)=7273.195 temperature=502.063 | | Etotal =-8223.953 grad(E)=36.381 E(BOND)=2394.188 E(ANGL)=2093.782 | | E(DIHE)=1580.784 E(IMPR)=209.221 E(VDW )=551.123 E(ELEC)=-15097.191 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=30.711 | | 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)=69.605 E(kin)=63.437 temperature=4.379 | | Etotal =78.059 grad(E)=0.511 E(BOND)=66.099 E(ANGL)=44.630 | | E(DIHE)=19.372 E(IMPR)=11.327 E(VDW )=28.354 E(ELEC)=68.823 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-630.623 E(kin)=7259.515 temperature=501.119 | | Etotal =-7890.139 grad(E)=36.779 E(BOND)=2445.436 E(ANGL)=2053.882 | | E(DIHE)=1666.187 E(IMPR)=204.954 E(VDW )=553.223 E(ELEC)=-14864.088 | | E(HARM)=0.000 E(CDIH)=16.169 E(NCS )=0.000 E(NOE )=34.099 | | 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 200 steps ----------------------- | E(kin)+E(total)=229.497 E(kin)=71.125 temperature=4.910 | | Etotal =247.816 grad(E)=0.493 E(BOND)=81.446 E(ANGL)=69.372 | | E(DIHE)=94.204 E(IMPR)=11.705 E(VDW )=147.966 E(ELEC)=181.993 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=7.275 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1289.850 E(kin)=7215.841 temperature=498.104 | | Etotal =-8505.691 grad(E)=35.862 E(BOND)=2324.328 E(ANGL)=2047.037 | | E(DIHE)=1521.353 E(IMPR)=223.777 E(VDW )=554.738 E(ELEC)=-15225.376 | | E(HARM)=0.000 E(CDIH)=20.714 E(NCS )=0.000 E(NOE )=27.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1167.118 E(kin)=7274.451 temperature=502.150 | | Etotal =-8441.569 grad(E)=36.158 E(BOND)=2375.048 E(ANGL)=2066.588 | | E(DIHE)=1552.033 E(IMPR)=214.101 E(VDW )=549.209 E(ELEC)=-15249.277 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=36.737 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.781 E(kin)=36.313 temperature=2.507 | | Etotal =75.340 grad(E)=0.268 E(BOND)=56.725 E(ANGL)=45.613 | | E(DIHE)=12.310 E(IMPR)=9.339 E(VDW )=14.592 E(ELEC)=49.704 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=6.424 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-737.922 E(kin)=7262.502 temperature=501.325 | | Etotal =-8000.425 grad(E)=36.655 E(BOND)=2431.358 E(ANGL)=2056.423 | | E(DIHE)=1643.356 E(IMPR)=206.784 E(VDW )=552.420 E(ELEC)=-14941.125 | | E(HARM)=0.000 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=34.626 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=298.791 E(kin)=65.928 temperature=4.551 | | Etotal =314.511 grad(E)=0.520 E(BOND)=82.116 E(ANGL)=65.513 | | E(DIHE)=95.994 E(IMPR)=11.851 E(VDW )=132.515 E(ELEC)=225.235 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=7.191 | | 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 496272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1285.618 E(kin)=7309.637 temperature=504.578 | | Etotal =-8595.256 grad(E)=35.640 E(BOND)=2340.296 E(ANGL)=2045.808 | | E(DIHE)=1544.366 E(IMPR)=218.623 E(VDW )=570.689 E(ELEC)=-15380.681 | | E(HARM)=0.000 E(CDIH)=20.564 E(NCS )=0.000 E(NOE )=45.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1260.053 E(kin)=7244.418 temperature=500.076 | | Etotal =-8504.472 grad(E)=36.026 E(BOND)=2364.512 E(ANGL)=2061.887 | | E(DIHE)=1549.014 E(IMPR)=223.357 E(VDW )=566.698 E(ELEC)=-15319.905 | | E(HARM)=0.000 E(CDIH)=17.418 E(NCS )=0.000 E(NOE )=32.547 | | 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)=21.541 E(kin)=52.351 temperature=3.614 | | Etotal =53.594 grad(E)=0.278 E(BOND)=60.865 E(ANGL)=40.988 | | E(DIHE)=7.992 E(IMPR)=4.995 E(VDW )=23.922 E(ELEC)=45.931 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=7.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-824.944 E(kin)=7259.488 temperature=501.117 | | Etotal =-8084.432 grad(E)=36.550 E(BOND)=2420.217 E(ANGL)=2057.334 | | E(DIHE)=1627.632 E(IMPR)=209.546 E(VDW )=554.800 E(ELEC)=-15004.255 | | E(HARM)=0.000 E(CDIH)=16.014 E(NCS )=0.000 E(NOE )=34.280 | | 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 300 steps ----------------------- | E(kin)+E(total)=335.169 E(kin)=64.220 temperature=4.433 | | Etotal =343.797 grad(E)=0.541 E(BOND)=82.808 E(ANGL)=62.135 | | E(DIHE)=94.477 E(IMPR)=12.623 E(VDW )=121.480 E(ELEC)=250.108 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=7.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1332.177 E(kin)=7350.352 temperature=507.389 | | Etotal =-8682.529 grad(E)=35.562 E(BOND)=2332.104 E(ANGL)=2122.407 | | E(DIHE)=1545.307 E(IMPR)=240.053 E(VDW )=548.671 E(ELEC)=-15517.864 | | E(HARM)=0.000 E(CDIH)=13.760 E(NCS )=0.000 E(NOE )=33.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1340.269 E(kin)=7251.010 temperature=500.531 | | Etotal =-8591.279 grad(E)=35.884 E(BOND)=2356.643 E(ANGL)=2066.200 | | E(DIHE)=1553.814 E(IMPR)=224.101 E(VDW )=578.086 E(ELEC)=-15428.763 | | E(HARM)=0.000 E(CDIH)=18.400 E(NCS )=0.000 E(NOE )=40.240 | | 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)=37.455 E(kin)=62.067 temperature=4.284 | | Etotal =66.305 grad(E)=0.313 E(BOND)=71.018 E(ANGL)=32.631 | | E(DIHE)=6.597 E(IMPR)=6.896 E(VDW )=14.457 E(ELEC)=49.108 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-898.562 E(kin)=7258.277 temperature=501.033 | | Etotal =-8156.839 grad(E)=36.455 E(BOND)=2411.135 E(ANGL)=2058.600 | | E(DIHE)=1617.087 E(IMPR)=211.625 E(VDW )=558.126 E(ELEC)=-15064.899 | | E(HARM)=0.000 E(CDIH)=16.355 E(NCS )=0.000 E(NOE )=35.131 | | 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 350 steps ----------------------- | E(kin)+E(total)=359.177 E(kin)=63.986 temperature=4.417 | | Etotal =365.234 grad(E)=0.565 E(BOND)=84.220 E(ANGL)=58.915 | | E(DIHE)=91.237 E(IMPR)=13.012 E(VDW )=112.895 E(ELEC)=275.732 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1497.044 E(kin)=7304.957 temperature=504.255 | | Etotal =-8802.001 grad(E)=35.121 E(BOND)=2323.805 E(ANGL)=2092.309 | | E(DIHE)=1537.364 E(IMPR)=227.472 E(VDW )=534.357 E(ELEC)=-15566.328 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=35.109 | | 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)=-1458.666 E(kin)=7261.265 temperature=501.239 | | Etotal =-8719.931 grad(E)=35.706 E(BOND)=2333.431 E(ANGL)=2095.992 | | E(DIHE)=1540.354 E(IMPR)=230.414 E(VDW )=477.040 E(ELEC)=-15447.420 | | E(HARM)=0.000 E(CDIH)=16.726 E(NCS )=0.000 E(NOE )=33.533 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.184 E(kin)=52.021 temperature=3.591 | | Etotal =54.423 grad(E)=0.299 E(BOND)=69.811 E(ANGL)=40.878 | | E(DIHE)=12.623 E(IMPR)=6.900 E(VDW )=36.032 E(ELEC)=54.673 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-968.575 E(kin)=7258.651 temperature=501.059 | | Etotal =-8227.226 grad(E)=36.361 E(BOND)=2401.422 E(ANGL)=2063.274 | | E(DIHE)=1607.495 E(IMPR)=213.974 E(VDW )=547.990 E(ELEC)=-15112.714 | | E(HARM)=0.000 E(CDIH)=16.402 E(NCS )=0.000 E(NOE )=34.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=383.963 E(kin)=62.623 temperature=4.323 | | Etotal =389.578 grad(E)=0.593 E(BOND)=86.464 E(ANGL)=58.300 | | E(DIHE)=89.149 E(IMPR)=13.882 E(VDW )=109.698 E(ELEC)=287.928 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=6.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1566.473 E(kin)=7241.288 temperature=499.860 | | Etotal =-8807.762 grad(E)=35.322 E(BOND)=2410.830 E(ANGL)=1997.343 | | E(DIHE)=1547.239 E(IMPR)=238.567 E(VDW )=556.688 E(ELEC)=-15631.522 | | E(HARM)=0.000 E(CDIH)=39.150 E(NCS )=0.000 E(NOE )=33.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1543.429 E(kin)=7251.957 temperature=500.597 | | Etotal =-8795.386 grad(E)=35.512 E(BOND)=2315.685 E(ANGL)=2088.112 | | E(DIHE)=1545.973 E(IMPR)=238.689 E(VDW )=537.857 E(ELEC)=-15570.548 | | E(HARM)=0.000 E(CDIH)=19.620 E(NCS )=0.000 E(NOE )=29.226 | | 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)=23.767 E(kin)=48.696 temperature=3.361 | | Etotal =51.042 grad(E)=0.360 E(BOND)=53.429 E(ANGL)=47.986 | | E(DIHE)=10.489 E(IMPR)=6.560 E(VDW )=20.330 E(ELEC)=41.015 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1032.448 E(kin)=7257.907 temperature=501.008 | | Etotal =-8290.355 grad(E)=36.267 E(BOND)=2391.896 E(ANGL)=2066.034 | | E(DIHE)=1600.659 E(IMPR)=216.720 E(VDW )=546.864 E(ELEC)=-15163.585 | | E(HARM)=0.000 E(CDIH)=16.759 E(NCS )=0.000 E(NOE )=34.298 | | 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 450 steps ----------------------- | E(kin)+E(total)=404.657 E(kin)=61.269 temperature=4.229 | | Etotal =408.753 grad(E)=0.631 E(BOND)=87.684 E(ANGL)=57.776 | | E(DIHE)=86.316 E(IMPR)=15.376 E(VDW )=103.695 E(ELEC)=307.539 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=6.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1604.359 E(kin)=7316.854 temperature=505.077 | | Etotal =-8921.212 grad(E)=35.094 E(BOND)=2399.218 E(ANGL)=2022.905 | | E(DIHE)=1523.160 E(IMPR)=236.662 E(VDW )=465.781 E(ELEC)=-15612.571 | | E(HARM)=0.000 E(CDIH)=15.356 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)=-1583.694 E(kin)=7249.005 temperature=500.393 | | Etotal =-8832.699 grad(E)=35.536 E(BOND)=2321.439 E(ANGL)=2074.448 | | E(DIHE)=1529.912 E(IMPR)=221.043 E(VDW )=517.704 E(ELEC)=-15550.892 | | E(HARM)=0.000 E(CDIH)=20.157 E(NCS )=0.000 E(NOE )=33.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.215 E(kin)=51.651 temperature=3.565 | | Etotal =55.283 grad(E)=0.454 E(BOND)=63.352 E(ANGL)=40.559 | | E(DIHE)=12.163 E(IMPR)=7.651 E(VDW )=23.762 E(ELEC)=39.763 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=5.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1087.572 E(kin)=7257.017 temperature=500.946 | | Etotal =-8344.589 grad(E)=36.194 E(BOND)=2384.850 E(ANGL)=2066.875 | | E(DIHE)=1593.585 E(IMPR)=217.152 E(VDW )=543.948 E(ELEC)=-15202.316 | | E(HARM)=0.000 E(CDIH)=17.099 E(NCS )=0.000 E(NOE )=34.217 | | 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 500 steps ----------------------- | E(kin)+E(total)=418.017 E(kin)=60.435 temperature=4.172 | | Etotal =420.891 grad(E)=0.654 E(BOND)=88.135 E(ANGL)=56.348 | | E(DIHE)=84.680 E(IMPR)=14.843 E(VDW )=99.047 E(ELEC)=314.295 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=6.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1625.143 E(kin)=7193.528 temperature=496.564 | | Etotal =-8818.671 grad(E)=35.524 E(BOND)=2343.224 E(ANGL)=2049.207 | | E(DIHE)=1532.618 E(IMPR)=245.730 E(VDW )=402.842 E(ELEC)=-15432.561 | | E(HARM)=0.000 E(CDIH)=20.126 E(NCS )=0.000 E(NOE )=20.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1646.570 E(kin)=7243.932 temperature=500.043 | | Etotal =-8890.502 grad(E)=35.519 E(BOND)=2308.249 E(ANGL)=2077.427 | | E(DIHE)=1517.784 E(IMPR)=234.514 E(VDW )=425.618 E(ELEC)=-15507.188 | | E(HARM)=0.000 E(CDIH)=19.744 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)=17.333 E(kin)=42.230 temperature=2.915 | | Etotal =43.127 grad(E)=0.266 E(BOND)=51.052 E(ANGL)=40.107 | | E(DIHE)=9.269 E(IMPR)=6.229 E(VDW )=22.541 E(ELEC)=56.920 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=7.619 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1138.390 E(kin)=7255.827 temperature=500.864 | | Etotal =-8394.217 grad(E)=36.132 E(BOND)=2377.886 E(ANGL)=2067.835 | | E(DIHE)=1586.694 E(IMPR)=218.731 E(VDW )=533.191 E(ELEC)=-15230.031 | | E(HARM)=0.000 E(CDIH)=17.339 E(NCS )=0.000 E(NOE )=34.138 | | 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 550 steps ----------------------- | E(kin)+E(total)=429.773 E(kin)=59.132 temperature=4.082 | | Etotal =431.096 grad(E)=0.658 E(BOND)=88.224 E(ANGL)=55.153 | | E(DIHE)=83.675 E(IMPR)=15.123 E(VDW )=100.608 E(ELEC)=312.693 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=6.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1749.786 E(kin)=7249.068 temperature=500.397 | | Etotal =-8998.854 grad(E)=35.626 E(BOND)=2301.163 E(ANGL)=2033.140 | | E(DIHE)=1523.325 E(IMPR)=227.761 E(VDW )=416.118 E(ELEC)=-15552.521 | | E(HARM)=0.000 E(CDIH)=15.996 E(NCS )=0.000 E(NOE )=36.163 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1635.615 E(kin)=7261.029 temperature=501.223 | | Etotal =-8896.644 grad(E)=35.535 E(BOND)=2312.478 E(ANGL)=2056.825 | | E(DIHE)=1538.081 E(IMPR)=237.475 E(VDW )=421.483 E(ELEC)=-15510.130 | | E(HARM)=0.000 E(CDIH)=20.259 E(NCS )=0.000 E(NOE )=26.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.903 E(kin)=54.446 temperature=3.758 | | Etotal =80.115 grad(E)=0.229 E(BOND)=49.965 E(ANGL)=37.063 | | E(DIHE)=7.524 E(IMPR)=7.243 E(VDW )=17.042 E(ELEC)=56.286 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=4.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1179.826 E(kin)=7256.261 temperature=500.894 | | Etotal =-8436.086 grad(E)=36.083 E(BOND)=2372.436 E(ANGL)=2066.917 | | E(DIHE)=1582.643 E(IMPR)=220.293 E(VDW )=523.882 E(ELEC)=-15253.373 | | E(HARM)=0.000 E(CDIH)=17.583 E(NCS )=0.000 E(NOE )=33.533 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=434.058 E(kin)=58.774 temperature=4.057 | | Etotal =436.090 grad(E)=0.654 E(BOND)=87.577 E(ANGL)=53.964 | | E(DIHE)=81.261 E(IMPR)=15.520 E(VDW )=101.271 E(ELEC)=309.655 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=7.018 | | 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 546589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1760.932 E(kin)=7259.409 temperature=501.111 | | Etotal =-9020.341 grad(E)=35.684 E(BOND)=2221.977 E(ANGL)=2108.853 | | E(DIHE)=1495.623 E(IMPR)=246.954 E(VDW )=421.748 E(ELEC)=-15573.803 | | E(HARM)=0.000 E(CDIH)=24.867 E(NCS )=0.000 E(NOE )=33.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1722.245 E(kin)=7244.984 temperature=500.115 | | Etotal =-8967.229 grad(E)=35.439 E(BOND)=2298.025 E(ANGL)=2034.276 | | E(DIHE)=1511.683 E(IMPR)=246.072 E(VDW )=437.155 E(ELEC)=-15544.976 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=34.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.209 E(kin)=43.487 temperature=3.002 | | Etotal =51.846 grad(E)=0.251 E(BOND)=49.112 E(ANGL)=29.236 | | E(DIHE)=7.984 E(IMPR)=6.541 E(VDW )=21.597 E(ELEC)=42.944 | | E(HARM)=0.000 E(CDIH)=4.143 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 650 steps ----------------------------- | E(kin)+E(total)=-1221.550 E(kin)=7255.393 temperature=500.834 | | Etotal =-8476.943 grad(E)=36.033 E(BOND)=2366.712 E(ANGL)=2064.406 | | E(DIHE)=1577.184 E(IMPR)=222.276 E(VDW )=517.211 E(ELEC)=-15275.804 | | E(HARM)=0.000 E(CDIH)=17.449 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 650 steps ----------------------- | E(kin)+E(total)=441.452 E(kin)=57.820 temperature=3.991 | | Etotal =442.475 grad(E)=0.655 E(BOND)=87.513 E(ANGL)=53.193 | | E(DIHE)=80.360 E(IMPR)=16.517 E(VDW )=100.184 E(ELEC)=307.717 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=6.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1677.822 E(kin)=7257.396 temperature=500.972 | | Etotal =-8935.218 grad(E)=35.472 E(BOND)=2244.445 E(ANGL)=2075.299 | | E(DIHE)=1510.117 E(IMPR)=237.180 E(VDW )=396.865 E(ELEC)=-15443.957 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=30.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1743.045 E(kin)=7232.573 temperature=499.259 | | Etotal =-8975.619 grad(E)=35.424 E(BOND)=2290.983 E(ANGL)=2045.167 | | E(DIHE)=1500.023 E(IMPR)=241.231 E(VDW )=428.897 E(ELEC)=-15535.782 | | E(HARM)=0.000 E(CDIH)=18.278 E(NCS )=0.000 E(NOE )=35.584 | | 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)=30.581 E(kin)=42.053 temperature=2.903 | | Etotal =54.274 grad(E)=0.289 E(BOND)=48.797 E(ANGL)=27.196 | | E(DIHE)=5.284 E(IMPR)=8.046 E(VDW )=33.840 E(ELEC)=73.162 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=2.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1258.800 E(kin)=7253.763 temperature=500.721 | | Etotal =-8512.563 grad(E)=35.990 E(BOND)=2361.303 E(ANGL)=2063.032 | | E(DIHE)=1571.673 E(IMPR)=223.630 E(VDW )=510.903 E(ELEC)=-15294.374 | | E(HARM)=0.000 E(CDIH)=17.508 E(NCS )=0.000 E(NOE )=33.762 | | 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 700 steps ----------------------- | E(kin)+E(total)=446.167 E(kin)=57.142 temperature=3.944 | | Etotal =445.538 grad(E)=0.655 E(BOND)=87.532 E(ANGL)=52.008 | | E(DIHE)=79.959 E(IMPR)=16.786 E(VDW )=99.594 E(ELEC)=304.617 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1874.860 E(kin)=7285.790 temperature=502.932 | | Etotal =-9160.651 grad(E)=35.043 E(BOND)=2234.181 E(ANGL)=2026.835 | | E(DIHE)=1513.157 E(IMPR)=221.791 E(VDW )=407.793 E(ELEC)=-15620.299 | | E(HARM)=0.000 E(CDIH)=12.434 E(NCS )=0.000 E(NOE )=43.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.305 E(kin)=7268.223 temperature=501.720 | | Etotal =-9050.528 grad(E)=35.313 E(BOND)=2285.354 E(ANGL)=2022.407 | | E(DIHE)=1505.826 E(IMPR)=230.148 E(VDW )=380.803 E(ELEC)=-15532.634 | | E(HARM)=0.000 E(CDIH)=18.217 E(NCS )=0.000 E(NOE )=39.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.512 E(kin)=44.501 temperature=3.072 | | Etotal =88.101 grad(E)=0.196 E(BOND)=44.983 E(ANGL)=37.599 | | E(DIHE)=7.547 E(IMPR)=7.688 E(VDW )=20.456 E(ELEC)=64.594 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=9.011 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1293.700 E(kin)=7254.727 temperature=500.788 | | Etotal =-8548.427 grad(E)=35.944 E(BOND)=2356.239 E(ANGL)=2060.324 | | E(DIHE)=1567.283 E(IMPR)=224.064 E(VDW )=502.229 E(ELEC)=-15310.258 | | E(HARM)=0.000 E(CDIH)=17.556 E(NCS )=0.000 E(NOE )=34.135 | | 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 750 steps ----------------------- | E(kin)+E(total)=450.864 E(kin)=56.502 temperature=3.900 | | Etotal =451.437 grad(E)=0.657 E(BOND)=87.435 E(ANGL)=52.167 | | E(DIHE)=78.998 E(IMPR)=16.419 E(VDW )=101.680 E(ELEC)=300.692 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=7.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1857.227 E(kin)=7211.651 temperature=497.814 | | Etotal =-9068.878 grad(E)=35.503 E(BOND)=2297.412 E(ANGL)=2053.432 | | E(DIHE)=1505.194 E(IMPR)=242.630 E(VDW )=413.446 E(ELEC)=-15619.423 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=25.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.802 E(kin)=7240.781 temperature=499.825 | | Etotal =-9081.583 grad(E)=35.265 E(BOND)=2287.486 E(ANGL)=2026.622 | | E(DIHE)=1509.706 E(IMPR)=221.885 E(VDW )=428.706 E(ELEC)=-15608.958 | | E(HARM)=0.000 E(CDIH)=19.070 E(NCS )=0.000 E(NOE )=33.900 | | 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)=28.803 E(kin)=44.939 temperature=3.102 | | Etotal =48.615 grad(E)=0.262 E(BOND)=48.779 E(ANGL)=31.805 | | E(DIHE)=9.722 E(IMPR)=10.101 E(VDW )=33.802 E(ELEC)=49.540 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=6.170 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1327.894 E(kin)=7253.856 temperature=500.728 | | Etotal =-8581.750 grad(E)=35.902 E(BOND)=2351.942 E(ANGL)=2058.217 | | E(DIHE)=1563.684 E(IMPR)=223.928 E(VDW )=497.634 E(ELEC)=-15328.926 | | E(HARM)=0.000 E(CDIH)=17.650 E(NCS )=0.000 E(NOE )=34.120 | | 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 800 steps ----------------------- | E(kin)+E(total)=456.249 E(kin)=55.952 temperature=3.862 | | Etotal =455.918 grad(E)=0.660 E(BOND)=87.136 E(ANGL)=51.779 | | E(DIHE)=77.787 E(IMPR)=16.106 E(VDW )=100.403 E(ELEC)=300.243 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=6.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2037.993 E(kin)=7248.816 temperature=500.380 | | Etotal =-9286.809 grad(E)=35.039 E(BOND)=2267.749 E(ANGL)=1991.049 | | E(DIHE)=1492.735 E(IMPR)=240.007 E(VDW )=327.753 E(ELEC)=-15650.240 | | E(HARM)=0.000 E(CDIH)=13.836 E(NCS )=0.000 E(NOE )=30.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1955.209 E(kin)=7265.285 temperature=501.517 | | Etotal =-9220.494 grad(E)=35.121 E(BOND)=2276.055 E(ANGL)=2021.381 | | E(DIHE)=1491.892 E(IMPR)=238.706 E(VDW )=347.510 E(ELEC)=-15640.177 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=27.838 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.116 E(kin)=39.755 temperature=2.744 | | Etotal =64.674 grad(E)=0.258 E(BOND)=46.830 E(ANGL)=34.949 | | E(DIHE)=10.201 E(IMPR)=8.135 E(VDW )=33.768 E(ELEC)=43.841 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=4.528 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1364.795 E(kin)=7254.528 temperature=500.774 | | Etotal =-8619.323 grad(E)=35.856 E(BOND)=2347.478 E(ANGL)=2056.050 | | E(DIHE)=1559.461 E(IMPR)=224.797 E(VDW )=488.803 E(ELEC)=-15347.235 | | E(HARM)=0.000 E(CDIH)=17.571 E(NCS )=0.000 E(NOE )=33.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=466.788 E(kin)=55.197 temperature=3.810 | | Etotal =467.406 grad(E)=0.669 E(BOND)=87.143 E(ANGL)=51.675 | | E(DIHE)=77.372 E(IMPR)=16.128 E(VDW )=103.936 E(ELEC)=300.533 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=6.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2006.257 E(kin)=7259.076 temperature=501.088 | | Etotal =-9265.333 grad(E)=34.820 E(BOND)=2238.932 E(ANGL)=1984.964 | | E(DIHE)=1494.916 E(IMPR)=242.893 E(VDW )=378.721 E(ELEC)=-15651.326 | | E(HARM)=0.000 E(CDIH)=22.648 E(NCS )=0.000 E(NOE )=22.918 | | 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)=-2006.740 E(kin)=7238.907 temperature=499.696 | | Etotal =-9245.647 grad(E)=35.126 E(BOND)=2272.345 E(ANGL)=2006.273 | | E(DIHE)=1476.647 E(IMPR)=239.933 E(VDW )=430.208 E(ELEC)=-15718.266 | | E(HARM)=0.000 E(CDIH)=18.023 E(NCS )=0.000 E(NOE )=29.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.236 E(kin)=34.615 temperature=2.389 | | Etotal =38.047 grad(E)=0.244 E(BOND)=45.449 E(ANGL)=39.406 | | E(DIHE)=8.839 E(IMPR)=6.595 E(VDW )=37.938 E(ELEC)=40.408 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=4.279 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1400.459 E(kin)=7253.660 temperature=500.714 | | Etotal =-8654.119 grad(E)=35.816 E(BOND)=2343.304 E(ANGL)=2053.285 | | E(DIHE)=1554.861 E(IMPR)=225.638 E(VDW )=485.548 E(ELEC)=-15367.848 | | E(HARM)=0.000 E(CDIH)=17.596 E(NCS )=0.000 E(NOE )=33.497 | | 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 900 steps ----------------------- | E(kin)+E(total)=476.902 E(kin)=54.376 temperature=3.754 | | Etotal =476.439 grad(E)=0.674 E(BOND)=87.081 E(ANGL)=52.329 | | E(DIHE)=77.576 E(IMPR)=16.128 E(VDW )=102.287 E(ELEC)=304.329 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=6.954 | | 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 575807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1883.812 E(kin)=7265.054 temperature=501.501 | | Etotal =-9148.867 grad(E)=35.304 E(BOND)=2233.925 E(ANGL)=2057.655 | | E(DIHE)=1484.384 E(IMPR)=239.679 E(VDW )=320.873 E(ELEC)=-15529.446 | | E(HARM)=0.000 E(CDIH)=21.397 E(NCS )=0.000 E(NOE )=22.666 | | 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)=-1937.776 E(kin)=7229.262 temperature=499.030 | | Etotal =-9167.038 grad(E)=35.210 E(BOND)=2275.918 E(ANGL)=2036.275 | | E(DIHE)=1483.109 E(IMPR)=239.348 E(VDW )=379.086 E(ELEC)=-15626.094 | | E(HARM)=0.000 E(CDIH)=17.342 E(NCS )=0.000 E(NOE )=27.978 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.057 E(kin)=38.716 temperature=2.673 | | Etotal =48.183 grad(E)=0.237 E(BOND)=42.674 E(ANGL)=34.464 | | E(DIHE)=7.240 E(IMPR)=7.452 E(VDW )=17.692 E(ELEC)=40.154 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=7.363 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1428.738 E(kin)=7252.376 temperature=500.626 | | Etotal =-8681.114 grad(E)=35.784 E(BOND)=2339.758 E(ANGL)=2052.390 | | E(DIHE)=1551.084 E(IMPR)=226.360 E(VDW )=479.945 E(ELEC)=-15381.440 | | E(HARM)=0.000 E(CDIH)=17.583 E(NCS )=0.000 E(NOE )=33.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=479.509 E(kin)=53.942 temperature=3.724 | | Etotal =477.794 grad(E)=0.672 E(BOND)=86.638 E(ANGL)=51.683 | | E(DIHE)=77.206 E(IMPR)=16.084 E(VDW )=102.438 E(ELEC)=301.913 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=7.084 | | 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 576807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1868.432 E(kin)=7278.769 temperature=502.448 | | Etotal =-9147.201 grad(E)=35.215 E(BOND)=2207.898 E(ANGL)=2049.282 | | E(DIHE)=1505.085 E(IMPR)=225.679 E(VDW )=315.576 E(ELEC)=-15502.942 | | E(HARM)=0.000 E(CDIH)=19.037 E(NCS )=0.000 E(NOE )=33.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.647 E(kin)=7241.751 temperature=499.892 | | Etotal =-9091.398 grad(E)=35.279 E(BOND)=2272.034 E(ANGL)=2056.326 | | E(DIHE)=1493.652 E(IMPR)=238.349 E(VDW )=293.453 E(ELEC)=-15496.624 | | E(HARM)=0.000 E(CDIH)=18.701 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 50 steps ----------------------- | E(kin)+E(total)=42.307 E(kin)=46.302 temperature=3.196 | | Etotal =57.959 grad(E)=0.200 E(BOND)=47.638 E(ANGL)=32.637 | | E(DIHE)=11.407 E(IMPR)=9.125 E(VDW )=18.365 E(ELEC)=49.495 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=4.918 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1449.784 E(kin)=7251.845 temperature=500.589 | | Etotal =-8701.629 grad(E)=35.758 E(BOND)=2336.371 E(ANGL)=2052.587 | | E(DIHE)=1548.213 E(IMPR)=226.959 E(VDW )=470.620 E(ELEC)=-15387.199 | | E(HARM)=0.000 E(CDIH)=17.639 E(NCS )=0.000 E(NOE )=33.182 | | 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 1000 steps ----------------------- | E(kin)+E(total)=476.379 E(kin)=53.636 temperature=3.702 | | Etotal =474.380 grad(E)=0.666 E(BOND)=86.384 E(ANGL)=50.907 | | E(DIHE)=76.327 E(IMPR)=16.024 E(VDW )=107.878 E(ELEC)=295.545 | | E(HARM)=0.000 E(CDIH)=4.946 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 577819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1896.566 E(kin)=7231.003 temperature=499.150 | | Etotal =-9127.569 grad(E)=34.974 E(BOND)=2215.556 E(ANGL)=2035.982 | | E(DIHE)=1487.170 E(IMPR)=212.151 E(VDW )=300.726 E(ELEC)=-15440.458 | | E(HARM)=0.000 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=50.855 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.516 E(kin)=7244.789 temperature=500.102 | | Etotal =-9161.305 grad(E)=35.167 E(BOND)=2272.258 E(ANGL)=2031.017 | | E(DIHE)=1500.873 E(IMPR)=217.793 E(VDW )=251.920 E(ELEC)=-15483.881 | | E(HARM)=0.000 E(CDIH)=14.677 E(NCS )=0.000 E(NOE )=34.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.132 E(kin)=45.296 temperature=3.127 | | Etotal =57.444 grad(E)=0.220 E(BOND)=51.358 E(ANGL)=31.556 | | E(DIHE)=7.417 E(IMPR)=6.847 E(VDW )=67.265 E(ELEC)=73.210 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=6.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1472.009 E(kin)=7251.509 temperature=500.566 | | Etotal =-8723.518 grad(E)=35.730 E(BOND)=2333.318 E(ANGL)=2051.559 | | E(DIHE)=1545.958 E(IMPR)=226.523 E(VDW )=460.206 E(ELEC)=-15391.803 | | E(HARM)=0.000 E(CDIH)=17.498 E(NCS )=0.000 E(NOE )=33.223 | | 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 1050 steps ----------------------- | E(kin)+E(total)=475.494 E(kin)=53.289 temperature=3.679 | | Etotal =473.350 grad(E)=0.664 E(BOND)=86.133 E(ANGL)=50.365 | | E(DIHE)=75.184 E(IMPR)=15.830 E(VDW )=116.052 E(ELEC)=289.597 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2012.172 E(kin)=7285.401 temperature=502.905 | | Etotal =-9297.573 grad(E)=35.252 E(BOND)=2247.196 E(ANGL)=2001.488 | | E(DIHE)=1462.096 E(IMPR)=204.119 E(VDW )=238.885 E(ELEC)=-15496.070 | | E(HARM)=0.000 E(CDIH)=10.233 E(NCS )=0.000 E(NOE )=34.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.879 E(kin)=7260.631 temperature=501.196 | | Etotal =-9166.510 grad(E)=35.156 E(BOND)=2275.941 E(ANGL)=2001.312 | | E(DIHE)=1478.261 E(IMPR)=207.928 E(VDW )=280.665 E(ELEC)=-15461.744 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=36.737 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.086 E(kin)=36.560 temperature=2.524 | | Etotal =73.629 grad(E)=0.183 E(BOND)=33.648 E(ANGL)=39.061 | | E(DIHE)=7.719 E(IMPR)=9.324 E(VDW )=39.984 E(ELEC)=48.749 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=7.668 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1491.731 E(kin)=7251.923 temperature=500.594 | | Etotal =-8743.654 grad(E)=35.704 E(BOND)=2330.710 E(ANGL)=2049.276 | | E(DIHE)=1542.881 E(IMPR)=225.678 E(VDW )=452.045 E(ELEC)=-15394.982 | | E(HARM)=0.000 E(CDIH)=17.356 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 1100 steps ----------------------- | E(kin)+E(total)=473.401 E(kin)=52.679 temperature=3.636 | | Etotal =471.844 grad(E)=0.660 E(BOND)=85.299 E(ANGL)=50.993 | | E(DIHE)=74.815 E(IMPR)=16.067 E(VDW )=119.697 E(ELEC)=283.504 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=7.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1854.976 E(kin)=7232.277 temperature=499.238 | | Etotal =-9087.252 grad(E)=35.271 E(BOND)=2248.377 E(ANGL)=2039.619 | | E(DIHE)=1478.065 E(IMPR)=231.173 E(VDW )=312.737 E(ELEC)=-15436.248 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=34.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.275 E(kin)=7222.524 temperature=498.565 | | Etotal =-9210.799 grad(E)=35.081 E(BOND)=2268.293 E(ANGL)=1981.471 | | E(DIHE)=1472.892 E(IMPR)=217.491 E(VDW )=298.479 E(ELEC)=-15491.094 | | E(HARM)=0.000 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=26.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.752 E(kin)=50.957 temperature=3.517 | | Etotal =96.274 grad(E)=0.406 E(BOND)=43.942 E(ANGL)=39.151 | | E(DIHE)=9.227 E(IMPR)=8.042 E(VDW )=42.839 E(ELEC)=38.719 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=8.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1513.319 E(kin)=7250.645 temperature=500.506 | | Etotal =-8763.965 grad(E)=35.677 E(BOND)=2327.997 E(ANGL)=2046.328 | | E(DIHE)=1539.838 E(IMPR)=225.322 E(VDW )=445.368 E(ELEC)=-15399.161 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=33.078 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=474.162 E(kin)=52.946 temperature=3.655 | | Etotal =471.631 grad(E)=0.664 E(BOND)=84.886 E(ANGL)=52.393 | | E(DIHE)=74.575 E(IMPR)=15.891 E(VDW )=121.511 E(ELEC)=278.082 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=7.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1925.977 E(kin)=7227.423 temperature=498.903 | | Etotal =-9153.400 grad(E)=35.559 E(BOND)=2311.802 E(ANGL)=2038.557 | | E(DIHE)=1482.665 E(IMPR)=226.303 E(VDW )=280.279 E(ELEC)=-15542.532 | | E(HARM)=0.000 E(CDIH)=12.043 E(NCS )=0.000 E(NOE )=37.482 | | 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)=-1864.556 E(kin)=7252.922 temperature=500.663 | | Etotal =-9117.479 grad(E)=35.267 E(BOND)=2287.979 E(ANGL)=2018.271 | | E(DIHE)=1479.723 E(IMPR)=218.959 E(VDW )=289.759 E(ELEC)=-15455.214 | | E(HARM)=0.000 E(CDIH)=15.977 E(NCS )=0.000 E(NOE )=27.067 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.938 E(kin)=43.448 temperature=2.999 | | Etotal =58.626 grad(E)=0.319 E(BOND)=46.835 E(ANGL)=39.865 | | E(DIHE)=5.973 E(IMPR)=8.784 E(VDW )=18.239 E(ELEC)=52.942 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=4.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1527.954 E(kin)=7250.740 temperature=500.513 | | Etotal =-8778.694 grad(E)=35.660 E(BOND)=2326.329 E(ANGL)=2045.158 | | E(DIHE)=1537.333 E(IMPR)=225.056 E(VDW )=438.885 E(ELEC)=-15401.497 | | E(HARM)=0.000 E(CDIH)=17.213 E(NCS )=0.000 E(NOE )=32.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=469.506 E(kin)=52.586 temperature=3.630 | | Etotal =467.227 grad(E)=0.658 E(BOND)=84.028 E(ANGL)=52.233 | | E(DIHE)=73.996 E(IMPR)=15.711 E(VDW )=123.006 E(ELEC)=272.671 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=7.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1822.128 E(kin)=7190.698 temperature=496.368 | | Etotal =-9012.826 grad(E)=35.427 E(BOND)=2326.655 E(ANGL)=2012.605 | | E(DIHE)=1496.320 E(IMPR)=227.504 E(VDW )=214.086 E(ELEC)=-15341.914 | | E(HARM)=0.000 E(CDIH)=13.341 E(NCS )=0.000 E(NOE )=38.577 | | 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)=-1899.689 E(kin)=7229.017 temperature=499.013 | | Etotal =-9128.707 grad(E)=35.196 E(BOND)=2286.778 E(ANGL)=2019.537 | | E(DIHE)=1496.697 E(IMPR)=220.377 E(VDW )=213.725 E(ELEC)=-15410.365 | | E(HARM)=0.000 E(CDIH)=14.854 E(NCS )=0.000 E(NOE )=29.691 | | 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)=34.173 E(kin)=42.670 temperature=2.945 | | Etotal =58.731 grad(E)=0.253 E(BOND)=44.228 E(ANGL)=29.440 | | E(DIHE)=8.839 E(IMPR)=8.151 E(VDW )=40.245 E(ELEC)=80.926 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=6.851 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1542.824 E(kin)=7249.871 temperature=500.453 | | Etotal =-8792.695 grad(E)=35.641 E(BOND)=2324.747 E(ANGL)=2044.134 | | E(DIHE)=1535.708 E(IMPR)=224.869 E(VDW )=429.878 E(ELEC)=-15401.851 | | E(HARM)=0.000 E(CDIH)=17.118 E(NCS )=0.000 E(NOE )=32.702 | | 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 1250 steps ----------------------- | E(kin)+E(total)=465.802 E(kin)=52.399 temperature=3.617 | | Etotal =463.046 grad(E)=0.653 E(BOND)=83.166 E(ANGL)=51.760 | | E(DIHE)=72.959 E(IMPR)=15.507 E(VDW )=128.595 E(ELEC)=267.658 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=7.255 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1832.712 E(kin)=7340.206 temperature=506.689 | | Etotal =-9172.918 grad(E)=35.275 E(BOND)=2285.262 E(ANGL)=1959.449 | | E(DIHE)=1478.406 E(IMPR)=225.476 E(VDW )=218.060 E(ELEC)=-15378.549 | | E(HARM)=0.000 E(CDIH)=18.443 E(NCS )=0.000 E(NOE )=20.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.787 E(kin)=7249.255 temperature=500.410 | | Etotal =-9022.042 grad(E)=35.318 E(BOND)=2284.493 E(ANGL)=2040.239 | | E(DIHE)=1503.732 E(IMPR)=232.382 E(VDW )=202.658 E(ELEC)=-15329.036 | | E(HARM)=0.000 E(CDIH)=12.854 E(NCS )=0.000 E(NOE )=30.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.514 E(kin)=51.233 temperature=3.537 | | Etotal =59.584 grad(E)=0.375 E(BOND)=34.593 E(ANGL)=48.417 | | E(DIHE)=9.600 E(IMPR)=7.212 E(VDW )=15.273 E(ELEC)=46.112 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=6.367 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1551.668 E(kin)=7249.847 temperature=500.451 | | Etotal =-8801.516 grad(E)=35.629 E(BOND)=2323.199 E(ANGL)=2043.984 | | E(DIHE)=1534.478 E(IMPR)=225.158 E(VDW )=421.139 E(ELEC)=-15399.051 | | E(HARM)=0.000 E(CDIH)=16.954 E(NCS )=0.000 E(NOE )=32.623 | | 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 1300 steps ----------------------- | E(kin)+E(total)=458.909 E(kin)=52.355 temperature=3.614 | | Etotal =456.340 grad(E)=0.648 E(BOND)=82.198 E(ANGL)=51.640 | | E(DIHE)=71.830 E(IMPR)=15.339 E(VDW )=133.488 E(ELEC)=262.989 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=7.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1995.408 E(kin)=7237.400 temperature=499.592 | | Etotal =-9232.809 grad(E)=34.948 E(BOND)=2321.133 E(ANGL)=1954.284 | | E(DIHE)=1472.286 E(IMPR)=234.768 E(VDW )=226.622 E(ELEC)=-15474.629 | | E(HARM)=0.000 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=21.604 | | 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)=-1889.439 E(kin)=7260.363 temperature=501.177 | | Etotal =-9149.802 grad(E)=35.098 E(BOND)=2268.124 E(ANGL)=2010.574 | | E(DIHE)=1480.981 E(IMPR)=225.925 E(VDW )=229.966 E(ELEC)=-15404.849 | | E(HARM)=0.000 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=24.866 | | 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)=37.319 E(kin)=56.142 temperature=3.875 | | Etotal =75.953 grad(E)=0.484 E(BOND)=46.174 E(ANGL)=41.977 | | E(DIHE)=8.151 E(IMPR)=3.162 E(VDW )=20.891 E(ELEC)=48.698 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=4.061 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1564.179 E(kin)=7250.237 temperature=500.478 | | Etotal =-8814.415 grad(E)=35.609 E(BOND)=2321.159 E(ANGL)=2042.746 | | E(DIHE)=1532.497 E(IMPR)=225.187 E(VDW )=414.058 E(ELEC)=-15399.266 | | E(HARM)=0.000 E(CDIH)=16.868 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 1350 steps ----------------------- | E(kin)+E(total)=454.882 E(kin)=52.537 temperature=3.627 | | Etotal =452.851 grad(E)=0.650 E(BOND)=81.813 E(ANGL)=51.701 | | E(DIHE)=71.225 E(IMPR)=15.065 E(VDW )=135.936 E(ELEC)=258.245 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=7.290 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1931.190 E(kin)=7289.062 temperature=503.158 | | Etotal =-9220.252 grad(E)=34.813 E(BOND)=2295.076 E(ANGL)=1981.771 | | E(DIHE)=1496.679 E(IMPR)=231.419 E(VDW )=202.670 E(ELEC)=-15478.417 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=40.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.910 E(kin)=7235.949 temperature=499.492 | | Etotal =-9130.859 grad(E)=35.125 E(BOND)=2267.421 E(ANGL)=2020.587 | | E(DIHE)=1482.906 E(IMPR)=232.445 E(VDW )=194.950 E(ELEC)=-15374.455 | | E(HARM)=0.000 E(CDIH)=14.470 E(NCS )=0.000 E(NOE )=30.816 | | 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)=45.740 E(kin)=50.434 temperature=3.481 | | Etotal =56.801 grad(E)=0.323 E(BOND)=43.877 E(ANGL)=42.936 | | E(DIHE)=10.266 E(IMPR)=6.348 E(VDW )=33.605 E(ELEC)=55.904 | | E(HARM)=0.000 E(CDIH)=4.104 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1575.990 E(kin)=7249.727 temperature=500.443 | | Etotal =-8825.717 grad(E)=35.592 E(BOND)=2319.240 E(ANGL)=2041.955 | | E(DIHE)=1530.726 E(IMPR)=225.446 E(VDW )=406.233 E(ELEC)=-15398.379 | | E(HARM)=0.000 E(CDIH)=16.782 E(NCS )=0.000 E(NOE )=32.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=450.965 E(kin)=52.530 temperature=3.626 | | Etotal =448.680 grad(E)=0.648 E(BOND)=81.379 E(ANGL)=51.578 | | E(DIHE)=70.571 E(IMPR)=14.904 E(VDW )=139.687 E(ELEC)=253.853 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=7.199 | | 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 582407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1876.495 E(kin)=7291.063 temperature=503.296 | | Etotal =-9167.558 grad(E)=34.621 E(BOND)=2270.113 E(ANGL)=2022.655 | | E(DIHE)=1456.098 E(IMPR)=209.444 E(VDW )=244.736 E(ELEC)=-15422.257 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=35.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1931.640 E(kin)=7236.106 temperature=499.503 | | Etotal =-9167.746 grad(E)=35.033 E(BOND)=2261.250 E(ANGL)=2021.193 | | E(DIHE)=1471.421 E(IMPR)=226.659 E(VDW )=226.253 E(ELEC)=-15419.225 | | E(HARM)=0.000 E(CDIH)=15.003 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.598 E(kin)=37.414 temperature=2.583 | | Etotal =54.697 grad(E)=0.300 E(BOND)=35.302 E(ANGL)=40.885 | | E(DIHE)=9.774 E(IMPR)=7.406 E(VDW )=18.101 E(ELEC)=43.009 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=8.551 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1588.254 E(kin)=7249.257 temperature=500.410 | | Etotal =-8837.511 grad(E)=35.573 E(BOND)=2317.240 E(ANGL)=2041.239 | | E(DIHE)=1528.681 E(IMPR)=225.488 E(VDW )=400.027 E(ELEC)=-15399.098 | | E(HARM)=0.000 E(CDIH)=16.721 E(NCS )=0.000 E(NOE )=32.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=447.897 E(kin)=52.142 temperature=3.599 | | Etotal =445.387 grad(E)=0.647 E(BOND)=80.927 E(ANGL)=51.387 | | E(DIHE)=70.206 E(IMPR)=14.710 E(VDW )=141.171 E(ELEC)=249.595 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=7.266 | | 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 582586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1950.205 E(kin)=7297.479 temperature=503.739 | | Etotal =-9247.684 grad(E)=34.596 E(BOND)=2208.056 E(ANGL)=2044.363 | | E(DIHE)=1500.319 E(IMPR)=221.069 E(VDW )=229.167 E(ELEC)=-15494.083 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=30.296 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1907.671 E(kin)=7253.160 temperature=500.680 | | Etotal =-9160.831 grad(E)=34.977 E(BOND)=2252.503 E(ANGL)=2040.993 | | E(DIHE)=1485.859 E(IMPR)=218.293 E(VDW )=230.805 E(ELEC)=-15442.050 | | E(HARM)=0.000 E(CDIH)=17.068 E(NCS )=0.000 E(NOE )=35.697 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.936 E(kin)=48.319 temperature=3.335 | | Etotal =56.882 grad(E)=0.290 E(BOND)=40.998 E(ANGL)=39.926 | | E(DIHE)=10.447 E(IMPR)=5.412 E(VDW )=22.293 E(ELEC)=50.390 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=6.770 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1598.901 E(kin)=7249.387 temperature=500.419 | | Etotal =-8848.288 grad(E)=35.553 E(BOND)=2315.082 E(ANGL)=2041.231 | | E(DIHE)=1527.253 E(IMPR)=225.248 E(VDW )=394.386 E(ELEC)=-15400.530 | | E(HARM)=0.000 E(CDIH)=16.732 E(NCS )=0.000 E(NOE )=32.309 | | 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 1500 steps ----------------------- | E(kin)+E(total)=444.127 E(kin)=52.023 temperature=3.591 | | Etotal =441.852 grad(E)=0.647 E(BOND)=80.758 E(ANGL)=51.046 | | E(DIHE)=69.479 E(IMPR)=14.554 E(VDW )=142.142 E(ELEC)=245.693 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=7.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2014.490 E(kin)=7253.089 temperature=500.675 | | Etotal =-9267.578 grad(E)=34.924 E(BOND)=2275.397 E(ANGL)=2008.393 | | E(DIHE)=1457.461 E(IMPR)=215.071 E(VDW )=259.255 E(ELEC)=-15526.056 | | E(HARM)=0.000 E(CDIH)=14.025 E(NCS )=0.000 E(NOE )=28.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1966.030 E(kin)=7251.558 temperature=500.569 | | Etotal =-9217.588 grad(E)=34.965 E(BOND)=2249.532 E(ANGL)=2014.390 | | E(DIHE)=1479.754 E(IMPR)=215.925 E(VDW )=262.012 E(ELEC)=-15481.570 | | E(HARM)=0.000 E(CDIH)=15.430 E(NCS )=0.000 E(NOE )=26.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.943 E(kin)=49.924 temperature=3.446 | | Etotal =55.798 grad(E)=0.341 E(BOND)=48.595 E(ANGL)=31.543 | | E(DIHE)=11.525 E(IMPR)=6.344 E(VDW )=31.216 E(ELEC)=38.216 | | E(HARM)=0.000 E(CDIH)=3.788 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 1550 steps ----------------------------- | E(kin)+E(total)=-1610.744 E(kin)=7249.457 temperature=500.424 | | Etotal =-8860.201 grad(E)=35.534 E(BOND)=2312.968 E(ANGL)=2040.365 | | E(DIHE)=1525.721 E(IMPR)=224.947 E(VDW )=390.116 E(ELEC)=-15403.144 | | E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=32.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=441.711 E(kin)=51.958 temperature=3.587 | | Etotal =439.652 grad(E)=0.648 E(BOND)=80.758 E(ANGL)=50.757 | | E(DIHE)=68.894 E(IMPR)=14.457 E(VDW )=141.884 E(ELEC)=242.219 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=7.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1998.952 E(kin)=7216.298 temperature=498.135 | | Etotal =-9215.250 grad(E)=34.713 E(BOND)=2209.558 E(ANGL)=2056.349 | | E(DIHE)=1483.615 E(IMPR)=227.500 E(VDW )=239.991 E(ELEC)=-15478.424 | | E(HARM)=0.000 E(CDIH)=22.129 E(NCS )=0.000 E(NOE )=24.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2002.633 E(kin)=7239.270 temperature=499.721 | | Etotal =-9241.903 grad(E)=34.938 E(BOND)=2245.867 E(ANGL)=2015.328 | | E(DIHE)=1489.112 E(IMPR)=222.716 E(VDW )=257.568 E(ELEC)=-15519.118 | | E(HARM)=0.000 E(CDIH)=16.275 E(NCS )=0.000 E(NOE )=30.348 | | 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)=17.416 E(kin)=43.432 temperature=2.998 | | Etotal =43.744 grad(E)=0.204 E(BOND)=41.981 E(ANGL)=31.194 | | E(DIHE)=13.370 E(IMPR)=4.642 E(VDW )=26.769 E(ELEC)=32.897 | | E(HARM)=0.000 E(CDIH)=4.236 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 1600 steps ----------------------------- | E(kin)+E(total)=-1622.991 E(kin)=7249.139 temperature=500.402 | | Etotal =-8872.129 grad(E)=35.515 E(BOND)=2310.871 E(ANGL)=2039.583 | | E(DIHE)=1524.577 E(IMPR)=224.877 E(VDW )=385.974 E(ELEC)=-15406.768 | | E(HARM)=0.000 E(CDIH)=16.677 E(NCS )=0.000 E(NOE )=32.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=440.080 E(kin)=51.744 temperature=3.572 | | Etotal =437.863 grad(E)=0.647 E(BOND)=80.681 E(ANGL)=50.449 | | E(DIHE)=68.148 E(IMPR)=14.258 E(VDW )=141.620 E(ELEC)=239.327 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=7.187 | | 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 583822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1962.782 E(kin)=7237.544 temperature=499.602 | | Etotal =-9200.326 grad(E)=35.122 E(BOND)=2238.785 E(ANGL)=2042.469 | | E(DIHE)=1465.740 E(IMPR)=218.709 E(VDW )=219.706 E(ELEC)=-15428.525 | | E(HARM)=0.000 E(CDIH)=18.519 E(NCS )=0.000 E(NOE )=24.272 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.821 E(kin)=7241.034 temperature=499.843 | | Etotal =-9210.855 grad(E)=34.960 E(BOND)=2247.339 E(ANGL)=2006.698 | | E(DIHE)=1474.127 E(IMPR)=221.221 E(VDW )=234.221 E(ELEC)=-15434.816 | | E(HARM)=0.000 E(CDIH)=15.497 E(NCS )=0.000 E(NOE )=24.857 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.183 E(kin)=40.277 temperature=2.780 | | Etotal =39.883 grad(E)=0.232 E(BOND)=38.334 E(ANGL)=42.011 | | E(DIHE)=8.931 E(IMPR)=5.316 E(VDW )=13.686 E(ELEC)=28.546 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=3.605 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1633.501 E(kin)=7248.893 temperature=500.385 | | Etotal =-8882.394 grad(E)=35.498 E(BOND)=2308.946 E(ANGL)=2038.586 | | E(DIHE)=1523.048 E(IMPR)=224.767 E(VDW )=381.375 E(ELEC)=-15407.618 | | E(HARM)=0.000 E(CDIH)=16.641 E(NCS )=0.000 E(NOE )=31.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=437.426 E(kin)=51.452 temperature=3.552 | | Etotal =435.125 grad(E)=0.646 E(BOND)=80.469 E(ANGL)=50.530 | | E(DIHE)=67.681 E(IMPR)=14.085 E(VDW )=141.883 E(ELEC)=235.775 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=7.212 | | 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 583837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2046.052 E(kin)=7187.675 temperature=496.159 | | Etotal =-9233.726 grad(E)=35.023 E(BOND)=2217.805 E(ANGL)=2061.092 | | E(DIHE)=1436.394 E(IMPR)=220.863 E(VDW )=239.317 E(ELEC)=-15448.901 | | E(HARM)=0.000 E(CDIH)=9.240 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.925 E(kin)=7252.087 temperature=500.606 | | Etotal =-9241.012 grad(E)=34.961 E(BOND)=2249.739 E(ANGL)=2031.783 | | E(DIHE)=1457.112 E(IMPR)=221.601 E(VDW )=263.787 E(ELEC)=-15507.016 | | E(HARM)=0.000 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=28.087 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.100 E(kin)=50.978 temperature=3.519 | | Etotal =70.915 grad(E)=0.382 E(BOND)=43.027 E(ANGL)=34.060 | | E(DIHE)=12.322 E(IMPR)=7.680 E(VDW )=23.242 E(ELEC)=35.864 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=3.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1643.954 E(kin)=7248.987 temperature=500.392 | | Etotal =-8892.941 grad(E)=35.483 E(BOND)=2307.204 E(ANGL)=2038.386 | | E(DIHE)=1521.109 E(IMPR)=224.673 E(VDW )=377.917 E(ELEC)=-15410.542 | | E(HARM)=0.000 E(CDIH)=16.561 E(NCS )=0.000 E(NOE )=31.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=435.191 E(kin)=51.441 temperature=3.551 | | Etotal =433.110 grad(E)=0.646 E(BOND)=80.246 E(ANGL)=50.136 | | E(DIHE)=67.635 E(IMPR)=13.949 E(VDW )=141.242 E(ELEC)=232.969 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=7.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1975.539 E(kin)=7195.554 temperature=496.703 | | Etotal =-9171.093 grad(E)=35.229 E(BOND)=2227.476 E(ANGL)=2059.197 | | E(DIHE)=1453.723 E(IMPR)=235.908 E(VDW )=239.405 E(ELEC)=-15419.814 | | E(HARM)=0.000 E(CDIH)=9.569 E(NCS )=0.000 E(NOE )=23.443 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.681 E(kin)=7236.310 temperature=499.517 | | Etotal =-9166.992 grad(E)=35.046 E(BOND)=2257.876 E(ANGL)=2043.056 | | E(DIHE)=1446.257 E(IMPR)=231.229 E(VDW )=275.706 E(ELEC)=-15463.394 | | E(HARM)=0.000 E(CDIH)=11.925 E(NCS )=0.000 E(NOE )=30.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.991 E(kin)=58.661 temperature=4.049 | | Etotal =72.687 grad(E)=0.335 E(BOND)=39.829 E(ANGL)=38.807 | | E(DIHE)=11.187 E(IMPR)=7.137 E(VDW )=32.491 E(ELEC)=26.950 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1652.147 E(kin)=7248.625 temperature=500.367 | | Etotal =-8900.771 grad(E)=35.470 E(BOND)=2305.795 E(ANGL)=2038.519 | | E(DIHE)=1518.970 E(IMPR)=224.861 E(VDW )=374.997 E(ELEC)=-15412.052 | | E(HARM)=0.000 E(CDIH)=16.428 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=431.695 E(kin)=51.705 temperature=3.569 | | Etotal =429.488 grad(E)=0.643 E(BOND)=79.801 E(ANGL)=49.854 | | E(DIHE)=67.845 E(IMPR)=13.844 E(VDW )=140.355 E(ELEC)=229.831 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=7.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1969.564 E(kin)=7288.608 temperature=503.127 | | Etotal =-9258.172 grad(E)=34.836 E(BOND)=2184.824 E(ANGL)=2025.871 | | E(DIHE)=1443.276 E(IMPR)=247.274 E(VDW )=280.944 E(ELEC)=-15477.995 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=25.468 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1919.624 E(kin)=7243.838 temperature=500.036 | | Etotal =-9163.462 grad(E)=35.020 E(BOND)=2249.594 E(ANGL)=1992.200 | | E(DIHE)=1454.712 E(IMPR)=230.525 E(VDW )=236.744 E(ELEC)=-15369.345 | | E(HARM)=0.000 E(CDIH)=14.990 E(NCS )=0.000 E(NOE )=27.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.522 E(kin)=49.023 temperature=3.384 | | Etotal =53.064 grad(E)=0.317 E(BOND)=40.660 E(ANGL)=36.018 | | E(DIHE)=8.984 E(IMPR)=11.217 E(VDW )=15.045 E(ELEC)=51.678 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1659.577 E(kin)=7248.492 temperature=500.358 | | Etotal =-8908.068 grad(E)=35.458 E(BOND)=2304.234 E(ANGL)=2037.233 | | E(DIHE)=1517.185 E(IMPR)=225.018 E(VDW )=371.156 E(ELEC)=-15410.865 | | E(HARM)=0.000 E(CDIH)=16.388 E(NCS )=0.000 E(NOE )=31.583 | | 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 1800 steps ----------------------- | E(kin)+E(total)=427.942 E(kin)=51.638 temperature=3.565 | | Etotal =425.767 grad(E)=0.641 E(BOND)=79.515 E(ANGL)=50.103 | | E(DIHE)=67.741 E(IMPR)=13.809 E(VDW )=140.267 E(ELEC)=226.888 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1928.940 E(kin)=7268.115 temperature=501.712 | | Etotal =-9197.055 grad(E)=35.101 E(BOND)=2224.520 E(ANGL)=2028.792 | | E(DIHE)=1461.573 E(IMPR)=220.679 E(VDW )=288.313 E(ELEC)=-15467.178 | | E(HARM)=0.000 E(CDIH)=17.707 E(NCS )=0.000 E(NOE )=28.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2020.142 E(kin)=7238.856 temperature=499.692 | | Etotal =-9258.998 grad(E)=34.888 E(BOND)=2242.954 E(ANGL)=1994.464 | | E(DIHE)=1454.839 E(IMPR)=224.628 E(VDW )=262.964 E(ELEC)=-15481.350 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=29.944 | | 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)=51.487 E(kin)=50.414 temperature=3.480 | | Etotal =71.479 grad(E)=0.179 E(BOND)=34.964 E(ANGL)=40.273 | | E(DIHE)=9.967 E(IMPR)=10.585 E(VDW )=25.721 E(ELEC)=53.341 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=3.878 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1669.322 E(kin)=7248.231 temperature=500.340 | | Etotal =-8917.553 grad(E)=35.442 E(BOND)=2302.578 E(ANGL)=2036.077 | | E(DIHE)=1515.500 E(IMPR)=225.008 E(VDW )=368.232 E(ELEC)=-15412.770 | | E(HARM)=0.000 E(CDIH)=16.285 E(NCS )=0.000 E(NOE )=31.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=426.234 E(kin)=51.629 temperature=3.564 | | Etotal =423.975 grad(E)=0.639 E(BOND)=79.268 E(ANGL)=50.343 | | E(DIHE)=67.599 E(IMPR)=13.732 E(VDW )=139.530 E(ELEC)=224.264 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=7.005 | | 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 583238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1942.844 E(kin)=7311.079 temperature=504.678 | | Etotal =-9253.923 grad(E)=34.968 E(BOND)=2223.746 E(ANGL)=2053.684 | | E(DIHE)=1464.121 E(IMPR)=223.063 E(VDW )=186.101 E(ELEC)=-15461.136 | | E(HARM)=0.000 E(CDIH)=17.712 E(NCS )=0.000 E(NOE )=38.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1908.544 E(kin)=7245.752 temperature=500.168 | | Etotal =-9154.296 grad(E)=35.057 E(BOND)=2258.360 E(ANGL)=2022.287 | | E(DIHE)=1459.657 E(IMPR)=230.883 E(VDW )=262.609 E(ELEC)=-15427.786 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=27.077 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.635 E(kin)=48.644 temperature=3.358 | | Etotal =53.006 grad(E)=0.275 E(BOND)=40.697 E(ANGL)=38.276 | | E(DIHE)=4.083 E(IMPR)=4.308 E(VDW )=32.031 E(ELEC)=55.648 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1675.617 E(kin)=7248.166 temperature=500.335 | | Etotal =-8923.783 grad(E)=35.432 E(BOND)=2301.414 E(ANGL)=2035.714 | | E(DIHE)=1514.031 E(IMPR)=225.162 E(VDW )=365.453 E(ELEC)=-15413.166 | | E(HARM)=0.000 E(CDIH)=16.188 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 1900 steps ----------------------- | E(kin)+E(total)=422.347 E(kin)=51.554 temperature=3.559 | | Etotal =420.160 grad(E)=0.635 E(BOND)=78.815 E(ANGL)=50.111 | | E(DIHE)=67.304 E(IMPR)=13.601 E(VDW )=138.814 E(ELEC)=221.491 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=6.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1760.693 E(kin)=7255.292 temperature=500.827 | | Etotal =-9015.985 grad(E)=35.178 E(BOND)=2250.398 E(ANGL)=2055.472 | | E(DIHE)=1461.631 E(IMPR)=221.107 E(VDW )=311.725 E(ELEC)=-15364.271 | | E(HARM)=0.000 E(CDIH)=23.591 E(NCS )=0.000 E(NOE )=24.362 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1884.399 E(kin)=7218.757 temperature=498.305 | | Etotal =-9103.156 grad(E)=35.158 E(BOND)=2261.815 E(ANGL)=2062.321 | | E(DIHE)=1452.621 E(IMPR)=215.388 E(VDW )=222.490 E(ELEC)=-15362.726 | | E(HARM)=0.000 E(CDIH)=14.715 E(NCS )=0.000 E(NOE )=30.219 | | 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)=79.808 E(kin)=44.565 temperature=3.076 | | Etotal =96.401 grad(E)=0.295 E(BOND)=41.422 E(ANGL)=35.377 | | E(DIHE)=6.383 E(IMPR)=6.900 E(VDW )=49.481 E(ELEC)=39.754 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1680.970 E(kin)=7247.412 temperature=500.283 | | Etotal =-8928.382 grad(E)=35.425 E(BOND)=2300.399 E(ANGL)=2036.396 | | E(DIHE)=1512.456 E(IMPR)=224.912 E(VDW )=361.787 E(ELEC)=-15411.872 | | E(HARM)=0.000 E(CDIH)=16.151 E(NCS )=0.000 E(NOE )=31.390 | | 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 1950 steps ----------------------- | E(kin)+E(total)=418.396 E(kin)=51.597 temperature=3.562 | | Etotal =415.993 grad(E)=0.630 E(BOND)=78.331 E(ANGL)=49.965 | | E(DIHE)=67.148 E(IMPR)=13.559 E(VDW )=139.099 E(ELEC)=218.871 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=6.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1890.665 E(kin)=7247.869 temperature=500.315 | | Etotal =-9138.534 grad(E)=35.108 E(BOND)=2236.975 E(ANGL)=2079.311 | | E(DIHE)=1460.641 E(IMPR)=221.618 E(VDW )=259.149 E(ELEC)=-15429.140 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=20.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.109 E(kin)=7259.757 temperature=501.135 | | Etotal =-9088.866 grad(E)=35.293 E(BOND)=2279.090 E(ANGL)=2051.043 | | E(DIHE)=1452.591 E(IMPR)=225.338 E(VDW )=294.464 E(ELEC)=-15436.019 | | E(HARM)=0.000 E(CDIH)=16.727 E(NCS )=0.000 E(NOE )=27.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.001 E(kin)=28.370 temperature=1.958 | | Etotal =51.002 grad(E)=0.153 E(BOND)=36.231 E(ANGL)=27.748 | | E(DIHE)=9.402 E(IMPR)=6.228 E(VDW )=11.347 E(ELEC)=38.692 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=5.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1684.674 E(kin)=7247.721 temperature=500.304 | | Etotal =-8932.394 grad(E)=35.422 E(BOND)=2299.866 E(ANGL)=2036.762 | | E(DIHE)=1510.959 E(IMPR)=224.922 E(VDW )=360.104 E(ELEC)=-15412.476 | | E(HARM)=0.000 E(CDIH)=16.165 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=413.847 E(kin)=51.181 temperature=3.533 | | Etotal =411.603 grad(E)=0.623 E(BOND)=77.628 E(ANGL)=49.584 | | E(DIHE)=66.976 E(IMPR)=13.425 E(VDW )=137.763 E(ELEC)=216.237 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=6.925 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.00206 -0.02580 0.02910 ang. mom. [amu A/ps] : 97559.47015-230217.65974 -48417.66906 kin. ener. [Kcal/mol] : 0.44057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 580749 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)=-722.236 E(kin)=7336.579 temperature=506.438 | | Etotal =-8058.815 grad(E)=34.551 E(BOND)=2190.043 E(ANGL)=2143.555 | | E(DIHE)=2434.402 E(IMPR)=310.265 E(VDW )=259.149 E(ELEC)=-15429.140 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=20.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-978.248 E(kin)=7240.579 temperature=499.811 | | Etotal =-8218.827 grad(E)=35.739 E(BOND)=2361.286 E(ANGL)=2101.104 | | E(DIHE)=2293.060 E(IMPR)=246.659 E(VDW )=284.832 E(ELEC)=-15546.825 | | E(HARM)=0.000 E(CDIH)=14.523 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-802.879 E(kin)=7276.048 temperature=502.260 | | Etotal =-8078.927 grad(E)=35.855 E(BOND)=2336.915 E(ANGL)=2130.327 | | E(DIHE)=2327.142 E(IMPR)=277.792 E(VDW )=315.711 E(ELEC)=-15511.017 | | E(HARM)=0.000 E(CDIH)=19.280 E(NCS )=0.000 E(NOE )=24.923 | | 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)=98.191 E(kin)=61.406 temperature=4.239 | | Etotal =125.155 grad(E)=0.440 E(BOND)=41.612 E(ANGL)=50.841 | | E(DIHE)=37.944 E(IMPR)=22.453 E(VDW )=37.626 E(ELEC)=55.028 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-955.770 E(kin)=7223.045 temperature=498.601 | | Etotal =-8178.815 grad(E)=35.804 E(BOND)=2276.645 E(ANGL)=2098.690 | | E(DIHE)=2311.921 E(IMPR)=275.926 E(VDW )=205.023 E(ELEC)=-15380.462 | | E(HARM)=0.000 E(CDIH)=10.160 E(NCS )=0.000 E(NOE )=23.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1015.879 E(kin)=7240.502 temperature=499.806 | | Etotal =-8256.381 grad(E)=35.598 E(BOND)=2301.024 E(ANGL)=2094.162 | | E(DIHE)=2297.866 E(IMPR)=271.720 E(VDW )=254.602 E(ELEC)=-15518.069 | | E(HARM)=0.000 E(CDIH)=15.144 E(NCS )=0.000 E(NOE )=27.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.868 E(kin)=64.309 temperature=4.439 | | Etotal =78.241 grad(E)=0.420 E(BOND)=41.258 E(ANGL)=49.612 | | E(DIHE)=7.132 E(IMPR)=16.043 E(VDW )=26.490 E(ELEC)=53.810 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-909.379 E(kin)=7258.275 temperature=501.033 | | Etotal =-8167.654 grad(E)=35.726 E(BOND)=2318.969 E(ANGL)=2112.244 | | E(DIHE)=2312.504 E(IMPR)=274.756 E(VDW )=285.157 E(ELEC)=-15514.543 | | E(HARM)=0.000 E(CDIH)=17.212 E(NCS )=0.000 E(NOE )=26.048 | | 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 100 steps ----------------------- | E(kin)+E(total)=131.206 E(kin)=65.338 temperature=4.510 | | Etotal =136.986 grad(E)=0.449 E(BOND)=45.155 E(ANGL)=53.386 | | E(DIHE)=30.977 E(IMPR)=19.748 E(VDW )=44.635 E(ELEC)=54.536 | | E(HARM)=0.000 E(CDIH)=4.884 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 | ------------------------------------------------------------------------------- NBONDS: found 583051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-951.314 E(kin)=7172.983 temperature=495.145 | | Etotal =-8124.296 grad(E)=36.059 E(BOND)=2337.754 E(ANGL)=2107.828 | | E(DIHE)=2285.534 E(IMPR)=285.875 E(VDW )=185.123 E(ELEC)=-15357.126 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=18.097 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-930.481 E(kin)=7242.250 temperature=499.927 | | Etotal =-8172.731 grad(E)=35.642 E(BOND)=2299.743 E(ANGL)=2065.997 | | E(DIHE)=2294.136 E(IMPR)=277.192 E(VDW )=194.843 E(ELEC)=-15341.442 | | E(HARM)=0.000 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=23.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.089 E(kin)=52.816 temperature=3.646 | | Etotal =61.156 grad(E)=0.291 E(BOND)=30.859 E(ANGL)=45.224 | | E(DIHE)=14.321 E(IMPR)=5.605 E(VDW )=19.876 E(ELEC)=39.081 | | E(HARM)=0.000 E(CDIH)=5.610 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-916.413 E(kin)=7252.934 temperature=500.664 | | Etotal =-8169.346 grad(E)=35.698 E(BOND)=2312.561 E(ANGL)=2096.829 | | E(DIHE)=2306.381 E(IMPR)=275.568 E(VDW )=255.052 E(ELEC)=-15456.843 | | E(HARM)=0.000 E(CDIH)=16.011 E(NCS )=0.000 E(NOE )=25.095 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.814 E(kin)=61.911 temperature=4.274 | | Etotal =117.314 grad(E)=0.405 E(BOND)=41.939 E(ANGL)=55.291 | | E(DIHE)=27.983 E(IMPR)=16.486 E(VDW )=57.205 E(ELEC)=95.658 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=6.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-942.553 E(kin)=7217.153 temperature=498.194 | | Etotal =-8159.707 grad(E)=36.044 E(BOND)=2354.877 E(ANGL)=2055.004 | | E(DIHE)=2296.218 E(IMPR)=292.397 E(VDW )=274.540 E(ELEC)=-15483.904 | | E(HARM)=0.000 E(CDIH)=14.728 E(NCS )=0.000 E(NOE )=36.434 | | 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)=-942.522 E(kin)=7244.244 temperature=500.064 | | Etotal =-8186.766 grad(E)=35.677 E(BOND)=2298.648 E(ANGL)=2070.496 | | E(DIHE)=2304.170 E(IMPR)=284.997 E(VDW )=240.086 E(ELEC)=-15424.012 | | E(HARM)=0.000 E(CDIH)=11.366 E(NCS )=0.000 E(NOE )=27.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.794 E(kin)=44.026 temperature=3.039 | | Etotal =46.508 grad(E)=0.383 E(BOND)=35.522 E(ANGL)=29.751 | | E(DIHE)=10.947 E(IMPR)=6.392 E(VDW )=27.640 E(ELEC)=38.802 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=8.591 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-922.940 E(kin)=7250.761 temperature=500.514 | | Etotal =-8173.701 grad(E)=35.693 E(BOND)=2309.082 E(ANGL)=2090.246 | | E(DIHE)=2305.828 E(IMPR)=277.925 E(VDW )=251.311 E(ELEC)=-15448.635 | | E(HARM)=0.000 E(CDIH)=14.849 E(NCS )=0.000 E(NOE )=25.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.923 E(kin)=58.081 temperature=4.009 | | Etotal =104.497 grad(E)=0.400 E(BOND)=40.877 E(ANGL)=51.421 | | E(DIHE)=24.863 E(IMPR)=15.189 E(VDW )=51.839 E(ELEC)=86.264 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=6.873 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.00927 0.05613 -0.01499 ang. mom. [amu A/ps] :-101628.03189-321383.47494-116046.54134 kin. ener. [Kcal/mol] : 1.00503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-1215.235 E(kin)=6814.389 temperature=470.392 | | Etotal =-8029.624 grad(E)=35.546 E(BOND)=2310.233 E(ANGL)=2112.772 | | E(DIHE)=2296.218 E(IMPR)=409.355 E(VDW )=274.540 E(ELEC)=-15483.904 | | E(HARM)=0.000 E(CDIH)=14.728 E(NCS )=0.000 E(NOE )=36.434 | | 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 585914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1565.356 E(kin)=6851.106 temperature=472.926 | | Etotal =-8416.462 grad(E)=35.226 E(BOND)=2328.719 E(ANGL)=1970.187 | | E(DIHE)=2274.503 E(IMPR)=312.572 E(VDW )=305.885 E(ELEC)=-15649.516 | | E(HARM)=0.000 E(CDIH)=12.149 E(NCS )=0.000 E(NOE )=29.037 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1394.044 E(kin)=6925.755 temperature=478.079 | | Etotal =-8319.799 grad(E)=35.057 E(BOND)=2262.150 E(ANGL)=2006.602 | | E(DIHE)=2293.935 E(IMPR)=331.860 E(VDW )=307.679 E(ELEC)=-15568.741 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=35.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.916 E(kin)=54.209 temperature=3.742 | | Etotal =119.946 grad(E)=0.403 E(BOND)=41.312 E(ANGL)=48.689 | | E(DIHE)=14.757 E(IMPR)=29.328 E(VDW )=34.203 E(ELEC)=75.900 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=5.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1753.798 E(kin)=6973.975 temperature=481.408 | | Etotal =-8727.773 grad(E)=34.369 E(BOND)=2254.104 E(ANGL)=1821.679 | | E(DIHE)=2306.894 E(IMPR)=316.432 E(VDW )=290.876 E(ELEC)=-15753.499 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=26.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1670.991 E(kin)=6906.181 temperature=476.728 | | Etotal =-8577.171 grad(E)=34.734 E(BOND)=2237.854 E(ANGL)=1962.134 | | E(DIHE)=2282.110 E(IMPR)=307.613 E(VDW )=295.249 E(ELEC)=-15704.973 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=28.859 | | 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)=63.304 E(kin)=62.435 temperature=4.310 | | Etotal =86.014 grad(E)=0.434 E(BOND)=40.571 E(ANGL)=49.514 | | E(DIHE)=10.755 E(IMPR)=11.726 E(VDW )=22.058 E(ELEC)=46.128 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1532.517 E(kin)=6915.968 temperature=477.404 | | Etotal =-8448.485 grad(E)=34.895 E(BOND)=2250.002 E(ANGL)=1984.368 | | E(DIHE)=2288.022 E(IMPR)=319.736 E(VDW )=301.464 E(ELEC)=-15636.857 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=32.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.993 E(kin)=59.280 temperature=4.092 | | Etotal =165.689 grad(E)=0.449 E(BOND)=42.707 E(ANGL)=53.903 | | E(DIHE)=14.201 E(IMPR)=25.413 E(VDW )=29.442 E(ELEC)=92.650 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=5.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1788.517 E(kin)=6921.224 temperature=477.767 | | Etotal =-8709.741 grad(E)=34.291 E(BOND)=2237.836 E(ANGL)=1884.648 | | E(DIHE)=2283.935 E(IMPR)=287.956 E(VDW )=321.112 E(ELEC)=-15766.817 | | E(HARM)=0.000 E(CDIH)=16.458 E(NCS )=0.000 E(NOE )=25.131 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1784.740 E(kin)=6883.102 temperature=475.135 | | Etotal =-8667.842 grad(E)=34.648 E(BOND)=2227.986 E(ANGL)=1938.311 | | E(DIHE)=2282.076 E(IMPR)=293.823 E(VDW )=316.125 E(ELEC)=-15767.148 | | E(HARM)=0.000 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=26.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.508 E(kin)=47.209 temperature=3.259 | | Etotal =47.320 grad(E)=0.347 E(BOND)=46.220 E(ANGL)=48.836 | | E(DIHE)=13.328 E(IMPR)=11.935 E(VDW )=19.763 E(ELEC)=29.195 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=6.581 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1616.592 E(kin)=6905.012 temperature=476.648 | | Etotal =-8521.604 grad(E)=34.813 E(BOND)=2242.663 E(ANGL)=1969.016 | | E(DIHE)=2286.040 E(IMPR)=311.098 E(VDW )=306.351 E(ELEC)=-15680.287 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=30.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.417 E(kin)=57.669 temperature=3.981 | | Etotal =172.456 grad(E)=0.434 E(BOND)=45.119 E(ANGL)=56.598 | | E(DIHE)=14.196 E(IMPR)=25.045 E(VDW )=27.492 E(ELEC)=98.890 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=6.594 | | 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 584321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1797.980 E(kin)=6922.044 temperature=477.823 | | Etotal =-8720.024 grad(E)=34.010 E(BOND)=2168.025 E(ANGL)=1886.983 | | E(DIHE)=2305.105 E(IMPR)=300.715 E(VDW )=211.811 E(ELEC)=-15638.640 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=32.453 | | 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)=-1776.767 E(kin)=6882.041 temperature=475.062 | | Etotal =-8658.807 grad(E)=34.592 E(BOND)=2227.570 E(ANGL)=1942.560 | | E(DIHE)=2282.361 E(IMPR)=288.591 E(VDW )=281.903 E(ELEC)=-15722.526 | | E(HARM)=0.000 E(CDIH)=12.848 E(NCS )=0.000 E(NOE )=27.885 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.281 E(kin)=48.416 temperature=3.342 | | Etotal =55.986 grad(E)=0.404 E(BOND)=31.605 E(ANGL)=49.131 | | E(DIHE)=12.639 E(IMPR)=7.976 E(VDW )=40.496 E(ELEC)=49.348 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1656.635 E(kin)=6899.269 temperature=476.251 | | Etotal =-8555.905 grad(E)=34.758 E(BOND)=2238.890 E(ANGL)=1962.402 | | E(DIHE)=2285.121 E(IMPR)=305.472 E(VDW )=300.239 E(ELEC)=-15690.847 | | E(HARM)=0.000 E(CDIH)=13.271 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.532 E(kin)=56.385 temperature=3.892 | | Etotal =163.153 grad(E)=0.437 E(BOND)=42.652 E(ANGL)=56.011 | | E(DIHE)=13.914 E(IMPR)=24.111 E(VDW )=32.999 E(ELEC)=90.982 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=6.138 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.03306 0.03969 0.04870 ang. mom. [amu A/ps] : 185791.23870-217851.82797-296062.24409 kin. ener. [Kcal/mol] : 1.46346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-2030.318 E(kin)=6551.793 temperature=452.265 | | Etotal =-8582.111 grad(E)=33.629 E(BOND)=2128.000 E(ANGL)=1944.635 | | E(DIHE)=2305.105 E(IMPR)=421.001 E(VDW )=211.811 E(ELEC)=-15638.640 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=32.453 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2437.763 E(kin)=6522.883 temperature=450.269 | | Etotal =-8960.647 grad(E)=33.038 E(BOND)=2119.746 E(ANGL)=1837.253 | | E(DIHE)=2259.736 E(IMPR)=324.873 E(VDW )=218.131 E(ELEC)=-15756.233 | | E(HARM)=0.000 E(CDIH)=10.923 E(NCS )=0.000 E(NOE )=24.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2251.513 E(kin)=6568.374 temperature=453.410 | | Etotal =-8819.887 grad(E)=33.436 E(BOND)=2130.710 E(ANGL)=1904.749 | | E(DIHE)=2276.842 E(IMPR)=348.718 E(VDW )=203.668 E(ELEC)=-15728.758 | | E(HARM)=0.000 E(CDIH)=15.585 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)=117.600 E(kin)=40.890 temperature=2.823 | | Etotal =115.093 grad(E)=0.380 E(BOND)=34.772 E(ANGL)=44.344 | | E(DIHE)=16.938 E(IMPR)=21.063 E(VDW )=46.140 E(ELEC)=40.216 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=5.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2555.308 E(kin)=6485.896 temperature=447.716 | | Etotal =-9041.204 grad(E)=32.897 E(BOND)=2150.243 E(ANGL)=1739.529 | | E(DIHE)=2280.230 E(IMPR)=352.314 E(VDW )=330.450 E(ELEC)=-15937.290 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=29.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.861 E(kin)=6532.287 temperature=450.919 | | Etotal =-8998.148 grad(E)=33.164 E(BOND)=2109.878 E(ANGL)=1835.124 | | E(DIHE)=2270.678 E(IMPR)=332.806 E(VDW )=275.188 E(ELEC)=-15865.477 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=30.233 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.148 E(kin)=51.336 temperature=3.544 | | Etotal =85.789 grad(E)=0.438 E(BOND)=34.056 E(ANGL)=41.867 | | E(DIHE)=8.012 E(IMPR)=12.589 E(VDW )=24.870 E(ELEC)=76.816 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=4.992 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2358.687 E(kin)=6550.330 temperature=452.164 | | Etotal =-8909.018 grad(E)=33.300 E(BOND)=2120.294 E(ANGL)=1869.936 | | E(DIHE)=2273.760 E(IMPR)=340.762 E(VDW )=239.428 E(ELEC)=-15797.117 | | E(HARM)=0.000 E(CDIH)=14.503 E(NCS )=0.000 E(NOE )=29.417 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.260 E(kin)=49.792 temperature=3.437 | | Etotal =135.083 grad(E)=0.432 E(BOND)=35.957 E(ANGL)=55.422 | | E(DIHE)=13.603 E(IMPR)=19.088 E(VDW )=51.502 E(ELEC)=91.826 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=5.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2567.385 E(kin)=6523.505 temperature=450.312 | | Etotal =-9090.890 grad(E)=32.853 E(BOND)=2135.868 E(ANGL)=1836.309 | | E(DIHE)=2274.897 E(IMPR)=340.112 E(VDW )=313.726 E(ELEC)=-16026.931 | | E(HARM)=0.000 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=23.814 | | 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)=-2510.300 E(kin)=6521.481 temperature=450.173 | | Etotal =-9031.781 grad(E)=33.143 E(BOND)=2105.034 E(ANGL)=1850.942 | | E(DIHE)=2272.955 E(IMPR)=346.880 E(VDW )=349.451 E(ELEC)=-15990.002 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=22.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.441 E(kin)=55.377 temperature=3.823 | | Etotal =60.219 grad(E)=0.390 E(BOND)=27.831 E(ANGL)=47.575 | | E(DIHE)=5.562 E(IMPR)=9.540 E(VDW )=46.754 E(ELEC)=49.307 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=5.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2409.225 E(kin)=6540.714 temperature=451.500 | | Etotal =-8949.939 grad(E)=33.248 E(BOND)=2115.207 E(ANGL)=1863.605 | | E(DIHE)=2273.492 E(IMPR)=342.801 E(VDW )=276.102 E(ELEC)=-15861.412 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=27.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.925 E(kin)=53.479 temperature=3.692 | | Etotal =129.317 grad(E)=0.425 E(BOND)=34.233 E(ANGL)=53.687 | | E(DIHE)=11.568 E(IMPR)=16.780 E(VDW )=72.021 E(ELEC)=121.241 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=6.276 | | 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 588487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2523.251 E(kin)=6538.648 temperature=451.358 | | Etotal =-9061.900 grad(E)=33.397 E(BOND)=2108.919 E(ANGL)=1841.702 | | E(DIHE)=2275.367 E(IMPR)=331.308 E(VDW )=289.383 E(ELEC)=-15953.956 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=35.109 | | 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)=-2519.293 E(kin)=6514.867 temperature=449.716 | | Etotal =-9034.160 grad(E)=33.198 E(BOND)=2105.980 E(ANGL)=1839.434 | | E(DIHE)=2283.217 E(IMPR)=334.424 E(VDW )=292.294 E(ELEC)=-15935.937 | | E(HARM)=0.000 E(CDIH)=12.297 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.164 E(kin)=55.998 temperature=3.866 | | Etotal =57.170 grad(E)=0.505 E(BOND)=31.454 E(ANGL)=51.863 | | E(DIHE)=7.227 E(IMPR)=8.791 E(VDW )=34.570 E(ELEC)=46.963 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=4.157 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2436.742 E(kin)=6534.252 temperature=451.054 | | Etotal =-8970.994 grad(E)=33.235 E(BOND)=2112.900 E(ANGL)=1857.562 | | E(DIHE)=2275.923 E(IMPR)=340.707 E(VDW )=280.150 E(ELEC)=-15880.043 | | E(HARM)=0.000 E(CDIH)=12.968 E(NCS )=0.000 E(NOE )=28.838 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.925 E(kin)=55.265 temperature=3.815 | | Etotal =121.199 grad(E)=0.447 E(BOND)=33.797 E(ANGL)=54.256 | | E(DIHE)=11.452 E(IMPR)=15.609 E(VDW )=65.101 E(ELEC)=112.327 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.05983 0.00742 -0.02169 ang. mom. [amu A/ps] : -60307.64648 71937.38764 17978.19346 kin. ener. [Kcal/mol] : 1.19215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-2720.701 E(kin)=6191.740 temperature=427.411 | | Etotal =-8912.441 grad(E)=33.092 E(BOND)=2070.776 E(ANGL)=1896.780 | | E(DIHE)=2275.367 E(IMPR)=463.831 E(VDW )=289.383 E(ELEC)=-15953.956 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=35.109 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3168.982 E(kin)=6301.295 temperature=434.973 | | Etotal =-9470.278 grad(E)=31.916 E(BOND)=1967.654 E(ANGL)=1740.743 | | E(DIHE)=2283.521 E(IMPR)=383.621 E(VDW )=312.536 E(ELEC)=-16189.349 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=23.452 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2988.349 E(kin)=6213.840 temperature=428.936 | | Etotal =-9202.190 grad(E)=32.581 E(BOND)=2031.702 E(ANGL)=1824.380 | | E(DIHE)=2277.971 E(IMPR)=397.041 E(VDW )=302.093 E(ELEC)=-16073.471 | | E(HARM)=0.000 E(CDIH)=12.322 E(NCS )=0.000 E(NOE )=25.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.493 E(kin)=36.179 temperature=2.497 | | Etotal =121.766 grad(E)=0.262 E(BOND)=28.498 E(ANGL)=40.865 | | E(DIHE)=6.441 E(IMPR)=27.415 E(VDW )=14.003 E(ELEC)=74.460 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=3.304 | | 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 591690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3270.849 E(kin)=6173.186 temperature=426.130 | | Etotal =-9444.035 grad(E)=31.845 E(BOND)=1981.377 E(ANGL)=1737.690 | | E(DIHE)=2287.861 E(IMPR)=382.030 E(VDW )=338.145 E(ELEC)=-16214.440 | | E(HARM)=0.000 E(CDIH)=17.716 E(NCS )=0.000 E(NOE )=25.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3264.677 E(kin)=6166.009 temperature=425.635 | | Etotal =-9430.686 grad(E)=32.203 E(BOND)=1997.350 E(ANGL)=1780.737 | | E(DIHE)=2275.724 E(IMPR)=371.133 E(VDW )=326.767 E(ELEC)=-16222.074 | | E(HARM)=0.000 E(CDIH)=12.890 E(NCS )=0.000 E(NOE )=26.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.458 E(kin)=44.566 temperature=3.076 | | Etotal =42.445 grad(E)=0.245 E(BOND)=30.467 E(ANGL)=43.358 | | E(DIHE)=10.073 E(IMPR)=13.377 E(VDW )=15.322 E(ELEC)=16.744 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=1.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3126.513 E(kin)=6189.925 temperature=427.286 | | Etotal =-9316.438 grad(E)=32.392 E(BOND)=2014.526 E(ANGL)=1802.559 | | E(DIHE)=2276.847 E(IMPR)=384.087 E(VDW )=314.430 E(ELEC)=-16147.773 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=26.279 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.622 E(kin)=47.111 temperature=3.252 | | Etotal =146.175 grad(E)=0.316 E(BOND)=34.135 E(ANGL)=47.446 | | E(DIHE)=8.529 E(IMPR)=25.161 E(VDW )=19.173 E(ELEC)=91.832 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=2.724 | | 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 593818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3363.772 E(kin)=6125.915 temperature=422.867 | | Etotal =-9489.687 grad(E)=32.296 E(BOND)=1997.642 E(ANGL)=1747.303 | | E(DIHE)=2265.854 E(IMPR)=360.017 E(VDW )=342.840 E(ELEC)=-16245.070 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=29.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3348.115 E(kin)=6168.424 temperature=425.801 | | Etotal =-9516.539 grad(E)=32.076 E(BOND)=1995.210 E(ANGL)=1764.294 | | E(DIHE)=2276.844 E(IMPR)=352.340 E(VDW )=357.151 E(ELEC)=-16302.128 | | E(HARM)=0.000 E(CDIH)=12.622 E(NCS )=0.000 E(NOE )=27.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.538 E(kin)=48.985 temperature=3.381 | | Etotal =61.848 grad(E)=0.316 E(BOND)=35.988 E(ANGL)=18.084 | | E(DIHE)=10.749 E(IMPR)=11.129 E(VDW )=16.630 E(ELEC)=39.254 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=1.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3200.381 E(kin)=6182.758 temperature=426.791 | | Etotal =-9383.138 grad(E)=32.287 E(BOND)=2008.088 E(ANGL)=1789.804 | | E(DIHE)=2276.846 E(IMPR)=373.505 E(VDW )=328.670 E(ELEC)=-16199.225 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=26.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.270 E(kin)=48.808 temperature=3.369 | | Etotal =156.261 grad(E)=0.350 E(BOND)=35.936 E(ANGL)=43.990 | | E(DIHE)=9.328 E(IMPR)=26.216 E(VDW )=27.255 E(ELEC)=106.912 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=2.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3393.182 E(kin)=6173.213 temperature=426.132 | | Etotal =-9566.395 grad(E)=32.040 E(BOND)=1992.018 E(ANGL)=1776.863 | | E(DIHE)=2254.320 E(IMPR)=385.511 E(VDW )=350.780 E(ELEC)=-16360.961 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=23.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3335.883 E(kin)=6161.267 temperature=425.307 | | Etotal =-9497.149 grad(E)=32.128 E(BOND)=1995.045 E(ANGL)=1776.989 | | E(DIHE)=2276.906 E(IMPR)=370.507 E(VDW )=332.013 E(ELEC)=-16289.112 | | E(HARM)=0.000 E(CDIH)=11.568 E(NCS )=0.000 E(NOE )=28.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.761 E(kin)=40.192 temperature=2.774 | | Etotal =50.003 grad(E)=0.187 E(BOND)=27.033 E(ANGL)=24.120 | | E(DIHE)=10.885 E(IMPR)=11.596 E(VDW )=17.833 E(ELEC)=54.519 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3234.256 E(kin)=6177.385 temperature=426.420 | | Etotal =-9411.641 grad(E)=32.247 E(BOND)=2004.827 E(ANGL)=1786.600 | | E(DIHE)=2276.861 E(IMPR)=372.755 E(VDW )=329.506 E(ELEC)=-16221.696 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=27.155 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.413 E(kin)=47.719 temperature=3.294 | | Etotal =146.204 grad(E)=0.324 E(BOND)=34.397 E(ANGL)=40.343 | | E(DIHE)=9.740 E(IMPR)=23.469 E(VDW )=25.273 E(ELEC)=104.071 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=3.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.04604 0.01719 -0.01471 ang. mom. [amu A/ps] : 129316.03905-171652.31850 -45326.58117 kin. ener. [Kcal/mol] : 0.76412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-3630.073 E(kin)=5762.191 temperature=397.759 | | Etotal =-9392.264 grad(E)=31.835 E(BOND)=1956.568 E(ANGL)=1832.240 | | E(DIHE)=2254.320 E(IMPR)=539.716 E(VDW )=350.780 E(ELEC)=-16360.961 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=23.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3991.252 E(kin)=5790.400 temperature=399.707 | | Etotal =-9781.652 grad(E)=31.280 E(BOND)=1921.643 E(ANGL)=1684.125 | | E(DIHE)=2282.471 E(IMPR)=376.442 E(VDW )=462.352 E(ELEC)=-16541.653 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=24.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3874.679 E(kin)=5839.362 temperature=403.086 | | Etotal =-9714.041 grad(E)=31.415 E(BOND)=1938.086 E(ANGL)=1709.055 | | E(DIHE)=2270.952 E(IMPR)=399.938 E(VDW )=356.053 E(ELEC)=-16429.735 | | E(HARM)=0.000 E(CDIH)=11.074 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)=122.619 E(kin)=45.830 temperature=3.164 | | Etotal =100.901 grad(E)=0.290 E(BOND)=25.731 E(ANGL)=44.417 | | E(DIHE)=10.114 E(IMPR)=35.428 E(VDW )=51.249 E(ELEC)=66.971 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=4.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4149.611 E(kin)=5773.755 temperature=398.558 | | Etotal =-9923.366 grad(E)=30.900 E(BOND)=1945.258 E(ANGL)=1615.262 | | E(DIHE)=2267.459 E(IMPR)=363.098 E(VDW )=350.244 E(ELEC)=-16516.752 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=41.276 | | 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)=-4065.738 E(kin)=5813.340 temperature=401.290 | | Etotal =-9879.078 grad(E)=31.180 E(BOND)=1917.471 E(ANGL)=1702.869 | | E(DIHE)=2284.795 E(IMPR)=360.053 E(VDW )=385.755 E(ELEC)=-16569.769 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=28.673 | | 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)=61.848 E(kin)=34.920 temperature=2.410 | | Etotal =69.637 grad(E)=0.261 E(BOND)=29.495 E(ANGL)=30.474 | | E(DIHE)=6.002 E(IMPR)=14.959 E(VDW )=34.856 E(ELEC)=33.167 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=4.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3970.209 E(kin)=5826.351 temperature=402.188 | | Etotal =-9796.559 grad(E)=31.298 E(BOND)=1927.778 E(ANGL)=1705.962 | | E(DIHE)=2277.874 E(IMPR)=379.995 E(VDW )=370.904 E(ELEC)=-16499.752 | | E(HARM)=0.000 E(CDIH)=11.075 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.221 E(kin)=42.769 temperature=2.952 | | Etotal =119.685 grad(E)=0.300 E(BOND)=29.534 E(ANGL)=38.214 | | E(DIHE)=10.820 E(IMPR)=33.722 E(VDW )=46.273 E(ELEC)=87.721 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=4.712 | | 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 597035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4112.856 E(kin)=5859.066 temperature=404.447 | | Etotal =-9971.922 grad(E)=30.993 E(BOND)=1888.207 E(ANGL)=1655.541 | | E(DIHE)=2258.156 E(IMPR)=370.871 E(VDW )=358.995 E(ELEC)=-16538.797 | | E(HARM)=0.000 E(CDIH)=8.745 E(NCS )=0.000 E(NOE )=26.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4063.202 E(kin)=5792.369 temperature=399.843 | | Etotal =-9855.570 grad(E)=31.227 E(BOND)=1923.154 E(ANGL)=1692.222 | | E(DIHE)=2259.419 E(IMPR)=363.329 E(VDW )=388.128 E(ELEC)=-16522.732 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=26.674 | | 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)=42.833 E(kin)=49.705 temperature=3.431 | | Etotal =57.789 grad(E)=0.174 E(BOND)=27.381 E(ANGL)=29.171 | | E(DIHE)=7.996 E(IMPR)=13.784 E(VDW )=20.709 E(ELEC)=35.364 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=7.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4001.206 E(kin)=5815.023 temperature=401.406 | | Etotal =-9816.230 grad(E)=31.274 E(BOND)=1926.237 E(ANGL)=1701.382 | | E(DIHE)=2271.722 E(IMPR)=374.440 E(VDW )=376.645 E(ELEC)=-16507.412 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=28.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.082 E(kin)=47.954 temperature=3.310 | | Etotal =106.943 grad(E)=0.267 E(BOND)=28.917 E(ANGL)=36.044 | | E(DIHE)=13.230 E(IMPR)=29.718 E(VDW )=40.452 E(ELEC)=75.261 | | E(HARM)=0.000 E(CDIH)=3.931 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 597513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4120.186 E(kin)=5705.035 temperature=393.814 | | Etotal =-9825.220 grad(E)=31.536 E(BOND)=1969.951 E(ANGL)=1637.560 | | E(DIHE)=2283.273 E(IMPR)=386.291 E(VDW )=353.046 E(ELEC)=-16493.909 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=25.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4090.236 E(kin)=5793.274 temperature=399.905 | | Etotal =-9883.510 grad(E)=31.160 E(BOND)=1912.749 E(ANGL)=1646.864 | | E(DIHE)=2269.814 E(IMPR)=370.674 E(VDW )=317.560 E(ELEC)=-16440.092 | | E(HARM)=0.000 E(CDIH)=11.160 E(NCS )=0.000 E(NOE )=27.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.533 E(kin)=48.552 temperature=3.352 | | Etotal =56.471 grad(E)=0.228 E(BOND)=32.273 E(ANGL)=24.766 | | E(DIHE)=9.607 E(IMPR)=7.161 E(VDW )=32.853 E(ELEC)=64.933 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=2.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4023.464 E(kin)=5809.586 temperature=401.031 | | Etotal =-9833.050 grad(E)=31.245 E(BOND)=1922.865 E(ANGL)=1687.752 | | E(DIHE)=2271.245 E(IMPR)=373.498 E(VDW )=361.874 E(ELEC)=-16490.582 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=28.411 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.008 E(kin)=49.018 temperature=3.384 | | Etotal =101.112 grad(E)=0.262 E(BOND)=30.358 E(ANGL)=41.049 | | E(DIHE)=12.451 E(IMPR)=26.036 E(VDW )=46.386 E(ELEC)=78.434 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=5.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.02409 0.04059 0.08226 ang. mom. [amu A/ps] : -76764.59426-133423.89757 -96678.68904 kin. ener. [Kcal/mol] : 2.61165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-4093.809 E(kin)=5563.816 temperature=384.066 | | Etotal =-9657.626 grad(E)=31.389 E(BOND)=1933.332 E(ANGL)=1687.258 | | E(DIHE)=2283.273 E(IMPR)=540.808 E(VDW )=353.046 E(ELEC)=-16493.909 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=25.899 | | 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 598334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4697.597 E(kin)=5500.301 temperature=379.681 | | Etotal =-10197.898 grad(E)=30.368 E(BOND)=1797.721 E(ANGL)=1661.887 | | E(DIHE)=2248.087 E(IMPR)=381.806 E(VDW )=321.246 E(ELEC)=-16645.967 | | E(HARM)=0.000 E(CDIH)=9.930 E(NCS )=0.000 E(NOE )=27.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4487.320 E(kin)=5505.221 temperature=380.021 | | Etotal =-9992.541 grad(E)=30.788 E(BOND)=1870.495 E(ANGL)=1629.705 | | E(DIHE)=2268.419 E(IMPR)=411.744 E(VDW )=305.408 E(ELEC)=-16514.971 | | E(HARM)=0.000 E(CDIH)=8.973 E(NCS )=0.000 E(NOE )=27.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.918 E(kin)=55.391 temperature=3.824 | | Etotal =130.902 grad(E)=0.390 E(BOND)=44.226 E(ANGL)=33.769 | | E(DIHE)=14.914 E(IMPR)=32.926 E(VDW )=20.825 E(ELEC)=67.771 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=3.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4849.863 E(kin)=5347.565 temperature=369.138 | | Etotal =-10197.428 grad(E)=30.686 E(BOND)=1843.925 E(ANGL)=1596.311 | | E(DIHE)=2261.830 E(IMPR)=385.990 E(VDW )=493.210 E(ELEC)=-16828.306 | | E(HARM)=0.000 E(CDIH)=13.171 E(NCS )=0.000 E(NOE )=36.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4806.449 E(kin)=5448.329 temperature=376.094 | | Etotal =-10254.778 grad(E)=30.342 E(BOND)=1838.182 E(ANGL)=1570.919 | | E(DIHE)=2254.530 E(IMPR)=379.166 E(VDW )=394.034 E(ELEC)=-16729.628 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=28.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.960 E(kin)=45.526 temperature=3.143 | | Etotal =48.485 grad(E)=0.335 E(BOND)=39.248 E(ANGL)=30.299 | | E(DIHE)=9.528 E(IMPR)=15.121 E(VDW )=36.573 E(ELEC)=62.875 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=6.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4646.884 E(kin)=5476.775 temperature=378.057 | | Etotal =-10123.659 grad(E)=30.565 E(BOND)=1854.339 E(ANGL)=1600.312 | | E(DIHE)=2261.475 E(IMPR)=395.455 E(VDW )=349.721 E(ELEC)=-16622.299 | | E(HARM)=0.000 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=28.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.645 E(kin)=58.134 temperature=4.013 | | Etotal =164.119 grad(E)=0.427 E(BOND)=44.824 E(ANGL)=43.510 | | E(DIHE)=14.312 E(IMPR)=30.360 E(VDW )=53.379 E(ELEC)=125.668 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4945.107 E(kin)=5453.685 temperature=376.464 | | Etotal =-10398.791 grad(E)=30.587 E(BOND)=1798.614 E(ANGL)=1544.269 | | E(DIHE)=2239.879 E(IMPR)=362.183 E(VDW )=404.908 E(ELEC)=-16791.598 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=29.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4891.479 E(kin)=5447.564 temperature=376.041 | | Etotal =-10339.044 grad(E)=30.274 E(BOND)=1833.620 E(ANGL)=1555.229 | | E(DIHE)=2260.414 E(IMPR)=353.762 E(VDW )=459.422 E(ELEC)=-16839.211 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=26.785 | | 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)=46.173 E(kin)=40.426 temperature=2.791 | | Etotal =61.096 grad(E)=0.322 E(BOND)=43.166 E(ANGL)=35.680 | | E(DIHE)=6.197 E(IMPR)=13.994 E(VDW )=24.691 E(ELEC)=30.984 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4728.416 E(kin)=5467.038 temperature=377.385 | | Etotal =-10195.454 grad(E)=30.468 E(BOND)=1847.432 E(ANGL)=1585.284 | | E(DIHE)=2261.121 E(IMPR)=381.557 E(VDW )=386.288 E(ELEC)=-16694.603 | | E(HARM)=0.000 E(CDIH)=9.864 E(NCS )=0.000 E(NOE )=27.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.439 E(kin)=54.657 temperature=3.773 | | Etotal =171.785 grad(E)=0.418 E(BOND)=45.343 E(ANGL)=46.240 | | E(DIHE)=12.232 E(IMPR)=32.650 E(VDW )=69.116 E(ELEC)=145.959 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=5.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4916.683 E(kin)=5451.372 temperature=376.304 | | Etotal =-10368.055 grad(E)=30.450 E(BOND)=1829.919 E(ANGL)=1564.231 | | E(DIHE)=2256.867 E(IMPR)=371.723 E(VDW )=468.993 E(ELEC)=-16893.875 | | E(HARM)=0.000 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=23.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4933.122 E(kin)=5429.210 temperature=374.774 | | Etotal =-10362.332 grad(E)=30.197 E(BOND)=1826.299 E(ANGL)=1546.095 | | E(DIHE)=2258.457 E(IMPR)=363.373 E(VDW )=404.355 E(ELEC)=-16801.790 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=29.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.865 E(kin)=45.680 temperature=3.153 | | Etotal =57.727 grad(E)=0.423 E(BOND)=33.987 E(ANGL)=40.633 | | E(DIHE)=8.342 E(IMPR)=9.667 E(VDW )=30.338 E(ELEC)=51.573 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=6.124 | | 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)=-4779.592 E(kin)=5457.581 temperature=376.732 | | Etotal =-10237.174 grad(E)=30.400 E(BOND)=1842.149 E(ANGL)=1575.487 | | E(DIHE)=2260.455 E(IMPR)=377.011 E(VDW )=390.805 E(ELEC)=-16721.400 | | E(HARM)=0.000 E(CDIH)=10.284 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 200 steps ----------------------- | E(kin)+E(total)=196.545 E(kin)=55.050 temperature=3.800 | | Etotal =167.890 grad(E)=0.435 E(BOND)=43.755 E(ANGL)=48.003 | | E(DIHE)=11.443 E(IMPR)=29.747 E(VDW )=62.242 E(ELEC)=137.103 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=5.417 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.00740 0.00650 -0.05829 ang. mom. [amu A/ps] : 100075.39403-288179.74626-104542.62338 kin. ener. [Kcal/mol] : 1.01493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-5152.274 E(kin)=5050.015 temperature=348.598 | | Etotal =-10202.289 grad(E)=30.390 E(BOND)=1796.142 E(ANGL)=1615.085 | | E(DIHE)=2256.867 E(IMPR)=520.412 E(VDW )=468.993 E(ELEC)=-16893.875 | | E(HARM)=0.000 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=23.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5581.731 E(kin)=5132.201 temperature=354.272 | | Etotal =-10713.932 grad(E)=29.412 E(BOND)=1702.107 E(ANGL)=1471.574 | | E(DIHE)=2269.275 E(IMPR)=352.373 E(VDW )=433.490 E(ELEC)=-16985.946 | | E(HARM)=0.000 E(CDIH)=15.741 E(NCS )=0.000 E(NOE )=27.454 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5407.051 E(kin)=5124.278 temperature=353.725 | | Etotal =-10531.329 grad(E)=29.747 E(BOND)=1770.629 E(ANGL)=1520.694 | | E(DIHE)=2274.313 E(IMPR)=390.019 E(VDW )=457.983 E(ELEC)=-16983.241 | | E(HARM)=0.000 E(CDIH)=11.658 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 50 steps ----------------------- | E(kin)+E(total)=127.233 E(kin)=37.774 temperature=2.608 | | Etotal =113.207 grad(E)=0.228 E(BOND)=43.318 E(ANGL)=39.172 | | E(DIHE)=6.551 E(IMPR)=32.270 E(VDW )=14.803 E(ELEC)=57.177 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5682.676 E(kin)=5039.805 temperature=347.894 | | Etotal =-10722.481 grad(E)=29.677 E(BOND)=1770.118 E(ANGL)=1463.667 | | E(DIHE)=2276.302 E(IMPR)=362.082 E(VDW )=527.758 E(ELEC)=-17156.656 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=26.422 | | 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)=-5638.798 E(kin)=5081.263 temperature=350.756 | | Etotal =-10720.061 grad(E)=29.428 E(BOND)=1750.099 E(ANGL)=1479.835 | | E(DIHE)=2270.935 E(IMPR)=350.754 E(VDW )=490.281 E(ELEC)=-17099.587 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=26.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.529 E(kin)=33.017 temperature=2.279 | | Etotal =35.247 grad(E)=0.195 E(BOND)=37.211 E(ANGL)=15.745 | | E(DIHE)=10.470 E(IMPR)=7.805 E(VDW )=36.478 E(ELEC)=49.335 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=5.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5522.925 E(kin)=5102.770 temperature=352.240 | | Etotal =-10625.695 grad(E)=29.587 E(BOND)=1760.364 E(ANGL)=1500.264 | | E(DIHE)=2272.624 E(IMPR)=370.387 E(VDW )=474.132 E(ELEC)=-17041.414 | | E(HARM)=0.000 E(CDIH)=11.415 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 100 steps ----------------------- | E(kin)+E(total)=147.348 E(kin)=41.486 temperature=2.864 | | Etotal =126.230 grad(E)=0.265 E(BOND)=41.664 E(ANGL)=36.174 | | E(DIHE)=8.895 E(IMPR)=30.604 E(VDW )=32.182 E(ELEC)=78.966 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=4.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5739.719 E(kin)=5097.596 temperature=351.883 | | Etotal =-10837.315 grad(E)=29.278 E(BOND)=1700.013 E(ANGL)=1460.645 | | E(DIHE)=2272.513 E(IMPR)=353.104 E(VDW )=477.219 E(ELEC)=-17143.196 | | E(HARM)=0.000 E(CDIH)=12.043 E(NCS )=0.000 E(NOE )=30.345 | | 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)=-5746.481 E(kin)=5078.141 temperature=350.540 | | Etotal =-10824.622 grad(E)=29.289 E(BOND)=1740.454 E(ANGL)=1448.639 | | E(DIHE)=2262.382 E(IMPR)=350.716 E(VDW )=487.283 E(ELEC)=-17150.011 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=25.456 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.394 E(kin)=26.189 temperature=1.808 | | Etotal =23.000 grad(E)=0.120 E(BOND)=34.185 E(ANGL)=22.305 | | E(DIHE)=8.290 E(IMPR)=12.513 E(VDW )=17.085 E(ELEC)=42.971 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=2.202 | | 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)=-5597.443 E(kin)=5094.560 temperature=351.673 | | Etotal =-10692.004 grad(E)=29.488 E(BOND)=1753.727 E(ANGL)=1483.056 | | E(DIHE)=2269.210 E(IMPR)=363.830 E(VDW )=478.516 E(ELEC)=-17077.613 | | E(HARM)=0.000 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=26.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.461 E(kin)=38.869 temperature=2.683 | | Etotal =139.974 grad(E)=0.267 E(BOND)=40.434 E(ANGL)=40.379 | | E(DIHE)=9.948 E(IMPR)=27.615 E(VDW )=28.743 E(ELEC)=85.984 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=3.807 | | 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 605144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5792.673 E(kin)=5109.006 temperature=352.671 | | Etotal =-10901.679 grad(E)=29.019 E(BOND)=1688.381 E(ANGL)=1468.443 | | E(DIHE)=2248.887 E(IMPR)=387.273 E(VDW )=509.288 E(ELEC)=-17240.444 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=30.823 | | 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)=-5763.279 E(kin)=5077.273 temperature=350.480 | | Etotal =-10840.552 grad(E)=29.254 E(BOND)=1737.631 E(ANGL)=1450.930 | | E(DIHE)=2263.358 E(IMPR)=368.387 E(VDW )=496.726 E(ELEC)=-17196.168 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=29.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.293 E(kin)=30.150 temperature=2.081 | | Etotal =34.844 grad(E)=0.146 E(BOND)=32.090 E(ANGL)=16.498 | | E(DIHE)=6.651 E(IMPR)=11.808 E(VDW )=14.070 E(ELEC)=30.843 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=5.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5638.902 E(kin)=5090.239 temperature=351.375 | | Etotal =-10729.141 grad(E)=29.429 E(BOND)=1749.703 E(ANGL)=1475.024 | | E(DIHE)=2267.747 E(IMPR)=364.969 E(VDW )=483.068 E(ELEC)=-17107.252 | | E(HARM)=0.000 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=26.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.717 E(kin)=37.635 temperature=2.598 | | Etotal =138.331 grad(E)=0.263 E(BOND)=39.143 E(ANGL)=38.528 | | E(DIHE)=9.576 E(IMPR)=24.712 E(VDW )=27.043 E(ELEC)=91.750 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=4.505 | | 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] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.00512 -0.02764 -0.02563 ang. mom. [amu A/ps] : -39589.23111 83165.49731 67098.89122 kin. ener. [Kcal/mol] : 0.42015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-6005.051 E(kin)=4725.483 temperature=326.196 | | Etotal =-10730.534 grad(E)=29.097 E(BOND)=1656.980 E(ANGL)=1516.080 | | E(DIHE)=2248.887 E(IMPR)=542.182 E(VDW )=509.288 E(ELEC)=-17240.444 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=30.823 | | 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 607331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6449.482 E(kin)=4760.786 temperature=328.633 | | Etotal =-11210.268 grad(E)=27.949 E(BOND)=1609.672 E(ANGL)=1397.967 | | E(DIHE)=2247.922 E(IMPR)=339.637 E(VDW )=477.666 E(ELEC)=-17324.479 | | E(HARM)=0.000 E(CDIH)=9.293 E(NCS )=0.000 E(NOE )=32.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6269.812 E(kin)=4763.337 temperature=328.809 | | Etotal =-11033.149 grad(E)=28.334 E(BOND)=1675.366 E(ANGL)=1426.289 | | E(DIHE)=2265.046 E(IMPR)=384.702 E(VDW )=479.792 E(ELEC)=-17302.619 | | E(HARM)=0.000 E(CDIH)=11.412 E(NCS )=0.000 E(NOE )=26.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.636 E(kin)=44.628 temperature=3.081 | | Etotal =113.369 grad(E)=0.417 E(BOND)=35.407 E(ANGL)=33.091 | | E(DIHE)=11.443 E(IMPR)=36.404 E(VDW )=9.204 E(ELEC)=37.880 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6512.144 E(kin)=4712.562 temperature=325.304 | | Etotal =-11224.706 grad(E)=27.622 E(BOND)=1652.708 E(ANGL)=1351.707 | | E(DIHE)=2265.401 E(IMPR)=345.988 E(VDW )=490.541 E(ELEC)=-17369.007 | | E(HARM)=0.000 E(CDIH)=7.521 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6488.634 E(kin)=4714.026 temperature=325.405 | | Etotal =-11202.660 grad(E)=28.018 E(BOND)=1656.733 E(ANGL)=1367.584 | | E(DIHE)=2269.356 E(IMPR)=344.908 E(VDW )=491.011 E(ELEC)=-17371.504 | | E(HARM)=0.000 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=27.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.391 E(kin)=33.509 temperature=2.313 | | Etotal =37.529 grad(E)=0.346 E(BOND)=29.037 E(ANGL)=32.672 | | E(DIHE)=11.829 E(IMPR)=12.351 E(VDW )=14.417 E(ELEC)=31.916 | | E(HARM)=0.000 E(CDIH)=3.424 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 100 steps ----------------------------- | E(kin)+E(total)=-6379.223 E(kin)=4738.681 temperature=327.107 | | Etotal =-11117.904 grad(E)=28.176 E(BOND)=1666.050 E(ANGL)=1396.937 | | E(DIHE)=2267.201 E(IMPR)=364.805 E(VDW )=485.402 E(ELEC)=-17337.061 | | E(HARM)=0.000 E(CDIH)=11.470 E(NCS )=0.000 E(NOE )=27.293 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.092 E(kin)=46.531 temperature=3.212 | | Etotal =119.641 grad(E)=0.414 E(BOND)=33.692 E(ANGL)=44.078 | | E(DIHE)=11.836 E(IMPR)=33.686 E(VDW )=13.333 E(ELEC)=49.123 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6667.094 E(kin)=4770.837 temperature=329.327 | | Etotal =-11437.931 grad(E)=27.397 E(BOND)=1628.062 E(ANGL)=1318.117 | | E(DIHE)=2253.763 E(IMPR)=293.915 E(VDW )=643.130 E(ELEC)=-17620.152 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=27.338 | | 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)=-6589.811 E(kin)=4728.634 temperature=326.414 | | Etotal =-11318.445 grad(E)=27.906 E(BOND)=1655.654 E(ANGL)=1366.013 | | E(DIHE)=2262.353 E(IMPR)=322.516 E(VDW )=579.652 E(ELEC)=-17545.373 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=31.476 | | 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)=61.221 E(kin)=38.171 temperature=2.635 | | Etotal =71.052 grad(E)=0.357 E(BOND)=35.508 E(ANGL)=28.742 | | E(DIHE)=6.135 E(IMPR)=21.909 E(VDW )=36.959 E(ELEC)=73.832 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=4.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6449.419 E(kin)=4735.332 temperature=326.876 | | Etotal =-11184.751 grad(E)=28.086 E(BOND)=1662.584 E(ANGL)=1386.629 | | E(DIHE)=2265.585 E(IMPR)=350.709 E(VDW )=516.818 E(ELEC)=-17406.498 | | E(HARM)=0.000 E(CDIH)=10.735 E(NCS )=0.000 E(NOE )=28.687 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.127 E(kin)=44.176 temperature=3.049 | | Etotal =141.995 grad(E)=0.416 E(BOND)=34.656 E(ANGL)=42.227 | | E(DIHE)=10.543 E(IMPR)=36.248 E(VDW )=50.476 E(ELEC)=114.319 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.801 | | 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 613122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6781.966 E(kin)=4714.797 temperature=325.459 | | Etotal =-11496.763 grad(E)=27.434 E(BOND)=1619.094 E(ANGL)=1327.950 | | E(DIHE)=2270.433 E(IMPR)=331.138 E(VDW )=613.192 E(ELEC)=-17701.271 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=30.433 | | 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)=-6729.524 E(kin)=4720.973 temperature=325.885 | | Etotal =-11450.497 grad(E)=27.719 E(BOND)=1641.797 E(ANGL)=1346.868 | | E(DIHE)=2259.082 E(IMPR)=322.823 E(VDW )=646.226 E(ELEC)=-17700.651 | | E(HARM)=0.000 E(CDIH)=11.241 E(NCS )=0.000 E(NOE )=22.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.939 E(kin)=29.537 temperature=2.039 | | Etotal =44.734 grad(E)=0.343 E(BOND)=35.543 E(ANGL)=23.752 | | E(DIHE)=5.179 E(IMPR)=11.501 E(VDW )=14.204 E(ELEC)=45.405 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=3.092 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6519.445 E(kin)=4731.743 temperature=326.628 | | Etotal =-11251.188 grad(E)=27.994 E(BOND)=1657.387 E(ANGL)=1376.689 | | E(DIHE)=2263.959 E(IMPR)=343.737 E(VDW )=549.170 E(ELEC)=-17480.037 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=27.045 | | 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 200 steps ----------------------- | E(kin)+E(total)=182.477 E(kin)=41.478 temperature=2.863 | | Etotal =169.893 grad(E)=0.429 E(BOND)=36.023 E(ANGL)=42.128 | | E(DIHE)=9.900 E(IMPR)=34.122 E(VDW )=71.423 E(ELEC)=162.913 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=5.270 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.01618 -0.00594 -0.02105 ang. mom. [amu A/ps] : 132812.54201 -22511.29107 -39462.06320 kin. ener. [Kcal/mol] : 0.21496 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-6997.261 E(kin)=4354.728 temperature=300.603 | | Etotal =-11351.990 grad(E)=27.663 E(BOND)=1590.920 E(ANGL)=1371.833 | | E(DIHE)=2270.433 E(IMPR)=460.201 E(VDW )=613.192 E(ELEC)=-17701.271 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=30.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7375.170 E(kin)=4342.941 temperature=299.790 | | Etotal =-11718.111 grad(E)=26.926 E(BOND)=1563.812 E(ANGL)=1251.121 | | E(DIHE)=2295.791 E(IMPR)=287.815 E(VDW )=599.992 E(ELEC)=-17770.424 | | E(HARM)=0.000 E(CDIH)=19.054 E(NCS )=0.000 E(NOE )=34.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7253.291 E(kin)=4392.008 temperature=303.177 | | Etotal =-11645.298 grad(E)=26.873 E(BOND)=1588.591 E(ANGL)=1275.737 | | E(DIHE)=2279.380 E(IMPR)=334.253 E(VDW )=613.315 E(ELEC)=-17780.797 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=29.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.022 E(kin)=39.375 temperature=2.718 | | Etotal =89.704 grad(E)=0.196 E(BOND)=38.420 E(ANGL)=35.094 | | E(DIHE)=10.217 E(IMPR)=29.249 E(VDW )=11.046 E(ELEC)=42.041 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=2.965 | | 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 615202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7529.554 E(kin)=4343.080 temperature=299.799 | | Etotal =-11872.634 grad(E)=26.546 E(BOND)=1568.654 E(ANGL)=1248.902 | | E(DIHE)=2280.425 E(IMPR)=294.898 E(VDW )=667.351 E(ELEC)=-17964.792 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=15.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7454.605 E(kin)=4364.824 temperature=301.300 | | Etotal =-11819.429 grad(E)=26.574 E(BOND)=1566.845 E(ANGL)=1255.752 | | E(DIHE)=2287.718 E(IMPR)=296.998 E(VDW )=599.424 E(ELEC)=-17866.681 | | E(HARM)=0.000 E(CDIH)=10.508 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 50 steps ----------------------- | E(kin)+E(total)=55.024 E(kin)=34.982 temperature=2.415 | | Etotal =62.431 grad(E)=0.157 E(BOND)=36.776 E(ANGL)=19.326 | | E(DIHE)=9.851 E(IMPR)=12.969 E(VDW )=52.803 E(ELEC)=79.466 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7353.948 E(kin)=4378.416 temperature=302.239 | | Etotal =-11732.364 grad(E)=26.723 E(BOND)=1577.718 E(ANGL)=1265.744 | | E(DIHE)=2283.549 E(IMPR)=315.626 E(VDW )=606.369 E(ELEC)=-17823.739 | | E(HARM)=0.000 E(CDIH)=12.420 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.132 E(kin)=39.646 temperature=2.737 | | Etotal =116.416 grad(E)=0.232 E(BOND)=39.147 E(ANGL)=30.040 | | E(DIHE)=10.867 E(IMPR)=29.306 E(VDW )=38.773 E(ELEC)=76.715 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7563.094 E(kin)=4349.211 temperature=300.223 | | Etotal =-11912.305 grad(E)=26.611 E(BOND)=1561.143 E(ANGL)=1264.362 | | E(DIHE)=2255.588 E(IMPR)=309.456 E(VDW )=726.390 E(ELEC)=-18068.427 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=28.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7538.295 E(kin)=4349.987 temperature=300.276 | | Etotal =-11888.282 grad(E)=26.484 E(BOND)=1565.932 E(ANGL)=1257.608 | | E(DIHE)=2269.164 E(IMPR)=303.819 E(VDW )=696.736 E(ELEC)=-18019.720 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=27.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.629 E(kin)=24.124 temperature=1.665 | | Etotal =34.179 grad(E)=0.148 E(BOND)=27.477 E(ANGL)=20.609 | | E(DIHE)=10.443 E(IMPR)=10.313 E(VDW )=33.541 E(ELEC)=56.192 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=6.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7415.397 E(kin)=4368.940 temperature=301.584 | | Etotal =-11784.337 grad(E)=26.643 E(BOND)=1573.789 E(ANGL)=1263.032 | | E(DIHE)=2278.754 E(IMPR)=311.690 E(VDW )=636.491 E(ELEC)=-17889.066 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=29.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.167 E(kin)=37.702 temperature=2.603 | | Etotal =121.765 grad(E)=0.237 E(BOND)=36.114 E(ANGL)=27.529 | | E(DIHE)=12.691 E(IMPR)=25.278 E(VDW )=56.497 E(ELEC)=116.237 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=5.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7695.126 E(kin)=4393.427 temperature=303.275 | | Etotal =-12088.553 grad(E)=26.277 E(BOND)=1563.213 E(ANGL)=1223.639 | | E(DIHE)=2274.827 E(IMPR)=311.051 E(VDW )=688.517 E(ELEC)=-18187.029 | | E(HARM)=0.000 E(CDIH)=7.537 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7627.713 E(kin)=4363.840 temperature=301.232 | | Etotal =-11991.554 grad(E)=26.346 E(BOND)=1556.732 E(ANGL)=1258.287 | | E(DIHE)=2259.610 E(IMPR)=308.920 E(VDW )=689.101 E(ELEC)=-18101.477 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=27.905 | | 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)=38.242 E(kin)=25.932 temperature=1.790 | | Etotal =48.652 grad(E)=0.269 E(BOND)=29.502 E(ANGL)=30.598 | | E(DIHE)=6.050 E(IMPR)=11.860 E(VDW )=16.854 E(ELEC)=38.881 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=3.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7468.476 E(kin)=4367.665 temperature=301.496 | | Etotal =-11836.141 grad(E)=26.569 E(BOND)=1569.525 E(ANGL)=1261.846 | | E(DIHE)=2273.968 E(IMPR)=310.998 E(VDW )=649.644 E(ELEC)=-17942.169 | | E(HARM)=0.000 E(CDIH)=11.310 E(NCS )=0.000 E(NOE )=28.737 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.155 E(kin)=35.201 temperature=2.430 | | Etotal =140.581 grad(E)=0.277 E(BOND)=35.359 E(ANGL)=28.402 | | E(DIHE)=14.095 E(IMPR)=22.712 E(VDW )=54.625 E(ELEC)=137.735 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=5.085 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.02260 0.05991 0.02868 ang. mom. [amu A/ps] :-172011.84415 -2172.64234 33411.32508 kin. ener. [Kcal/mol] : 1.42924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-7993.506 E(kin)=3987.364 temperature=275.245 | | Etotal =-11980.870 grad(E)=26.679 E(BOND)=1536.463 E(ANGL)=1262.734 | | E(DIHE)=2274.827 E(IMPR)=406.388 E(VDW )=688.517 E(ELEC)=-18187.029 | | E(HARM)=0.000 E(CDIH)=7.537 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 | ------------------------------------------------------------------------------- NBONDS: found 618606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8285.576 E(kin)=4018.718 temperature=277.409 | | Etotal =-12304.294 grad(E)=25.974 E(BOND)=1526.829 E(ANGL)=1209.039 | | E(DIHE)=2253.323 E(IMPR)=313.489 E(VDW )=673.532 E(ELEC)=-18324.479 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=32.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8150.542 E(kin)=4020.006 temperature=277.498 | | Etotal =-12170.548 grad(E)=26.455 E(BOND)=1531.430 E(ANGL)=1233.812 | | E(DIHE)=2272.395 E(IMPR)=309.341 E(VDW )=665.373 E(ELEC)=-18225.380 | | E(HARM)=0.000 E(CDIH)=11.554 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.529 E(kin)=26.873 temperature=1.855 | | Etotal =90.686 grad(E)=0.255 E(BOND)=26.489 E(ANGL)=27.767 | | E(DIHE)=8.008 E(IMPR)=14.298 E(VDW )=14.401 E(ELEC)=54.586 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8399.385 E(kin)=3985.908 temperature=275.144 | | Etotal =-12385.294 grad(E)=26.003 E(BOND)=1506.127 E(ANGL)=1162.270 | | E(DIHE)=2270.065 E(IMPR)=306.961 E(VDW )=721.288 E(ELEC)=-18386.062 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=27.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8366.028 E(kin)=3997.624 temperature=275.953 | | Etotal =-12363.653 grad(E)=26.063 E(BOND)=1511.889 E(ANGL)=1216.622 | | E(DIHE)=2267.984 E(IMPR)=283.697 E(VDW )=713.811 E(ELEC)=-18390.083 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=24.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.827 E(kin)=28.473 temperature=1.965 | | Etotal =41.290 grad(E)=0.238 E(BOND)=28.027 E(ANGL)=26.798 | | E(DIHE)=7.083 E(IMPR)=10.468 E(VDW )=15.476 E(ELEC)=38.547 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=3.002 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8258.285 E(kin)=4008.815 temperature=276.725 | | Etotal =-12267.100 grad(E)=26.259 E(BOND)=1521.660 E(ANGL)=1225.217 | | E(DIHE)=2270.189 E(IMPR)=296.519 E(VDW )=689.592 E(ELEC)=-18307.731 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=27.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.676 E(kin)=29.861 temperature=2.061 | | Etotal =119.528 grad(E)=0.315 E(BOND)=28.966 E(ANGL)=28.609 | | E(DIHE)=7.875 E(IMPR)=17.928 E(VDW )=28.460 E(ELEC)=94.945 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=4.607 | | 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 618731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8530.199 E(kin)=3984.833 temperature=275.070 | | Etotal =-12515.032 grad(E)=25.816 E(BOND)=1501.502 E(ANGL)=1156.041 | | E(DIHE)=2250.721 E(IMPR)=252.439 E(VDW )=779.893 E(ELEC)=-18498.648 | | E(HARM)=0.000 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=31.842 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8488.844 E(kin)=3999.952 temperature=276.114 | | Etotal =-12488.797 grad(E)=25.825 E(BOND)=1500.631 E(ANGL)=1172.700 | | E(DIHE)=2263.282 E(IMPR)=268.543 E(VDW )=727.821 E(ELEC)=-18462.097 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=31.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.831 E(kin)=24.594 temperature=1.698 | | Etotal =51.427 grad(E)=0.164 E(BOND)=31.799 E(ANGL)=29.539 | | E(DIHE)=8.619 E(IMPR)=17.301 E(VDW )=20.827 E(ELEC)=42.369 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=3.799 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8335.138 E(kin)=4005.861 temperature=276.521 | | Etotal =-12340.999 grad(E)=26.114 E(BOND)=1514.650 E(ANGL)=1207.711 | | E(DIHE)=2267.887 E(IMPR)=287.194 E(VDW )=702.335 E(ELEC)=-18359.187 | | E(HARM)=0.000 E(CDIH)=9.273 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 150 steps ----------------------- | E(kin)+E(total)=155.002 E(kin)=28.522 temperature=1.969 | | Etotal =146.042 grad(E)=0.342 E(BOND)=31.539 E(ANGL)=38.071 | | E(DIHE)=8.758 E(IMPR)=22.090 E(VDW )=31.770 E(ELEC)=109.102 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8523.127 E(kin)=4035.621 temperature=278.576 | | Etotal =-12558.748 grad(E)=25.674 E(BOND)=1500.809 E(ANGL)=1190.313 | | E(DIHE)=2249.794 E(IMPR)=282.326 E(VDW )=768.258 E(ELEC)=-18591.309 | | E(HARM)=0.000 E(CDIH)=11.385 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8515.440 E(kin)=3984.196 temperature=275.026 | | Etotal =-12499.636 grad(E)=25.810 E(BOND)=1498.794 E(ANGL)=1183.989 | | E(DIHE)=2255.280 E(IMPR)=278.780 E(VDW )=762.916 E(ELEC)=-18519.319 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=28.595 | | 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)=7.869 E(kin)=22.518 temperature=1.554 | | Etotal =22.720 grad(E)=0.173 E(BOND)=24.123 E(ANGL)=23.493 | | E(DIHE)=6.825 E(IMPR)=11.315 E(VDW )=12.634 E(ELEC)=31.872 | | E(HARM)=0.000 E(CDIH)=2.405 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8380.214 E(kin)=4000.445 temperature=276.148 | | Etotal =-12380.658 grad(E)=26.038 E(BOND)=1510.686 E(ANGL)=1201.781 | | E(DIHE)=2264.735 E(IMPR)=285.090 E(VDW )=717.480 E(ELEC)=-18399.220 | | E(HARM)=0.000 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=29.002 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.338 E(kin)=28.721 temperature=1.983 | | Etotal =144.374 grad(E)=0.335 E(BOND)=30.637 E(ANGL)=36.476 | | E(DIHE)=9.949 E(IMPR)=20.279 E(VDW )=38.536 E(ELEC)=118.277 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=4.515 | | E(COUP)=0.000 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] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.01654 -0.00668 0.00818 ang. mom. [amu A/ps] : -81410.06468 275222.25506 -80328.17053 kin. ener. [Kcal/mol] : 0.11188 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-8849.664 E(kin)=3603.493 temperature=248.746 | | Etotal =-12453.158 grad(E)=26.149 E(BOND)=1478.213 E(ANGL)=1233.337 | | E(DIHE)=2249.794 E(IMPR)=367.488 E(VDW )=768.258 E(ELEC)=-18591.309 | | E(HARM)=0.000 E(CDIH)=11.385 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 | ------------------------------------------------------------------------------- NBONDS: found 622658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9203.195 E(kin)=3647.258 temperature=251.767 | | Etotal =-12850.454 grad(E)=25.237 E(BOND)=1442.771 E(ANGL)=1098.525 | | E(DIHE)=2249.601 E(IMPR)=260.122 E(VDW )=812.663 E(ELEC)=-18749.076 | | E(HARM)=0.000 E(CDIH)=9.069 E(NCS )=0.000 E(NOE )=25.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9071.085 E(kin)=3665.813 temperature=253.048 | | Etotal =-12736.898 grad(E)=25.329 E(BOND)=1439.090 E(ANGL)=1122.998 | | E(DIHE)=2259.180 E(IMPR)=281.233 E(VDW )=794.719 E(ELEC)=-18672.282 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=27.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.639 E(kin)=33.649 temperature=2.323 | | Etotal =94.397 grad(E)=0.309 E(BOND)=29.236 E(ANGL)=36.922 | | E(DIHE)=6.312 E(IMPR)=21.796 E(VDW )=32.539 E(ELEC)=78.926 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=3.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9289.884 E(kin)=3589.020 temperature=247.747 | | Etotal =-12878.904 grad(E)=24.934 E(BOND)=1415.312 E(ANGL)=1063.682 | | E(DIHE)=2260.730 E(IMPR)=275.812 E(VDW )=830.380 E(ELEC)=-18764.524 | | E(HARM)=0.000 E(CDIH)=8.996 E(NCS )=0.000 E(NOE )=30.708 | | 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)=-9259.144 E(kin)=3630.859 temperature=250.635 | | Etotal =-12890.003 grad(E)=24.964 E(BOND)=1429.244 E(ANGL)=1089.390 | | E(DIHE)=2262.810 E(IMPR)=260.619 E(VDW )=802.424 E(ELEC)=-18774.715 | | E(HARM)=0.000 E(CDIH)=10.667 E(NCS )=0.000 E(NOE )=29.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.064 E(kin)=27.305 temperature=1.885 | | Etotal =35.501 grad(E)=0.273 E(BOND)=25.901 E(ANGL)=23.855 | | E(DIHE)=7.301 E(IMPR)=11.208 E(VDW )=16.861 E(ELEC)=38.663 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=1.627 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9165.115 E(kin)=3648.336 temperature=251.842 | | Etotal =-12813.451 grad(E)=25.146 E(BOND)=1434.167 E(ANGL)=1106.194 | | E(DIHE)=2260.995 E(IMPR)=270.926 E(VDW )=798.572 E(ELEC)=-18723.499 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=28.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.474 E(kin)=35.276 temperature=2.435 | | Etotal =104.623 grad(E)=0.344 E(BOND)=28.054 E(ANGL)=35.334 | | E(DIHE)=7.062 E(IMPR)=20.164 E(VDW )=26.199 E(ELEC)=80.531 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=2.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9327.582 E(kin)=3661.596 temperature=252.757 | | Etotal =-12989.178 grad(E)=24.598 E(BOND)=1402.387 E(ANGL)=1101.357 | | E(DIHE)=2245.839 E(IMPR)=242.357 E(VDW )=843.137 E(ELEC)=-18858.518 | | E(HARM)=0.000 E(CDIH)=8.052 E(NCS )=0.000 E(NOE )=26.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9296.159 E(kin)=3627.716 temperature=250.418 | | Etotal =-12923.875 grad(E)=24.884 E(BOND)=1423.698 E(ANGL)=1109.355 | | E(DIHE)=2250.262 E(IMPR)=263.004 E(VDW )=824.793 E(ELEC)=-18830.925 | | E(HARM)=0.000 E(CDIH)=8.828 E(NCS )=0.000 E(NOE )=27.109 | | 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)=13.156 E(kin)=29.268 temperature=2.020 | | Etotal =33.645 grad(E)=0.289 E(BOND)=23.626 E(ANGL)=24.231 | | E(DIHE)=6.665 E(IMPR)=9.857 E(VDW )=35.575 E(ELEC)=43.261 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9208.796 E(kin)=3641.463 temperature=251.367 | | Etotal =-12850.259 grad(E)=25.059 E(BOND)=1430.677 E(ANGL)=1107.248 | | E(DIHE)=2257.417 E(IMPR)=268.285 E(VDW )=807.312 E(ELEC)=-18759.307 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=27.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.481 E(kin)=34.779 temperature=2.401 | | Etotal =101.903 grad(E)=0.349 E(BOND)=27.113 E(ANGL)=32.098 | | E(DIHE)=8.582 E(IMPR)=17.815 E(VDW )=32.128 E(ELEC)=86.671 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=3.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9367.495 E(kin)=3667.704 temperature=253.179 | | Etotal =-13035.199 grad(E)=24.636 E(BOND)=1389.881 E(ANGL)=1090.181 | | E(DIHE)=2259.409 E(IMPR)=265.936 E(VDW )=846.116 E(ELEC)=-18929.059 | | E(HARM)=0.000 E(CDIH)=12.265 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9349.613 E(kin)=3626.775 temperature=250.353 | | Etotal =-12976.389 grad(E)=24.779 E(BOND)=1423.649 E(ANGL)=1084.776 | | E(DIHE)=2260.353 E(IMPR)=269.608 E(VDW )=830.545 E(ELEC)=-18885.775 | | E(HARM)=0.000 E(CDIH)=11.277 E(NCS )=0.000 E(NOE )=29.179 | | 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)=21.478 E(kin)=20.209 temperature=1.395 | | Etotal =29.297 grad(E)=0.178 E(BOND)=22.336 E(ANGL)=25.003 | | E(DIHE)=6.617 E(IMPR)=14.239 E(VDW )=40.081 E(ELEC)=56.638 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=1.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9244.001 E(kin)=3637.791 temperature=251.114 | | Etotal =-12881.791 grad(E)=24.989 E(BOND)=1428.920 E(ANGL)=1101.630 | | E(DIHE)=2258.151 E(IMPR)=268.616 E(VDW )=813.120 E(ELEC)=-18790.924 | | E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=28.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.840 E(kin)=32.400 temperature=2.237 | | Etotal =104.813 grad(E)=0.338 E(BOND)=26.178 E(ANGL)=31.995 | | E(DIHE)=8.234 E(IMPR)=17.002 E(VDW )=35.735 E(ELEC)=97.133 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=3.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.01479 -0.00383 -0.01449 ang. mom. [amu A/ps] : 46480.28170 225371.07726 -39022.10243 kin. ener. [Kcal/mol] : 0.12875 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-9646.545 E(kin)=3290.380 temperature=227.132 | | Etotal =-12936.925 grad(E)=25.310 E(BOND)=1367.839 E(ANGL)=1128.954 | | E(DIHE)=2259.409 E(IMPR)=347.478 E(VDW )=846.116 E(ELEC)=-18929.059 | | E(HARM)=0.000 E(CDIH)=12.265 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 | ------------------------------------------------------------------------------- NBONDS: found 626296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10044.706 E(kin)=3254.437 temperature=224.651 | | Etotal =-13299.143 grad(E)=24.185 E(BOND)=1340.316 E(ANGL)=1051.891 | | E(DIHE)=2245.838 E(IMPR)=248.073 E(VDW )=889.996 E(ELEC)=-19112.600 | | E(HARM)=0.000 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9932.462 E(kin)=3307.067 temperature=228.284 | | Etotal =-13239.529 grad(E)=24.308 E(BOND)=1356.358 E(ANGL)=1029.902 | | E(DIHE)=2254.117 E(IMPR)=272.373 E(VDW )=847.998 E(ELEC)=-19040.269 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=28.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.084 E(kin)=45.219 temperature=3.121 | | Etotal =103.643 grad(E)=0.316 E(BOND)=25.729 E(ANGL)=24.503 | | E(DIHE)=7.936 E(IMPR)=23.556 E(VDW )=17.975 E(ELEC)=45.494 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10134.269 E(kin)=3271.400 temperature=225.822 | | Etotal =-13405.669 grad(E)=23.979 E(BOND)=1359.728 E(ANGL)=1023.810 | | E(DIHE)=2270.749 E(IMPR)=244.290 E(VDW )=801.281 E(ELEC)=-19136.663 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=23.186 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10100.119 E(kin)=3271.095 temperature=225.801 | | Etotal =-13371.214 grad(E)=23.968 E(BOND)=1340.515 E(ANGL)=1026.134 | | E(DIHE)=2250.310 E(IMPR)=248.539 E(VDW )=848.430 E(ELEC)=-19120.733 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=25.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.107 E(kin)=22.598 temperature=1.560 | | Etotal =32.560 grad(E)=0.183 E(BOND)=18.087 E(ANGL)=16.075 | | E(DIHE)=9.678 E(IMPR)=7.384 E(VDW )=48.785 E(ELEC)=40.772 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=2.686 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10016.290 E(kin)=3289.081 temperature=227.043 | | Etotal =-13305.371 grad(E)=24.138 E(BOND)=1348.436 E(ANGL)=1028.018 | | E(DIHE)=2252.213 E(IMPR)=260.456 E(VDW )=848.214 E(ELEC)=-19080.501 | | E(HARM)=0.000 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=27.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.697 E(kin)=40.015 temperature=2.762 | | Etotal =101.174 grad(E)=0.310 E(BOND)=23.607 E(ANGL)=20.807 | | E(DIHE)=9.052 E(IMPR)=21.136 E(VDW )=36.764 E(ELEC)=59.031 | | E(HARM)=0.000 E(CDIH)=1.733 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 | ------------------------------------------------------------------------------- NBONDS: found 627343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10186.942 E(kin)=3274.241 temperature=226.018 | | Etotal =-13461.182 grad(E)=23.680 E(BOND)=1324.393 E(ANGL)=1009.809 | | E(DIHE)=2256.464 E(IMPR)=241.748 E(VDW )=926.052 E(ELEC)=-19261.753 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=31.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10178.526 E(kin)=3265.306 temperature=225.401 | | Etotal =-13443.833 grad(E)=23.857 E(BOND)=1330.884 E(ANGL)=1002.676 | | E(DIHE)=2262.538 E(IMPR)=246.679 E(VDW )=847.186 E(ELEC)=-19170.655 | | E(HARM)=0.000 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=27.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.878 E(kin)=24.912 temperature=1.720 | | Etotal =23.976 grad(E)=0.158 E(BOND)=19.544 E(ANGL)=22.688 | | E(DIHE)=7.488 E(IMPR)=8.399 E(VDW )=40.746 E(ELEC)=45.366 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10070.369 E(kin)=3281.156 temperature=226.496 | | Etotal =-13351.525 grad(E)=24.044 E(BOND)=1342.586 E(ANGL)=1019.571 | | E(DIHE)=2255.655 E(IMPR)=255.864 E(VDW )=847.872 E(ELEC)=-19110.552 | | E(HARM)=0.000 E(CDIH)=10.287 E(NCS )=0.000 E(NOE )=27.194 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.630 E(kin)=37.416 temperature=2.583 | | Etotal =106.189 grad(E)=0.300 E(BOND)=23.819 E(ANGL)=24.555 | | E(DIHE)=9.849 E(IMPR)=19.066 E(VDW )=38.141 E(ELEC)=69.392 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=3.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10208.948 E(kin)=3255.592 temperature=224.731 | | Etotal =-13464.540 grad(E)=23.892 E(BOND)=1335.187 E(ANGL)=1001.554 | | E(DIHE)=2254.209 E(IMPR)=250.174 E(VDW )=1008.718 E(ELEC)=-19350.907 | | E(HARM)=0.000 E(CDIH)=12.566 E(NCS )=0.000 E(NOE )=23.959 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10198.163 E(kin)=3262.422 temperature=225.202 | | Etotal =-13460.586 grad(E)=23.872 E(BOND)=1334.558 E(ANGL)=993.107 | | E(DIHE)=2264.629 E(IMPR)=252.000 E(VDW )=955.599 E(ELEC)=-19295.312 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=26.104 | | 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)=8.459 E(kin)=21.021 temperature=1.451 | | Etotal =20.863 grad(E)=0.134 E(BOND)=17.596 E(ANGL)=15.159 | | E(DIHE)=9.065 E(IMPR)=8.873 E(VDW )=23.105 E(ELEC)=31.484 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10102.318 E(kin)=3276.473 temperature=226.172 | | Etotal =-13378.790 grad(E)=24.001 E(BOND)=1340.579 E(ANGL)=1012.955 | | E(DIHE)=2257.898 E(IMPR)=254.898 E(VDW )=874.803 E(ELEC)=-19156.742 | | E(HARM)=0.000 E(CDIH)=9.898 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 200 steps ----------------------- | E(kin)+E(total)=125.232 E(kin)=35.018 temperature=2.417 | | Etotal =103.904 grad(E)=0.278 E(BOND)=22.693 E(ANGL)=25.317 | | E(DIHE)=10.411 E(IMPR)=17.179 E(VDW )=58.313 E(ELEC)=101.291 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.00399 0.01115 -0.00116 ang. mom. [amu A/ps] : -42339.73120 -6134.74126 43884.45083 kin. ener. [Kcal/mol] : 0.04115 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-10557.218 E(kin)=2873.120 temperature=198.329 | | Etotal =-13430.337 grad(E)=24.043 E(BOND)=1313.792 E(ANGL)=1040.163 | | E(DIHE)=2254.209 E(IMPR)=267.163 E(VDW )=1008.718 E(ELEC)=-19350.907 | | E(HARM)=0.000 E(CDIH)=12.566 E(NCS )=0.000 E(NOE )=23.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10907.599 E(kin)=2901.110 temperature=200.261 | | Etotal =-13808.710 grad(E)=22.865 E(BOND)=1232.687 E(ANGL)=935.354 | | E(DIHE)=2261.257 E(IMPR)=230.330 E(VDW )=849.234 E(ELEC)=-19352.014 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=24.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10778.050 E(kin)=2940.417 temperature=202.975 | | Etotal =-13718.467 grad(E)=23.063 E(BOND)=1254.418 E(ANGL)=933.610 | | E(DIHE)=2268.085 E(IMPR)=246.717 E(VDW )=892.140 E(ELEC)=-19350.469 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=27.124 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.869 E(kin)=31.289 temperature=2.160 | | Etotal =93.662 grad(E)=0.313 E(BOND)=26.056 E(ANGL)=25.112 | | E(DIHE)=8.835 E(IMPR)=11.375 E(VDW )=49.375 E(ELEC)=13.280 | | E(HARM)=0.000 E(CDIH)=1.655 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 631699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10994.307 E(kin)=2882.780 temperature=198.996 | | Etotal =-13877.088 grad(E)=23.065 E(BOND)=1252.383 E(ANGL)=917.458 | | E(DIHE)=2264.112 E(IMPR)=247.363 E(VDW )=853.254 E(ELEC)=-19451.349 | | E(HARM)=0.000 E(CDIH)=10.510 E(NCS )=0.000 E(NOE )=29.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10958.466 E(kin)=2908.100 temperature=200.744 | | Etotal =-13866.566 grad(E)=22.721 E(BOND)=1241.761 E(ANGL)=904.729 | | E(DIHE)=2266.415 E(IMPR)=235.746 E(VDW )=870.614 E(ELEC)=-19421.340 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=26.178 | | 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)=29.328 E(kin)=18.942 temperature=1.308 | | Etotal =32.470 grad(E)=0.209 E(BOND)=16.142 E(ANGL)=15.746 | | E(DIHE)=4.342 E(IMPR)=9.403 E(VDW )=19.068 E(ELEC)=35.838 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=2.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10868.258 E(kin)=2924.259 temperature=201.859 | | Etotal =-13792.516 grad(E)=22.892 E(BOND)=1248.090 E(ANGL)=919.169 | | E(DIHE)=2267.250 E(IMPR)=241.231 E(VDW )=881.377 E(ELEC)=-19385.904 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=26.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.300 E(kin)=30.496 temperature=2.105 | | Etotal =101.965 grad(E)=0.316 E(BOND)=22.579 E(ANGL)=25.452 | | E(DIHE)=7.011 E(IMPR)=11.790 E(VDW )=38.943 E(ELEC)=44.565 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=2.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11060.769 E(kin)=2888.698 temperature=199.405 | | Etotal =-13949.468 grad(E)=22.374 E(BOND)=1215.995 E(ANGL)=928.983 | | E(DIHE)=2256.910 E(IMPR)=241.879 E(VDW )=993.494 E(ELEC)=-19619.884 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=25.548 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11055.526 E(kin)=2904.895 temperature=200.523 | | Etotal =-13960.422 grad(E)=22.509 E(BOND)=1237.410 E(ANGL)=910.267 | | E(DIHE)=2248.119 E(IMPR)=234.781 E(VDW )=931.884 E(ELEC)=-19555.828 | | E(HARM)=0.000 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=23.637 | | 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)=24.602 E(kin)=22.227 temperature=1.534 | | Etotal =25.164 grad(E)=0.232 E(BOND)=17.095 E(ANGL)=12.574 | | E(DIHE)=8.072 E(IMPR)=5.887 E(VDW )=51.607 E(ELEC)=66.520 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=2.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10930.681 E(kin)=2917.804 temperature=201.414 | | Etotal =-13848.485 grad(E)=22.764 E(BOND)=1244.530 E(ANGL)=916.202 | | E(DIHE)=2260.873 E(IMPR)=239.081 E(VDW )=898.213 E(ELEC)=-19442.545 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=25.646 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.432 E(kin)=29.462 temperature=2.034 | | Etotal =115.789 grad(E)=0.342 E(BOND)=21.509 E(ANGL)=22.410 | | E(DIHE)=11.654 E(IMPR)=10.652 E(VDW )=49.656 E(ELEC)=95.997 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=2.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11084.587 E(kin)=2902.480 temperature=200.356 | | Etotal =-13987.067 grad(E)=22.547 E(BOND)=1258.446 E(ANGL)=921.284 | | E(DIHE)=2259.479 E(IMPR)=231.150 E(VDW )=1002.699 E(ELEC)=-19706.586 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=33.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11062.856 E(kin)=2900.618 temperature=200.227 | | Etotal =-13963.475 grad(E)=22.510 E(BOND)=1239.476 E(ANGL)=902.452 | | E(DIHE)=2253.241 E(IMPR)=235.353 E(VDW )=1006.365 E(ELEC)=-19638.512 | | E(HARM)=0.000 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=27.399 | | 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)=12.500 E(kin)=19.479 temperature=1.345 | | Etotal =23.845 grad(E)=0.204 E(BOND)=18.107 E(ANGL)=17.735 | | E(DIHE)=4.649 E(IMPR)=9.674 E(VDW )=14.394 E(ELEC)=26.635 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=5.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10963.725 E(kin)=2913.508 temperature=201.117 | | Etotal =-13877.232 grad(E)=22.701 E(BOND)=1243.266 E(ANGL)=912.764 | | E(DIHE)=2258.965 E(IMPR)=238.149 E(VDW )=925.251 E(ELEC)=-19491.537 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=26.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.104 E(kin)=28.306 temperature=1.954 | | Etotal =112.591 grad(E)=0.332 E(BOND)=20.826 E(ANGL)=22.152 | | E(DIHE)=10.872 E(IMPR)=10.540 E(VDW )=63.986 E(ELEC)=119.539 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=3.465 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.01754 0.00712 0.01131 ang. mom. [amu A/ps] :-228975.22494-194294.44092 72656.85056 kin. ener. [Kcal/mol] : 0.14120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-11468.084 E(kin)=2494.710 temperature=172.208 | | Etotal =-13962.794 grad(E)=22.621 E(BOND)=1239.309 E(ANGL)=957.461 | | E(DIHE)=2259.479 E(IMPR)=238.383 E(VDW )=1002.699 E(ELEC)=-19706.586 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=33.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11812.690 E(kin)=2575.769 temperature=177.803 | | Etotal =-14388.460 grad(E)=21.129 E(BOND)=1149.058 E(ANGL)=804.078 | | E(DIHE)=2253.847 E(IMPR)=239.768 E(VDW )=973.594 E(ELEC)=-19848.413 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=28.698 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11659.644 E(kin)=2578.116 temperature=177.965 | | Etotal =-14237.760 grad(E)=21.719 E(BOND)=1188.312 E(ANGL)=846.999 | | E(DIHE)=2258.468 E(IMPR)=227.938 E(VDW )=993.953 E(ELEC)=-19789.762 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=25.759 | | 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)=106.230 E(kin)=24.374 temperature=1.682 | | Etotal =98.786 grad(E)=0.313 E(BOND)=20.655 E(ANGL)=30.667 | | E(DIHE)=2.779 E(IMPR)=8.707 E(VDW )=15.389 E(ELEC)=63.835 | | E(HARM)=0.000 E(CDIH)=2.140 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 | ------------------------------------------------------------------------------- NBONDS: found 637624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11853.415 E(kin)=2546.277 temperature=175.767 | | Etotal =-14399.691 grad(E)=21.223 E(BOND)=1167.044 E(ANGL)=796.713 | | E(DIHE)=2265.123 E(IMPR)=215.393 E(VDW )=992.728 E(ELEC)=-19877.730 | | E(HARM)=0.000 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=31.708 | | 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)=-11840.818 E(kin)=2539.692 temperature=175.313 | | Etotal =-14380.510 grad(E)=21.354 E(BOND)=1176.935 E(ANGL)=824.918 | | E(DIHE)=2251.719 E(IMPR)=220.167 E(VDW )=1007.022 E(ELEC)=-19896.235 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=25.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.508 E(kin)=18.414 temperature=1.271 | | Etotal =22.663 grad(E)=0.235 E(BOND)=18.741 E(ANGL)=11.679 | | E(DIHE)=6.187 E(IMPR)=9.579 E(VDW )=21.600 E(ELEC)=31.497 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=3.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11750.231 E(kin)=2558.904 temperature=176.639 | | Etotal =-14309.135 grad(E)=21.537 E(BOND)=1182.624 E(ANGL)=835.959 | | E(DIHE)=2255.094 E(IMPR)=224.053 E(VDW )=1000.487 E(ELEC)=-19842.998 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=25.802 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.189 E(kin)=28.908 temperature=1.995 | | Etotal =101.146 grad(E)=0.331 E(BOND)=20.525 E(ANGL)=25.697 | | E(DIHE)=5.864 E(IMPR)=9.944 E(VDW )=19.859 E(ELEC)=73.264 | | E(HARM)=0.000 E(CDIH)=2.296 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 | ------------------------------------------------------------------------------- NBONDS: found 638591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11907.815 E(kin)=2504.100 temperature=172.856 | | Etotal =-14411.915 grad(E)=21.307 E(BOND)=1158.568 E(ANGL)=839.445 | | E(DIHE)=2256.336 E(IMPR)=221.199 E(VDW )=999.370 E(ELEC)=-19917.401 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=23.673 | | 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)=-11886.357 E(kin)=2541.280 temperature=175.423 | | Etotal =-14427.637 grad(E)=21.197 E(BOND)=1160.849 E(ANGL)=809.627 | | E(DIHE)=2264.498 E(IMPR)=219.405 E(VDW )=972.580 E(ELEC)=-19887.421 | | E(HARM)=0.000 E(CDIH)=8.226 E(NCS )=0.000 E(NOE )=24.597 | | 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)=16.722 E(kin)=16.693 temperature=1.152 | | Etotal =20.423 grad(E)=0.163 E(BOND)=17.015 E(ANGL)=15.977 | | E(DIHE)=3.450 E(IMPR)=10.158 E(VDW )=15.615 E(ELEC)=29.933 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=3.582 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11795.606 E(kin)=2553.029 temperature=176.234 | | Etotal =-14348.636 grad(E)=21.423 E(BOND)=1175.366 E(ANGL)=827.181 | | E(DIHE)=2258.228 E(IMPR)=222.503 E(VDW )=991.185 E(ELEC)=-19857.806 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=25.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.290 E(kin)=26.814 temperature=1.851 | | Etotal =100.399 grad(E)=0.328 E(BOND)=21.971 E(ANGL)=26.065 | | E(DIHE)=6.823 E(IMPR)=10.253 E(VDW )=22.744 E(ELEC)=65.693 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.271 | | 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 639891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11979.099 E(kin)=2532.302 temperature=174.803 | | Etotal =-14511.402 grad(E)=21.115 E(BOND)=1167.359 E(ANGL)=826.724 | | E(DIHE)=2240.740 E(IMPR)=210.376 E(VDW )=1095.505 E(ELEC)=-20092.436 | | E(HARM)=0.000 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=29.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11948.444 E(kin)=2544.700 temperature=175.659 | | Etotal =-14493.144 grad(E)=20.991 E(BOND)=1160.740 E(ANGL)=807.068 | | E(DIHE)=2251.619 E(IMPR)=216.978 E(VDW )=1036.155 E(ELEC)=-19997.966 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=24.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.184 E(kin)=15.606 temperature=1.077 | | Etotal =29.412 grad(E)=0.139 E(BOND)=15.604 E(ANGL)=12.410 | | E(DIHE)=5.605 E(IMPR)=6.992 E(VDW )=38.372 E(ELEC)=61.290 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11833.816 E(kin)=2550.947 temperature=176.090 | | Etotal =-14384.763 grad(E)=21.315 E(BOND)=1171.709 E(ANGL)=822.153 | | E(DIHE)=2256.576 E(IMPR)=221.122 E(VDW )=1002.427 E(ELEC)=-19892.846 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=25.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.330 E(kin)=24.762 temperature=1.709 | | Etotal =108.128 grad(E)=0.347 E(BOND)=21.518 E(ANGL)=24.978 | | E(DIHE)=7.138 E(IMPR)=9.838 E(VDW )=33.693 E(ELEC)=88.652 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=3.149 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.01394 0.01274 0.02104 ang. mom. [amu A/ps] : -97632.30264 -24587.19633 50411.83769 kin. ener. [Kcal/mol] : 0.23211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-12276.488 E(kin)=2203.941 temperature=152.136 | | Etotal =-14480.429 grad(E)=21.264 E(BOND)=1157.507 E(ANGL)=860.549 | | E(DIHE)=2240.740 E(IMPR)=217.375 E(VDW )=1095.505 E(ELEC)=-20092.436 | | E(HARM)=0.000 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=29.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12679.891 E(kin)=2183.414 temperature=150.719 | | Etotal =-14863.305 grad(E)=20.098 E(BOND)=1085.921 E(ANGL)=759.532 | | E(DIHE)=2246.667 E(IMPR)=205.726 E(VDW )=1061.095 E(ELEC)=-20262.651 | | E(HARM)=0.000 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=30.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12528.799 E(kin)=2221.597 temperature=153.355 | | Etotal =-14750.397 grad(E)=20.297 E(BOND)=1108.267 E(ANGL)=747.947 | | E(DIHE)=2249.140 E(IMPR)=211.794 E(VDW )=1055.791 E(ELEC)=-20158.957 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=27.210 | | 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)=125.912 E(kin)=28.442 temperature=1.963 | | Etotal =106.709 grad(E)=0.338 E(BOND)=18.718 E(ANGL)=29.301 | | E(DIHE)=5.307 E(IMPR)=6.723 E(VDW )=18.635 E(ELEC)=52.069 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=3.300 | | 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 643037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12769.663 E(kin)=2178.960 temperature=150.412 | | Etotal =-14948.623 grad(E)=19.768 E(BOND)=1089.171 E(ANGL)=733.449 | | E(DIHE)=2258.010 E(IMPR)=183.632 E(VDW )=1110.806 E(ELEC)=-20358.969 | | E(HARM)=0.000 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=26.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12708.401 E(kin)=2184.152 temperature=150.770 | | Etotal =-14892.553 grad(E)=19.902 E(BOND)=1085.522 E(ANGL)=728.174 | | E(DIHE)=2259.750 E(IMPR)=202.728 E(VDW )=1115.959 E(ELEC)=-20317.889 | | E(HARM)=0.000 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=24.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.831 E(kin)=16.844 temperature=1.163 | | Etotal =32.710 grad(E)=0.139 E(BOND)=12.101 E(ANGL)=14.460 | | E(DIHE)=4.158 E(IMPR)=7.758 E(VDW )=22.847 E(ELEC)=31.582 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=2.773 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12618.600 E(kin)=2202.875 temperature=152.063 | | Etotal =-14821.475 grad(E)=20.099 E(BOND)=1096.894 E(ANGL)=738.061 | | E(DIHE)=2254.445 E(IMPR)=207.261 E(VDW )=1085.875 E(ELEC)=-20238.423 | | E(HARM)=0.000 E(CDIH)=8.765 E(NCS )=0.000 E(NOE )=25.647 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.311 E(kin)=29.948 temperature=2.067 | | Etotal =106.209 grad(E)=0.325 E(BOND)=19.435 E(ANGL)=25.131 | | E(DIHE)=7.132 E(IMPR)=8.558 E(VDW )=36.602 E(ELEC)=90.383 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=3.425 | | 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 643985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12771.352 E(kin)=2169.954 temperature=149.790 | | Etotal =-14941.306 grad(E)=19.623 E(BOND)=1079.787 E(ANGL)=727.046 | | E(DIHE)=2247.139 E(IMPR)=208.770 E(VDW )=1122.615 E(ELEC)=-20359.486 | | E(HARM)=0.000 E(CDIH)=9.011 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12763.977 E(kin)=2172.360 temperature=149.956 | | Etotal =-14936.337 grad(E)=19.769 E(BOND)=1087.480 E(ANGL)=728.940 | | E(DIHE)=2250.992 E(IMPR)=201.840 E(VDW )=1119.325 E(ELEC)=-20355.721 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=23.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.960 E(kin)=17.941 temperature=1.238 | | Etotal =21.709 grad(E)=0.157 E(BOND)=11.880 E(ANGL)=7.790 | | E(DIHE)=6.460 E(IMPR)=11.908 E(VDW )=12.987 E(ELEC)=20.753 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=2.175 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12667.059 E(kin)=2192.703 temperature=151.361 | | Etotal =-14859.762 grad(E)=19.989 E(BOND)=1093.756 E(ANGL)=735.020 | | E(DIHE)=2253.294 E(IMPR)=205.454 E(VDW )=1097.025 E(ELEC)=-20277.522 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=24.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.806 E(kin)=30.201 temperature=2.085 | | Etotal =103.001 grad(E)=0.321 E(BOND)=17.848 E(ANGL)=21.442 | | E(DIHE)=7.105 E(IMPR)=10.130 E(VDW )=34.612 E(ELEC)=92.990 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=3.212 | | 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 645113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12744.770 E(kin)=2145.641 temperature=148.112 | | Etotal =-14890.411 grad(E)=20.037 E(BOND)=1102.334 E(ANGL)=739.071 | | E(DIHE)=2272.320 E(IMPR)=200.757 E(VDW )=1070.956 E(ELEC)=-20309.528 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=26.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12742.967 E(kin)=2169.836 temperature=149.782 | | Etotal =-14912.802 grad(E)=19.798 E(BOND)=1081.208 E(ANGL)=733.069 | | E(DIHE)=2261.252 E(IMPR)=198.537 E(VDW )=1104.561 E(ELEC)=-20324.424 | | E(HARM)=0.000 E(CDIH)=8.996 E(NCS )=0.000 E(NOE )=23.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.460 E(kin)=12.868 temperature=0.888 | | Etotal =12.959 grad(E)=0.142 E(BOND)=14.414 E(ANGL)=13.879 | | E(DIHE)=6.778 E(IMPR)=7.042 E(VDW )=23.156 E(ELEC)=16.506 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12686.036 E(kin)=2186.986 temperature=150.966 | | Etotal =-14873.022 grad(E)=19.941 E(BOND)=1090.619 E(ANGL)=734.533 | | E(DIHE)=2255.284 E(IMPR)=203.725 E(VDW )=1098.909 E(ELEC)=-20289.247 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=24.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.093 E(kin)=28.697 temperature=1.981 | | Etotal =92.338 grad(E)=0.299 E(BOND)=17.899 E(ANGL)=19.842 | | E(DIHE)=7.824 E(IMPR)=9.916 E(VDW )=32.298 E(ELEC)=83.462 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=3.092 | | 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] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.00410 0.00487 -0.00312 ang. mom. [amu A/ps] : 58793.44807 24386.35449 15149.96856 kin. ener. [Kcal/mol] : 0.01461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-13012.505 E(kin)=1842.647 temperature=127.196 | | Etotal =-14855.152 grad(E)=20.231 E(BOND)=1102.334 E(ANGL)=769.532 | | E(DIHE)=2272.320 E(IMPR)=205.555 E(VDW )=1070.956 E(ELEC)=-20309.528 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=26.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13484.830 E(kin)=1860.944 temperature=128.459 | | Etotal =-15345.774 grad(E)=18.095 E(BOND)=1000.561 E(ANGL)=658.487 | | E(DIHE)=2249.079 E(IMPR)=182.757 E(VDW )=1108.092 E(ELEC)=-20576.748 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=25.973 | | 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)=-13306.364 E(kin)=1868.445 temperature=128.977 | | Etotal =-15174.808 grad(E)=18.654 E(BOND)=1017.559 E(ANGL)=688.939 | | E(DIHE)=2263.543 E(IMPR)=188.838 E(VDW )=1055.617 E(ELEC)=-20421.718 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=23.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.359 E(kin)=30.998 temperature=2.140 | | Etotal =111.024 grad(E)=0.442 E(BOND)=19.120 E(ANGL)=27.151 | | E(DIHE)=5.293 E(IMPR)=8.048 E(VDW )=38.585 E(ELEC)=99.453 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=2.559 | | 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 648281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13573.216 E(kin)=1832.133 temperature=126.471 | | Etotal =-15405.348 grad(E)=17.673 E(BOND)=1006.712 E(ANGL)=622.711 | | E(DIHE)=2247.516 E(IMPR)=172.585 E(VDW )=1264.867 E(ELEC)=-20757.547 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=27.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13550.990 E(kin)=1820.532 temperature=125.670 | | Etotal =-15371.521 grad(E)=18.030 E(BOND)=1005.191 E(ANGL)=652.447 | | E(DIHE)=2246.811 E(IMPR)=187.089 E(VDW )=1214.678 E(ELEC)=-20710.798 | | E(HARM)=0.000 E(CDIH)=8.065 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.642 E(kin)=16.850 temperature=1.163 | | Etotal =22.246 grad(E)=0.258 E(BOND)=12.891 E(ANGL)=14.709 | | E(DIHE)=2.728 E(IMPR)=7.882 E(VDW )=63.952 E(ELEC)=66.388 | | E(HARM)=0.000 E(CDIH)=1.708 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13428.677 E(kin)=1844.488 temperature=127.324 | | Etotal =-15273.165 grad(E)=18.342 E(BOND)=1011.375 E(ANGL)=670.693 | | E(DIHE)=2255.177 E(IMPR)=187.964 E(VDW )=1135.148 E(ELEC)=-20566.258 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=24.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.346 E(kin)=34.588 temperature=2.388 | | Etotal =126.825 grad(E)=0.478 E(BOND)=17.439 E(ANGL)=28.455 | | E(DIHE)=9.366 E(IMPR)=8.013 E(VDW )=95.469 E(ELEC)=167.454 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=2.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13562.408 E(kin)=1824.178 temperature=125.922 | | Etotal =-15386.586 grad(E)=17.644 E(BOND)=1000.883 E(ANGL)=632.386 | | E(DIHE)=2251.187 E(IMPR)=184.238 E(VDW )=1281.447 E(ELEC)=-20777.154 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=30.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13565.681 E(kin)=1809.308 temperature=124.895 | | Etotal =-15374.988 grad(E)=17.946 E(BOND)=999.917 E(ANGL)=649.321 | | E(DIHE)=2247.045 E(IMPR)=184.613 E(VDW )=1273.732 E(ELEC)=-20762.831 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=24.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.166 E(kin)=11.636 temperature=0.803 | | Etotal =11.994 grad(E)=0.165 E(BOND)=14.662 E(ANGL)=9.971 | | E(DIHE)=2.520 E(IMPR)=6.613 E(VDW )=5.301 E(ELEC)=14.876 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=2.994 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13474.345 E(kin)=1832.761 temperature=126.514 | | Etotal =-15307.106 grad(E)=18.210 E(BOND)=1007.556 E(ANGL)=663.569 | | E(DIHE)=2252.466 E(IMPR)=186.847 E(VDW )=1181.343 E(ELEC)=-20631.782 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=24.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.367 E(kin)=33.432 temperature=2.308 | | Etotal =114.346 grad(E)=0.443 E(BOND)=17.424 E(ANGL)=25.970 | | E(DIHE)=8.677 E(IMPR)=7.738 E(VDW )=101.752 E(ELEC)=165.392 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13576.719 E(kin)=1807.200 temperature=124.750 | | Etotal =-15383.919 grad(E)=17.912 E(BOND)=997.618 E(ANGL)=657.914 | | E(DIHE)=2260.980 E(IMPR)=185.487 E(VDW )=1215.275 E(ELEC)=-20730.045 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=20.208 | | 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)=-13574.276 E(kin)=1812.548 temperature=125.119 | | Etotal =-15386.824 grad(E)=17.905 E(BOND)=998.082 E(ANGL)=641.252 | | E(DIHE)=2255.918 E(IMPR)=187.437 E(VDW )=1256.111 E(ELEC)=-20759.646 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=25.048 | | 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)=7.265 E(kin)=11.024 temperature=0.761 | | Etotal =11.578 grad(E)=0.110 E(BOND)=11.629 E(ANGL)=8.524 | | E(DIHE)=3.457 E(IMPR)=6.373 E(VDW )=26.287 E(ELEC)=29.566 | | E(HARM)=0.000 E(CDIH)=1.134 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13499.328 E(kin)=1827.708 temperature=126.165 | | Etotal =-15327.036 grad(E)=18.134 E(BOND)=1005.187 E(ANGL)=657.990 | | E(DIHE)=2253.329 E(IMPR)=186.994 E(VDW )=1200.035 E(ELEC)=-20663.748 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=24.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.717 E(kin)=30.745 temperature=2.122 | | Etotal =105.030 grad(E)=0.409 E(BOND)=16.683 E(ANGL)=24.847 | | E(DIHE)=7.854 E(IMPR)=7.425 E(VDW )=94.795 E(ELEC)=154.272 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=2.861 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.01119 0.00181 -0.00999 ang. mom. [amu A/ps] : -78089.30163 5600.90353 91041.14303 kin. ener. [Kcal/mol] : 0.06630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-13902.205 E(kin)=1457.558 temperature=100.614 | | Etotal =-15359.763 grad(E)=18.029 E(BOND)=997.618 E(ANGL)=682.070 | | E(DIHE)=2260.980 E(IMPR)=185.487 E(VDW )=1215.275 E(ELEC)=-20730.045 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=20.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14310.710 E(kin)=1444.650 temperature=99.723 | | Etotal =-15755.361 grad(E)=16.568 E(BOND)=933.195 E(ANGL)=589.193 | | E(DIHE)=2256.546 E(IMPR)=171.560 E(VDW )=1265.414 E(ELEC)=-21009.200 | | E(HARM)=0.000 E(CDIH)=7.602 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14140.523 E(kin)=1497.901 temperature=103.399 | | Etotal =-15638.424 grad(E)=16.898 E(BOND)=935.665 E(ANGL)=598.753 | | E(DIHE)=2259.228 E(IMPR)=175.038 E(VDW )=1223.696 E(ELEC)=-20863.141 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=24.554 | | 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)=125.464 E(kin)=20.297 temperature=1.401 | | Etotal =110.568 grad(E)=0.357 E(BOND)=16.788 E(ANGL)=23.887 | | E(DIHE)=2.866 E(IMPR)=4.898 E(VDW )=34.039 E(ELEC)=108.911 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14362.729 E(kin)=1457.291 temperature=100.596 | | Etotal =-15820.020 grad(E)=16.021 E(BOND)=921.447 E(ANGL)=569.653 | | E(DIHE)=2254.126 E(IMPR)=167.728 E(VDW )=1324.047 E(ELEC)=-21095.321 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=26.979 | | 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)=-14339.186 E(kin)=1454.848 temperature=100.427 | | Etotal =-15794.034 grad(E)=16.353 E(BOND)=917.064 E(ANGL)=577.302 | | E(DIHE)=2252.166 E(IMPR)=169.707 E(VDW )=1310.718 E(ELEC)=-21052.001 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=23.610 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.928 E(kin)=8.808 temperature=0.608 | | Etotal =14.588 grad(E)=0.116 E(BOND)=9.362 E(ANGL)=10.649 | | E(DIHE)=1.878 E(IMPR)=4.617 E(VDW )=29.612 E(ELEC)=40.405 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14239.855 E(kin)=1476.374 temperature=101.913 | | Etotal =-15716.229 grad(E)=16.626 E(BOND)=926.364 E(ANGL)=588.027 | | E(DIHE)=2255.697 E(IMPR)=172.372 E(VDW )=1267.207 E(ELEC)=-20957.571 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=24.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.545 E(kin)=26.612 temperature=1.837 | | Etotal =110.782 grad(E)=0.380 E(BOND)=16.469 E(ANGL)=21.378 | | E(DIHE)=4.282 E(IMPR)=5.455 E(VDW )=53.953 E(ELEC)=125.156 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=3.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14371.796 E(kin)=1453.478 temperature=100.332 | | Etotal =-15825.274 grad(E)=16.195 E(BOND)=924.493 E(ANGL)=559.637 | | E(DIHE)=2250.657 E(IMPR)=171.804 E(VDW )=1235.306 E(ELEC)=-20997.720 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=23.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14373.460 E(kin)=1449.957 temperature=100.089 | | Etotal =-15823.417 grad(E)=16.259 E(BOND)=916.003 E(ANGL)=567.956 | | E(DIHE)=2247.966 E(IMPR)=170.906 E(VDW )=1288.733 E(ELEC)=-21047.975 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=24.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.137 E(kin)=10.948 temperature=0.756 | | Etotal =12.662 grad(E)=0.174 E(BOND)=12.099 E(ANGL)=9.882 | | E(DIHE)=3.588 E(IMPR)=3.945 E(VDW )=36.091 E(ELEC)=42.740 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=3.130 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14284.390 E(kin)=1467.569 temperature=101.305 | | Etotal =-15751.958 grad(E)=16.503 E(BOND)=922.911 E(ANGL)=581.337 | | E(DIHE)=2253.120 E(IMPR)=171.883 E(VDW )=1274.382 E(ELEC)=-20987.705 | | E(HARM)=0.000 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=24.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.009 E(kin)=25.829 temperature=1.783 | | Etotal =103.867 grad(E)=0.369 E(BOND)=15.921 E(ANGL)=20.658 | | E(DIHE)=5.459 E(IMPR)=5.050 E(VDW )=49.777 E(ELEC)=113.436 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=3.066 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14350.051 E(kin)=1447.728 temperature=99.935 | | Etotal =-15797.779 grad(E)=16.378 E(BOND)=914.677 E(ANGL)=581.454 | | E(DIHE)=2248.532 E(IMPR)=167.250 E(VDW )=1261.099 E(ELEC)=-21005.186 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=26.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14361.482 E(kin)=1445.932 temperature=99.812 | | Etotal =-15807.414 grad(E)=16.286 E(BOND)=914.639 E(ANGL)=578.075 | | E(DIHE)=2252.371 E(IMPR)=163.004 E(VDW )=1247.458 E(ELEC)=-20993.558 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=22.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.542 E(kin)=8.030 temperature=0.554 | | Etotal =10.237 grad(E)=0.169 E(BOND)=7.177 E(ANGL)=8.758 | | E(DIHE)=2.802 E(IMPR)=5.715 E(VDW )=7.066 E(ELEC)=8.748 | | E(HARM)=0.000 E(CDIH)=1.105 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 200 steps ----------------------------- | E(kin)+E(total)=-14303.663 E(kin)=1462.160 temperature=100.932 | | Etotal =-15765.822 grad(E)=16.449 E(BOND)=920.843 E(ANGL)=580.521 | | E(DIHE)=2252.933 E(IMPR)=169.664 E(VDW )=1267.651 E(ELEC)=-20989.169 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=23.744 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.152 E(kin)=24.582 temperature=1.697 | | Etotal =93.242 grad(E)=0.344 E(BOND)=14.690 E(ANGL)=18.473 | | E(DIHE)=4.941 E(IMPR)=6.487 E(VDW )=44.796 E(ELEC)=98.369 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.01051 -0.00625 -0.00126 ang. mom. [amu A/ps] : 120945.61558 -34006.34827 -60641.69264 kin. ener. [Kcal/mol] : 0.04390 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-14732.615 E(kin)=1065.164 temperature=73.527 | | Etotal =-15797.779 grad(E)=16.378 E(BOND)=914.677 E(ANGL)=581.454 | | E(DIHE)=2248.532 E(IMPR)=167.250 E(VDW )=1261.099 E(ELEC)=-21005.186 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=26.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15105.549 E(kin)=1104.137 temperature=76.218 | | Etotal =-16209.686 grad(E)=14.131 E(BOND)=833.049 E(ANGL)=498.295 | | E(DIHE)=2251.746 E(IMPR)=139.846 E(VDW )=1289.327 E(ELEC)=-21253.034 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=23.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14955.442 E(kin)=1132.466 temperature=78.173 | | Etotal =-16087.908 grad(E)=14.540 E(BOND)=848.625 E(ANGL)=511.767 | | E(DIHE)=2250.867 E(IMPR)=144.550 E(VDW )=1258.529 E(ELEC)=-21132.412 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=22.832 | | 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 50 steps ----------------------- | E(kin)+E(total)=112.869 E(kin)=24.264 temperature=1.675 | | Etotal =99.106 grad(E)=0.541 E(BOND)=17.752 E(ANGL)=19.733 | | E(DIHE)=2.344 E(IMPR)=4.518 E(VDW )=14.164 E(ELEC)=80.254 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=2.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15167.025 E(kin)=1100.544 temperature=75.970 | | Etotal =-16267.568 grad(E)=13.561 E(BOND)=821.658 E(ANGL)=477.462 | | E(DIHE)=2246.647 E(IMPR)=145.823 E(VDW )=1391.814 E(ELEC)=-21386.487 | | E(HARM)=0.000 E(CDIH)=11.490 E(NCS )=0.000 E(NOE )=24.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15142.207 E(kin)=1093.428 temperature=75.478 | | Etotal =-16235.635 grad(E)=13.965 E(BOND)=828.619 E(ANGL)=486.943 | | E(DIHE)=2246.377 E(IMPR)=144.773 E(VDW )=1343.909 E(ELEC)=-21318.949 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=23.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.713 E(kin)=14.474 temperature=0.999 | | Etotal =22.161 grad(E)=0.364 E(BOND)=9.988 E(ANGL)=13.591 | | E(DIHE)=2.300 E(IMPR)=2.896 E(VDW )=31.006 E(ELEC)=48.728 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=2.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15048.824 E(kin)=1112.947 temperature=76.826 | | Etotal =-16161.771 grad(E)=14.252 E(BOND)=838.622 E(ANGL)=499.355 | | E(DIHE)=2248.622 E(IMPR)=144.661 E(VDW )=1301.219 E(ELEC)=-21225.680 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=23.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.478 E(kin)=27.931 temperature=1.928 | | Etotal =103.016 grad(E)=0.543 E(BOND)=17.536 E(ANGL)=21.003 | | E(DIHE)=3.229 E(IMPR)=3.796 E(VDW )=49.025 E(ELEC)=114.484 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=2.434 | | 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 653193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15147.993 E(kin)=1096.717 temperature=75.706 | | Etotal =-16244.710 grad(E)=13.851 E(BOND)=815.308 E(ANGL)=488.533 | | E(DIHE)=2255.156 E(IMPR)=142.041 E(VDW )=1333.137 E(ELEC)=-21316.476 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=28.269 | | 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)=-15157.500 E(kin)=1084.313 temperature=74.849 | | Etotal =-16241.813 grad(E)=13.926 E(BOND)=826.216 E(ANGL)=485.974 | | E(DIHE)=2251.322 E(IMPR)=147.497 E(VDW )=1350.821 E(ELEC)=-21334.548 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=23.719 | | 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)=8.057 E(kin)=10.515 temperature=0.726 | | Etotal =13.272 grad(E)=0.230 E(BOND)=13.289 E(ANGL)=9.757 | | E(DIHE)=3.084 E(IMPR)=4.673 E(VDW )=25.632 E(ELEC)=28.241 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=3.241 | | 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)=-15085.050 E(kin)=1103.402 temperature=76.167 | | Etotal =-16188.452 grad(E)=14.144 E(BOND)=834.487 E(ANGL)=494.895 | | E(DIHE)=2249.522 E(IMPR)=145.607 E(VDW )=1317.753 E(ELEC)=-21261.970 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=23.467 | | 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)=113.185 E(kin)=27.187 temperature=1.877 | | Etotal =92.506 grad(E)=0.488 E(BOND)=17.265 E(ANGL)=19.121 | | E(DIHE)=3.427 E(IMPR)=4.321 E(VDW )=48.663 E(ELEC)=107.876 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=2.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15131.060 E(kin)=1064.638 temperature=73.491 | | Etotal =-16195.697 grad(E)=14.265 E(BOND)=838.181 E(ANGL)=515.804 | | E(DIHE)=2247.112 E(IMPR)=149.518 E(VDW )=1364.630 E(ELEC)=-21342.970 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=20.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15140.973 E(kin)=1084.173 temperature=74.840 | | Etotal =-16225.147 grad(E)=13.965 E(BOND)=828.042 E(ANGL)=489.332 | | E(DIHE)=2250.731 E(IMPR)=147.356 E(VDW )=1355.489 E(ELEC)=-21327.451 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=24.309 | | 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)=7.061 E(kin)=9.515 temperature=0.657 | | Etotal =12.094 grad(E)=0.178 E(BOND)=11.771 E(ANGL)=10.392 | | E(DIHE)=3.791 E(IMPR)=3.470 E(VDW )=8.399 E(ELEC)=13.983 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=1.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15099.031 E(kin)=1098.595 temperature=75.835 | | Etotal =-16197.626 grad(E)=14.099 E(BOND)=832.876 E(ANGL)=493.504 | | E(DIHE)=2249.824 E(IMPR)=146.044 E(VDW )=1327.187 E(ELEC)=-21278.340 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=23.678 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.030 E(kin)=25.423 temperature=1.755 | | Etotal =81.897 grad(E)=0.439 E(BOND)=16.309 E(ANGL)=17.521 | | E(DIHE)=3.560 E(IMPR)=4.194 E(VDW )=45.395 E(ELEC)=97.882 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=2.551 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : -0.00796 0.01414 -0.00866 ang. mom. [amu A/ps] : -54607.51169 -27144.63103 -25900.28763 kin. ener. [Kcal/mol] : 0.09825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-15464.286 E(kin)=731.411 temperature=50.489 | | Etotal =-16195.697 grad(E)=14.265 E(BOND)=838.181 E(ANGL)=515.804 | | E(DIHE)=2247.112 E(IMPR)=149.518 E(VDW )=1364.630 E(ELEC)=-21342.970 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=20.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15886.013 E(kin)=740.263 temperature=51.100 | | Etotal =-16626.276 grad(E)=11.530 E(BOND)=746.455 E(ANGL)=409.682 | | E(DIHE)=2242.082 E(IMPR)=124.957 E(VDW )=1367.827 E(ELEC)=-21547.808 | | E(HARM)=0.000 E(CDIH)=8.698 E(NCS )=0.000 E(NOE )=21.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15732.490 E(kin)=775.470 temperature=53.530 | | Etotal =-16507.960 grad(E)=12.113 E(BOND)=760.888 E(ANGL)=431.378 | | E(DIHE)=2243.441 E(IMPR)=130.169 E(VDW )=1335.401 E(ELEC)=-21439.891 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=22.783 | | 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)=128.176 E(kin)=28.602 temperature=1.974 | | Etotal =105.164 grad(E)=0.549 E(BOND)=16.204 E(ANGL)=23.917 | | E(DIHE)=2.692 E(IMPR)=2.969 E(VDW )=22.125 E(ELEC)=71.473 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=1.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15936.732 E(kin)=732.123 temperature=50.538 | | Etotal =-16668.856 grad(E)=11.149 E(BOND)=746.032 E(ANGL)=396.169 | | E(DIHE)=2238.851 E(IMPR)=127.241 E(VDW )=1449.201 E(ELEC)=-21661.564 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=26.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15915.292 E(kin)=730.006 temperature=50.392 | | Etotal =-16645.298 grad(E)=11.447 E(BOND)=745.351 E(ANGL)=406.906 | | E(DIHE)=2241.070 E(IMPR)=125.097 E(VDW )=1420.870 E(ELEC)=-21614.016 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=22.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.616 E(kin)=8.881 temperature=0.613 | | Etotal =16.032 grad(E)=0.201 E(BOND)=7.548 E(ANGL)=7.529 | | E(DIHE)=1.658 E(IMPR)=3.152 E(VDW )=30.062 E(ELEC)=44.571 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=1.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15823.891 E(kin)=752.738 temperature=51.961 | | Etotal =-16576.629 grad(E)=11.780 E(BOND)=753.119 E(ANGL)=419.142 | | E(DIHE)=2242.256 E(IMPR)=127.633 E(VDW )=1378.135 E(ELEC)=-21526.954 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=22.702 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.134 E(kin)=31.068 temperature=2.145 | | Etotal =101.851 grad(E)=0.530 E(BOND)=14.836 E(ANGL)=21.542 | | E(DIHE)=2.531 E(IMPR)=3.976 E(VDW )=50.228 E(ELEC)=105.486 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=1.639 | | 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 656201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15926.816 E(kin)=726.336 temperature=50.138 | | Etotal =-16653.152 grad(E)=11.378 E(BOND)=735.523 E(ANGL)=401.110 | | E(DIHE)=2244.228 E(IMPR)=127.433 E(VDW )=1361.884 E(ELEC)=-21550.540 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=19.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15935.103 E(kin)=723.205 temperature=49.922 | | Etotal =-16658.308 grad(E)=11.380 E(BOND)=742.449 E(ANGL)=408.352 | | E(DIHE)=2240.303 E(IMPR)=127.452 E(VDW )=1418.865 E(ELEC)=-21625.496 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=22.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.433 E(kin)=6.890 temperature=0.476 | | Etotal =8.416 grad(E)=0.193 E(BOND)=9.482 E(ANGL)=6.683 | | E(DIHE)=2.121 E(IMPR)=2.395 E(VDW )=29.295 E(ELEC)=35.563 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=1.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15860.962 E(kin)=742.894 temperature=51.281 | | Etotal =-16603.856 grad(E)=11.647 E(BOND)=749.563 E(ANGL)=415.545 | | E(DIHE)=2241.605 E(IMPR)=127.573 E(VDW )=1391.712 E(ELEC)=-21559.801 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=22.801 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.769 E(kin)=29.208 temperature=2.016 | | Etotal =91.771 grad(E)=0.485 E(BOND)=14.213 E(ANGL)=18.712 | | E(DIHE)=2.572 E(IMPR)=3.530 E(VDW )=48.339 E(ELEC)=99.989 | | E(HARM)=0.000 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=1.555 | | 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 656851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15904.542 E(kin)=707.383 temperature=48.830 | | Etotal =-16611.925 grad(E)=11.848 E(BOND)=748.704 E(ANGL)=427.528 | | E(DIHE)=2240.000 E(IMPR)=126.849 E(VDW )=1343.229 E(ELEC)=-21528.343 | | E(HARM)=0.000 E(CDIH)=6.635 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)=-15914.673 E(kin)=721.492 temperature=49.804 | | Etotal =-16636.165 grad(E)=11.459 E(BOND)=741.886 E(ANGL)=415.447 | | E(DIHE)=2242.780 E(IMPR)=121.316 E(VDW )=1340.485 E(ELEC)=-21525.281 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=20.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.478 E(kin)=6.708 temperature=0.463 | | Etotal =8.514 grad(E)=0.171 E(BOND)=7.267 E(ANGL)=7.234 | | E(DIHE)=2.210 E(IMPR)=3.063 E(VDW )=14.093 E(ELEC)=17.566 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=1.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15874.389 E(kin)=737.543 temperature=50.912 | | Etotal =-16611.933 grad(E)=11.600 E(BOND)=747.643 E(ANGL)=415.521 | | E(DIHE)=2241.898 E(IMPR)=126.009 E(VDW )=1378.905 E(ELEC)=-21551.171 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=22.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.645 E(kin)=27.147 temperature=1.874 | | Etotal =80.810 grad(E)=0.436 E(BOND)=13.257 E(ANGL)=16.604 | | E(DIHE)=2.538 E(IMPR)=4.362 E(VDW )=47.898 E(ELEC)=88.311 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=1.838 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/ps] : 0.00425 -0.01274 -0.00204 ang. mom. [amu A/ps] : 16178.10758 -64536.39366 -11150.33289 kin. ener. [Kcal/mol] : 0.05361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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)=-16247.597 E(kin)=364.328 temperature=25.149 | | Etotal =-16611.925 grad(E)=11.848 E(BOND)=748.704 E(ANGL)=427.528 | | E(DIHE)=2240.000 E(IMPR)=126.849 E(VDW )=1343.229 E(ELEC)=-21528.343 | | E(HARM)=0.000 E(CDIH)=6.635 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16653.724 E(kin)=374.899 temperature=25.879 | | Etotal =-17028.623 grad(E)=8.191 E(BOND)=662.252 E(ANGL)=337.257 | | E(DIHE)=2237.723 E(IMPR)=106.765 E(VDW )=1412.193 E(ELEC)=-21810.698 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=19.368 | | 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)=-16509.356 E(kin)=411.509 temperature=28.406 | | Etotal =-16920.865 grad(E)=8.872 E(BOND)=668.566 E(ANGL)=353.302 | | E(DIHE)=2237.592 E(IMPR)=108.173 E(VDW )=1348.618 E(ELEC)=-21664.035 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=20.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.637 E(kin)=28.966 temperature=1.999 | | Etotal =97.976 grad(E)=0.759 E(BOND)=15.309 E(ANGL)=18.918 | | E(DIHE)=1.321 E(IMPR)=2.922 E(VDW )=32.122 E(ELEC)=92.899 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=1.153 | | 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 658064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16703.681 E(kin)=367.506 temperature=25.369 | | Etotal =-17071.187 grad(E)=7.665 E(BOND)=660.390 E(ANGL)=317.689 | | E(DIHE)=2234.393 E(IMPR)=104.993 E(VDW )=1508.155 E(ELEC)=-21927.937 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=23.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16685.096 E(kin)=367.903 temperature=25.396 | | Etotal =-17053.000 grad(E)=7.980 E(BOND)=656.964 E(ANGL)=328.251 | | E(DIHE)=2235.743 E(IMPR)=103.576 E(VDW )=1480.361 E(ELEC)=-21886.183 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=21.810 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.034 E(kin)=7.861 temperature=0.543 | | Etotal =14.169 grad(E)=0.303 E(BOND)=8.196 E(ANGL)=6.269 | | E(DIHE)=1.634 E(IMPR)=2.864 E(VDW )=30.599 E(ELEC)=41.351 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=1.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16597.226 E(kin)=389.706 temperature=26.901 | | Etotal =-16986.932 grad(E)=8.426 E(BOND)=662.765 E(ANGL)=340.777 | | E(DIHE)=2236.668 E(IMPR)=105.875 E(VDW )=1414.489 E(ELEC)=-21775.109 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=21.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.359 E(kin)=30.426 temperature=2.100 | | Etotal =96.255 grad(E)=0.730 E(BOND)=13.580 E(ANGL)=18.854 | | E(DIHE)=1.750 E(IMPR)=3.695 E(VDW )=72.960 E(ELEC)=132.316 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=1.238 | | 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 658911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16708.629 E(kin)=366.110 temperature=25.272 | | Etotal =-17074.739 grad(E)=7.708 E(BOND)=649.892 E(ANGL)=318.049 | | E(DIHE)=2232.099 E(IMPR)=104.957 E(VDW )=1479.894 E(ELEC)=-21890.033 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=22.814 | | 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)=-16705.792 E(kin)=362.820 temperature=25.045 | | Etotal =-17068.612 grad(E)=7.867 E(BOND)=653.577 E(ANGL)=326.009 | | E(DIHE)=2234.846 E(IMPR)=105.836 E(VDW )=1493.644 E(ELEC)=-21910.347 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=21.196 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.631 E(kin)=5.957 temperature=0.411 | | Etotal =6.071 grad(E)=0.185 E(BOND)=8.295 E(ANGL)=4.370 | | E(DIHE)=1.315 E(IMPR)=1.787 E(VDW )=8.819 E(ELEC)=11.140 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16633.415 E(kin)=380.744 temperature=26.282 | | Etotal =-17014.159 grad(E)=8.240 E(BOND)=659.702 E(ANGL)=335.854 | | E(DIHE)=2236.061 E(IMPR)=105.862 E(VDW )=1440.874 E(ELEC)=-21820.188 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=21.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.982 E(kin)=28.100 temperature=1.940 | | Etotal =87.587 grad(E)=0.660 E(BOND)=12.832 E(ANGL)=17.083 | | E(DIHE)=1.832 E(IMPR)=3.189 E(VDW )=70.477 E(ELEC)=125.608 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=1.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16690.203 E(kin)=352.650 temperature=24.343 | | Etotal =-17042.852 grad(E)=8.120 E(BOND)=651.679 E(ANGL)=336.605 | | E(DIHE)=2236.764 E(IMPR)=109.919 E(VDW )=1424.401 E(ELEC)=-21827.875 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=18.845 | | 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)=-16701.877 E(kin)=359.750 temperature=24.833 | | Etotal =-17061.627 grad(E)=7.888 E(BOND)=651.867 E(ANGL)=325.155 | | E(DIHE)=2234.911 E(IMPR)=106.072 E(VDW )=1449.400 E(ELEC)=-21856.748 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=20.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.399 E(kin)=3.371 temperature=0.233 | | Etotal =6.557 grad(E)=0.080 E(BOND)=6.589 E(ANGL)=5.886 | | E(DIHE)=1.918 E(IMPR)=1.901 E(VDW )=16.715 E(ELEC)=18.802 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=1.120 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16650.530 E(kin)=375.496 temperature=25.920 | | Etotal =-17026.026 grad(E)=8.152 E(BOND)=657.744 E(ANGL)=333.179 | | E(DIHE)=2235.773 E(IMPR)=105.914 E(VDW )=1443.006 E(ELEC)=-21829.328 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=21.077 | | 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)=102.262 E(kin)=26.033 temperature=1.797 | | Etotal =78.656 grad(E)=0.593 E(BOND)=12.077 E(ANGL)=15.779 | | E(DIHE)=1.919 E(IMPR)=2.922 E(VDW )=61.715 E(ELEC)=110.327 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=1.298 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96845 -17.34140 -3.02175 velocity [A/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= 14580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17042.852 grad(E)=8.120 E(BOND)=651.679 E(ANGL)=336.605 | | E(DIHE)=2236.764 E(IMPR)=109.919 E(VDW )=1424.401 E(ELEC)=-21827.875 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=18.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17050.816 grad(E)=7.810 E(BOND)=648.342 E(ANGL)=333.414 | | E(DIHE)=2236.737 E(IMPR)=108.825 E(VDW )=1424.326 E(ELEC)=-21828.096 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=18.846 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17108.435 grad(E)=5.380 E(BOND)=622.920 E(ANGL)=310.661 | | E(DIHE)=2236.535 E(IMPR)=102.288 E(VDW )=1423.742 E(ELEC)=-21830.078 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=18.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17148.415 grad(E)=5.185 E(BOND)=598.205 E(ANGL)=296.693 | | E(DIHE)=2236.371 E(IMPR)=105.379 E(VDW )=1423.108 E(ELEC)=-21833.605 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=18.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17158.310 grad(E)=7.998 E(BOND)=581.420 E(ANGL)=293.222 | | E(DIHE)=2235.839 E(IMPR)=119.222 E(VDW )=1422.361 E(ELEC)=-21835.905 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=18.938 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17172.733 grad(E)=3.917 E(BOND)=586.066 E(ANGL)=293.467 | | E(DIHE)=2236.036 E(IMPR)=98.503 E(VDW )=1422.627 E(ELEC)=-21834.903 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=18.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17194.539 grad(E)=2.584 E(BOND)=576.222 E(ANGL)=286.661 | | E(DIHE)=2235.913 E(IMPR)=94.869 E(VDW )=1421.795 E(ELEC)=-21835.477 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=18.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17205.123 grad(E)=3.010 E(BOND)=571.477 E(ANGL)=281.109 | | E(DIHE)=2235.801 E(IMPR)=96.298 E(VDW )=1420.876 E(ELEC)=-21836.248 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=18.965 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17208.070 grad(E)=5.656 E(BOND)=569.838 E(ANGL)=275.861 | | E(DIHE)=2236.236 E(IMPR)=104.701 E(VDW )=1418.740 E(ELEC)=-21838.779 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=18.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17215.480 grad(E)=2.739 E(BOND)=569.440 E(ANGL)=277.423 | | E(DIHE)=2236.014 E(IMPR)=94.165 E(VDW )=1419.669 E(ELEC)=-21837.617 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=18.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.404 grad(E)=2.112 E(BOND)=567.475 E(ANGL)=273.935 | | E(DIHE)=2236.185 E(IMPR)=92.555 E(VDW )=1418.248 E(ELEC)=-21840.090 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=18.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17227.286 grad(E)=2.717 E(BOND)=567.405 E(ANGL)=273.036 | | E(DIHE)=2236.264 E(IMPR)=94.033 E(VDW )=1417.745 E(ELEC)=-21841.020 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=18.900 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.590 grad(E)=2.196 E(BOND)=567.245 E(ANGL)=268.822 | | E(DIHE)=2236.134 E(IMPR)=91.946 E(VDW )=1415.376 E(ELEC)=-21846.466 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=18.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17242.398 grad(E)=2.737 E(BOND)=568.122 E(ANGL)=268.119 | | E(DIHE)=2236.107 E(IMPR)=93.224 E(VDW )=1414.733 E(ELEC)=-21848.097 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=18.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17252.054 grad(E)=3.321 E(BOND)=571.476 E(ANGL)=264.439 | | E(DIHE)=2236.170 E(IMPR)=95.261 E(VDW )=1412.050 E(ELEC)=-21857.220 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=19.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17253.500 grad(E)=2.331 E(BOND)=569.808 E(ANGL)=264.915 | | E(DIHE)=2236.138 E(IMPR)=92.105 E(VDW )=1412.684 E(ELEC)=-21854.809 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=19.134 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17264.624 grad(E)=1.846 E(BOND)=569.959 E(ANGL)=261.862 | | E(DIHE)=2236.011 E(IMPR)=90.979 E(VDW )=1411.235 E(ELEC)=-21860.476 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=19.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17266.521 grad(E)=2.615 E(BOND)=571.432 E(ANGL)=260.766 | | E(DIHE)=2235.959 E(IMPR)=92.865 E(VDW )=1410.485 E(ELEC)=-21863.955 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=19.329 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17279.359 grad(E)=2.991 E(BOND)=572.119 E(ANGL)=258.492 | | E(DIHE)=2235.224 E(IMPR)=93.546 E(VDW )=1409.234 E(ELEC)=-21874.006 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=19.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17279.361 grad(E)=2.949 E(BOND)=572.076 E(ANGL)=258.494 | | E(DIHE)=2235.234 E(IMPR)=93.428 E(VDW )=1409.245 E(ELEC)=-21873.868 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=19.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.621 grad(E)=3.125 E(BOND)=572.835 E(ANGL)=258.495 | | E(DIHE)=2234.584 E(IMPR)=95.047 E(VDW )=1408.720 E(ELEC)=-21884.423 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=19.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17289.402 grad(E)=2.358 E(BOND)=572.161 E(ANGL)=258.171 | | E(DIHE)=2234.717 E(IMPR)=92.832 E(VDW )=1408.754 E(ELEC)=-21882.128 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=19.550 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17298.460 grad(E)=1.519 E(BOND)=571.554 E(ANGL)=257.408 | | E(DIHE)=2234.416 E(IMPR)=90.887 E(VDW )=1408.674 E(ELEC)=-21887.543 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=19.601 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17300.303 grad(E)=1.984 E(BOND)=572.666 E(ANGL)=257.533 | | E(DIHE)=2234.223 E(IMPR)=91.604 E(VDW )=1408.780 E(ELEC)=-21891.310 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=19.639 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17303.296 grad(E)=3.253 E(BOND)=573.207 E(ANGL)=256.954 | | E(DIHE)=2233.900 E(IMPR)=94.276 E(VDW )=1409.131 E(ELEC)=-21897.092 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=19.776 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17305.090 grad(E)=1.872 E(BOND)=572.551 E(ANGL)=256.891 | | E(DIHE)=2234.011 E(IMPR)=91.139 E(VDW )=1408.946 E(ELEC)=-21894.900 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=19.723 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17310.851 grad(E)=1.326 E(BOND)=571.538 E(ANGL)=256.170 | | E(DIHE)=2234.061 E(IMPR)=89.665 E(VDW )=1409.324 E(ELEC)=-21897.910 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=19.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17311.666 grad(E)=1.776 E(BOND)=571.615 E(ANGL)=256.179 | | E(DIHE)=2234.100 E(IMPR)=90.068 E(VDW )=1409.591 E(ELEC)=-21899.543 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=19.873 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17318.935 grad(E)=1.619 E(BOND)=569.727 E(ANGL)=255.685 | | E(DIHE)=2234.020 E(IMPR)=89.378 E(VDW )=1410.418 E(ELEC)=-21904.455 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=19.938 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17319.335 grad(E)=2.031 E(BOND)=569.587 E(ANGL)=255.822 | | E(DIHE)=2234.010 E(IMPR)=90.136 E(VDW )=1410.723 E(ELEC)=-21905.905 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=19.961 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17325.578 grad(E)=2.080 E(BOND)=568.588 E(ANGL)=256.108 | | E(DIHE)=2233.854 E(IMPR)=90.366 E(VDW )=1412.265 E(ELEC)=-21913.115 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=20.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17325.802 grad(E)=1.725 E(BOND)=568.472 E(ANGL)=255.901 | | E(DIHE)=2233.873 E(IMPR)=89.613 E(VDW )=1411.986 E(ELEC)=-21911.986 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=20.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17331.332 grad(E)=1.158 E(BOND)=567.562 E(ANGL)=255.520 | | E(DIHE)=2233.767 E(IMPR)=88.998 E(VDW )=1412.990 E(ELEC)=-21916.599 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=20.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17331.531 grad(E)=1.367 E(BOND)=567.686 E(ANGL)=255.594 | | E(DIHE)=2233.752 E(IMPR)=89.381 E(VDW )=1413.252 E(ELEC)=-21917.654 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=20.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17335.581 grad(E)=1.449 E(BOND)=567.014 E(ANGL)=255.148 | | E(DIHE)=2233.333 E(IMPR)=89.341 E(VDW )=1414.365 E(ELEC)=-21921.290 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=20.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17335.645 grad(E)=1.644 E(BOND)=567.041 E(ANGL)=255.173 | | E(DIHE)=2233.278 E(IMPR)=89.617 E(VDW )=1414.536 E(ELEC)=-21921.808 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=20.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17338.804 grad(E)=2.034 E(BOND)=566.998 E(ANGL)=254.592 | | E(DIHE)=2232.878 E(IMPR)=90.236 E(VDW )=1416.218 E(ELEC)=-21926.262 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=20.140 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17338.985 grad(E)=1.621 E(BOND)=566.894 E(ANGL)=254.626 | | E(DIHE)=2232.949 E(IMPR)=89.556 E(VDW )=1415.886 E(ELEC)=-21925.424 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=20.135 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17343.789 grad(E)=1.134 E(BOND)=566.939 E(ANGL)=253.735 | | E(DIHE)=2232.762 E(IMPR)=88.800 E(VDW )=1417.364 E(ELEC)=-21929.899 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=20.101 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17345.223 grad(E)=1.587 E(BOND)=567.914 E(ANGL)=253.581 | | E(DIHE)=2232.617 E(IMPR)=89.311 E(VDW )=1418.846 E(ELEC)=-21934.005 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=20.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17347.132 grad(E)=2.966 E(BOND)=570.686 E(ANGL)=253.326 | | E(DIHE)=2232.454 E(IMPR)=92.304 E(VDW )=1422.031 E(ELEC)=-21944.347 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=19.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17348.780 grad(E)=1.644 E(BOND)=569.175 E(ANGL)=253.196 | | E(DIHE)=2232.511 E(IMPR)=89.380 E(VDW )=1420.682 E(ELEC)=-21940.170 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=20.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17353.343 grad(E)=1.115 E(BOND)=570.111 E(ANGL)=252.944 | | E(DIHE)=2232.480 E(IMPR)=88.939 E(VDW )=1422.312 E(ELEC)=-21946.438 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=19.946 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17353.740 grad(E)=1.413 E(BOND)=570.917 E(ANGL)=253.088 | | E(DIHE)=2232.478 E(IMPR)=89.406 E(VDW )=1423.004 E(ELEC)=-21948.901 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=19.919 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17357.525 grad(E)=1.420 E(BOND)=571.402 E(ANGL)=252.754 | | E(DIHE)=2232.509 E(IMPR)=89.297 E(VDW )=1424.946 E(ELEC)=-21954.520 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=19.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17357.529 grad(E)=1.467 E(BOND)=571.446 E(ANGL)=252.758 | | E(DIHE)=2232.510 E(IMPR)=89.371 E(VDW )=1425.016 E(ELEC)=-21954.712 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=19.843 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17360.838 grad(E)=1.550 E(BOND)=571.600 E(ANGL)=252.622 | | E(DIHE)=2232.335 E(IMPR)=89.375 E(VDW )=1427.438 E(ELEC)=-21960.175 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=19.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.892 grad(E)=1.366 E(BOND)=571.480 E(ANGL)=252.572 | | E(DIHE)=2232.352 E(IMPR)=89.136 E(VDW )=1427.154 E(ELEC)=-21959.563 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=19.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17364.045 grad(E)=1.106 E(BOND)=571.202 E(ANGL)=252.645 | | E(DIHE)=2232.085 E(IMPR)=88.459 E(VDW )=1429.264 E(ELEC)=-21963.640 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=19.692 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17364.066 grad(E)=1.199 E(BOND)=571.237 E(ANGL)=252.688 | | E(DIHE)=2232.063 E(IMPR)=88.553 E(VDW )=1429.461 E(ELEC)=-21964.006 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=19.686 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17366.757 grad(E)=1.290 E(BOND)=570.816 E(ANGL)=253.077 | | E(DIHE)=2231.897 E(IMPR)=88.374 E(VDW )=1431.372 E(ELEC)=-21968.191 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=19.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17366.785 grad(E)=1.428 E(BOND)=570.826 E(ANGL)=253.158 | | E(DIHE)=2231.880 E(IMPR)=88.521 E(VDW )=1431.591 E(ELEC)=-21968.656 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=19.602 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17369.788 grad(E)=1.169 E(BOND)=570.645 E(ANGL)=253.759 | | E(DIHE)=2231.650 E(IMPR)=87.991 E(VDW )=1433.751 E(ELEC)=-21973.396 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=19.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17369.821 grad(E)=1.295 E(BOND)=570.690 E(ANGL)=253.875 | | E(DIHE)=2231.625 E(IMPR)=88.122 E(VDW )=1434.012 E(ELEC)=-21973.950 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=19.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.659 grad(E)=1.219 E(BOND)=570.012 E(ANGL)=253.592 | | E(DIHE)=2231.461 E(IMPR)=88.126 E(VDW )=1435.938 E(ELEC)=-21977.467 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=19.448 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17372.713 grad(E)=1.396 E(BOND)=569.993 E(ANGL)=253.602 | | E(DIHE)=2231.437 E(IMPR)=88.361 E(VDW )=1436.254 E(ELEC)=-21978.022 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=19.438 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.153 grad(E)=1.192 E(BOND)=569.724 E(ANGL)=253.158 | | E(DIHE)=2231.456 E(IMPR)=88.074 E(VDW )=1438.558 E(ELEC)=-21981.740 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=19.429 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.214 grad(E)=1.014 E(BOND)=569.673 E(ANGL)=253.162 | | E(DIHE)=2231.451 E(IMPR)=87.881 E(VDW )=1438.238 E(ELEC)=-21981.240 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=19.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.168 grad(E)=0.695 E(BOND)=569.289 E(ANGL)=252.679 | | E(DIHE)=2231.471 E(IMPR)=87.405 E(VDW )=1439.282 E(ELEC)=-21982.979 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=19.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.765 grad(E)=0.954 E(BOND)=569.337 E(ANGL)=252.471 | | E(DIHE)=2231.502 E(IMPR)=87.480 E(VDW )=1440.294 E(ELEC)=-21984.605 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=19.548 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17379.488 grad(E)=1.398 E(BOND)=569.767 E(ANGL)=252.409 | | E(DIHE)=2231.242 E(IMPR)=87.752 E(VDW )=1442.331 E(ELEC)=-21988.873 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=19.715 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17379.592 grad(E)=1.113 E(BOND)=569.589 E(ANGL)=252.363 | | E(DIHE)=2231.288 E(IMPR)=87.433 E(VDW )=1441.930 E(ELEC)=-21988.052 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=19.682 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17381.382 grad(E)=1.110 E(BOND)=570.063 E(ANGL)=252.544 | | E(DIHE)=2231.064 E(IMPR)=87.320 E(VDW )=1443.658 E(ELEC)=-21992.007 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=19.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17381.383 grad(E)=1.088 E(BOND)=570.048 E(ANGL)=252.536 | | E(DIHE)=2231.068 E(IMPR)=87.299 E(VDW )=1443.624 E(ELEC)=-21991.931 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=19.831 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.607 grad(E)=0.852 E(BOND)=570.247 E(ANGL)=252.657 | | E(DIHE)=2230.912 E(IMPR)=86.852 E(VDW )=1445.199 E(ELEC)=-21995.615 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=19.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17383.826 grad(E)=1.124 E(BOND)=570.517 E(ANGL)=252.829 | | E(DIHE)=2230.853 E(IMPR)=87.050 E(VDW )=1445.896 E(ELEC)=-21997.188 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=20.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17385.261 grad(E)=1.595 E(BOND)=570.919 E(ANGL)=252.530 | | E(DIHE)=2230.583 E(IMPR)=87.719 E(VDW )=1448.372 E(ELEC)=-22001.918 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=20.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17385.555 grad(E)=1.081 E(BOND)=570.678 E(ANGL)=252.536 | | E(DIHE)=2230.659 E(IMPR)=87.041 E(VDW )=1447.631 E(ELEC)=-22000.538 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=20.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.337 grad(E)=0.851 E(BOND)=570.821 E(ANGL)=251.847 | | E(DIHE)=2230.507 E(IMPR)=87.127 E(VDW )=1449.235 E(ELEC)=-22003.523 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=20.406 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17387.361 grad(E)=0.952 E(BOND)=570.892 E(ANGL)=251.787 | | E(DIHE)=2230.490 E(IMPR)=87.253 E(VDW )=1449.449 E(ELEC)=-22003.911 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=20.429 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.860 grad(E)=0.962 E(BOND)=571.125 E(ANGL)=251.258 | | E(DIHE)=2230.566 E(IMPR)=87.325 E(VDW )=1450.883 E(ELEC)=-22006.803 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=20.568 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.868 grad(E)=1.034 E(BOND)=571.164 E(ANGL)=251.230 | | E(DIHE)=2230.572 E(IMPR)=87.401 E(VDW )=1450.995 E(ELEC)=-22007.024 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=20.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17390.671 grad(E)=0.709 E(BOND)=571.503 E(ANGL)=251.008 | | E(DIHE)=2230.715 E(IMPR)=87.016 E(VDW )=1452.495 E(ELEC)=-22010.267 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=20.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17390.743 grad(E)=0.845 E(BOND)=571.678 E(ANGL)=251.018 | | E(DIHE)=2230.754 E(IMPR)=87.114 E(VDW )=1452.874 E(ELEC)=-22011.058 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=20.709 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17392.520 grad(E)=0.585 E(BOND)=571.361 E(ANGL)=251.006 | | E(DIHE)=2230.745 E(IMPR)=86.677 E(VDW )=1454.134 E(ELEC)=-22013.355 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=20.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-17392.898 grad(E)=0.801 E(BOND)=571.462 E(ANGL)=251.192 | | E(DIHE)=2230.749 E(IMPR)=86.685 E(VDW )=1455.076 E(ELEC)=-22015.005 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=20.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-17394.242 grad(E)=1.413 E(BOND)=570.333 E(ANGL)=251.416 | | E(DIHE)=2230.825 E(IMPR)=86.981 E(VDW )=1457.385 E(ELEC)=-22018.070 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=20.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17394.382 grad(E)=1.064 E(BOND)=570.498 E(ANGL)=251.296 | | E(DIHE)=2230.804 E(IMPR)=86.642 E(VDW )=1456.830 E(ELEC)=-22017.351 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=20.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17395.762 grad(E)=0.903 E(BOND)=569.817 E(ANGL)=251.714 | | E(DIHE)=2230.732 E(IMPR)=86.496 E(VDW )=1458.655 E(ELEC)=-22019.977 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=20.494 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17395.769 grad(E)=0.842 E(BOND)=569.842 E(ANGL)=251.674 | | E(DIHE)=2230.736 E(IMPR)=86.445 E(VDW )=1458.533 E(ELEC)=-22019.806 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=20.502 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17397.009 grad(E)=0.630 E(BOND)=569.691 E(ANGL)=251.833 | | E(DIHE)=2230.614 E(IMPR)=86.507 E(VDW )=1459.644 E(ELEC)=-22021.995 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=20.408 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17397.291 grad(E)=0.905 E(BOND)=569.749 E(ANGL)=252.068 | | E(DIHE)=2230.529 E(IMPR)=86.888 E(VDW )=1460.502 E(ELEC)=-22023.647 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=20.338 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17398.157 grad(E)=1.297 E(BOND)=570.520 E(ANGL)=252.408 | | E(DIHE)=2230.332 E(IMPR)=87.801 E(VDW )=1462.662 E(ELEC)=-22028.258 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=20.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17398.354 grad(E)=0.863 E(BOND)=570.207 E(ANGL)=252.248 | | E(DIHE)=2230.389 E(IMPR)=87.220 E(VDW )=1462.002 E(ELEC)=-22026.869 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=20.201 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17399.522 grad(E)=0.660 E(BOND)=570.610 E(ANGL)=252.138 | | E(DIHE)=2230.340 E(IMPR)=87.299 E(VDW )=1463.521 E(ELEC)=-22029.671 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=20.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17399.576 grad(E)=0.802 E(BOND)=570.774 E(ANGL)=252.144 | | E(DIHE)=2230.330 E(IMPR)=87.471 E(VDW )=1463.930 E(ELEC)=-22030.413 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=20.013 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17400.769 grad(E)=0.728 E(BOND)=571.077 E(ANGL)=251.784 | | E(DIHE)=2230.492 E(IMPR)=87.351 E(VDW )=1465.607 E(ELEC)=-22033.029 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=19.850 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17400.790 grad(E)=0.829 E(BOND)=571.161 E(ANGL)=251.753 | | E(DIHE)=2230.517 E(IMPR)=87.423 E(VDW )=1465.865 E(ELEC)=-22033.424 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=19.826 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17401.990 grad(E)=0.799 E(BOND)=571.665 E(ANGL)=251.646 | | E(DIHE)=2230.614 E(IMPR)=87.216 E(VDW )=1467.923 E(ELEC)=-22036.772 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=19.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17401.990 grad(E)=0.790 E(BOND)=571.656 E(ANGL)=251.646 | | E(DIHE)=2230.612 E(IMPR)=87.209 E(VDW )=1467.898 E(ELEC)=-22036.733 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=19.685 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.368 grad(E)=0.599 E(BOND)=572.190 E(ANGL)=251.865 | | E(DIHE)=2230.585 E(IMPR)=86.843 E(VDW )=1469.805 E(ELEC)=-22040.320 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=19.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17403.476 grad(E)=0.766 E(BOND)=572.505 E(ANGL)=252.022 | | E(DIHE)=2230.579 E(IMPR)=86.890 E(VDW )=1470.521 E(ELEC)=-22041.640 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=19.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17404.146 grad(E)=1.384 E(BOND)=573.447 E(ANGL)=252.489 | | E(DIHE)=2230.509 E(IMPR)=87.440 E(VDW )=1473.113 E(ELEC)=-22046.788 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=19.527 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17404.396 grad(E)=0.871 E(BOND)=573.043 E(ANGL)=252.274 | | E(DIHE)=2230.531 E(IMPR)=86.924 E(VDW )=1472.215 E(ELEC)=-22045.026 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=19.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17405.469 grad(E)=0.616 E(BOND)=573.459 E(ANGL)=252.342 | | E(DIHE)=2230.489 E(IMPR)=86.829 E(VDW )=1473.890 E(ELEC)=-22048.104 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=19.517 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.500 grad(E)=0.719 E(BOND)=573.592 E(ANGL)=252.384 | | E(DIHE)=2230.482 E(IMPR)=86.909 E(VDW )=1474.229 E(ELEC)=-22048.719 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=19.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17406.433 grad(E)=0.674 E(BOND)=573.532 E(ANGL)=252.043 | | E(DIHE)=2230.528 E(IMPR)=86.914 E(VDW )=1475.589 E(ELEC)=-22050.613 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=19.510 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17406.491 grad(E)=0.859 E(BOND)=573.561 E(ANGL)=251.968 | | E(DIHE)=2230.544 E(IMPR)=87.063 E(VDW )=1476.026 E(ELEC)=-22051.213 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=19.510 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.561 grad(E)=0.674 E(BOND)=573.395 E(ANGL)=251.602 | | E(DIHE)=2230.621 E(IMPR)=86.988 E(VDW )=1477.867 E(ELEC)=-22053.581 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=19.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17407.568 grad(E)=0.728 E(BOND)=573.400 E(ANGL)=251.585 | | E(DIHE)=2230.628 E(IMPR)=87.031 E(VDW )=1478.029 E(ELEC)=-22053.785 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=19.553 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17408.624 grad(E)=0.532 E(BOND)=573.003 E(ANGL)=251.511 | | E(DIHE)=2230.575 E(IMPR)=86.953 E(VDW )=1479.442 E(ELEC)=-22055.741 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=19.643 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17408.788 grad(E)=0.726 E(BOND)=572.891 E(ANGL)=251.551 | | E(DIHE)=2230.548 E(IMPR)=87.129 E(VDW )=1480.274 E(ELEC)=-22056.870 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=19.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17409.595 grad(E)=1.031 E(BOND)=572.598 E(ANGL)=251.863 | | E(DIHE)=2230.420 E(IMPR)=87.423 E(VDW )=1482.622 E(ELEC)=-22060.457 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=19.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17409.698 grad(E)=0.749 E(BOND)=572.611 E(ANGL)=251.742 | | E(DIHE)=2230.451 E(IMPR)=87.158 E(VDW )=1482.024 E(ELEC)=-22059.555 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=19.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.524 grad(E)=0.748 E(BOND)=572.478 E(ANGL)=251.771 | | E(DIHE)=2230.500 E(IMPR)=87.244 E(VDW )=1483.866 E(ELEC)=-22062.443 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=20.048 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17410.531 grad(E)=0.682 E(BOND)=572.474 E(ANGL)=251.759 | | E(DIHE)=2230.496 E(IMPR)=87.187 E(VDW )=1483.708 E(ELEC)=-22062.198 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=20.032 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.400 grad(E)=0.566 E(BOND)=572.346 E(ANGL)=251.536 | | E(DIHE)=2230.564 E(IMPR)=87.051 E(VDW )=1485.141 E(ELEC)=-22064.200 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=20.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17411.464 grad(E)=0.727 E(BOND)=572.364 E(ANGL)=251.496 | | E(DIHE)=2230.589 E(IMPR)=87.134 E(VDW )=1485.653 E(ELEC)=-22064.906 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=20.214 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17412.124 grad(E)=0.929 E(BOND)=572.403 E(ANGL)=251.255 | | E(DIHE)=2230.486 E(IMPR)=87.318 E(VDW )=1487.592 E(ELEC)=-22067.548 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=20.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-17412.186 grad(E)=0.700 E(BOND)=572.360 E(ANGL)=251.286 | | E(DIHE)=2230.509 E(IMPR)=87.130 E(VDW )=1487.150 E(ELEC)=-22066.953 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=20.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.037 grad(E)=0.556 E(BOND)=572.411 E(ANGL)=251.169 | | E(DIHE)=2230.399 E(IMPR)=86.980 E(VDW )=1488.542 E(ELEC)=-22068.979 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=20.465 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.106 grad(E)=0.718 E(BOND)=572.499 E(ANGL)=251.166 | | E(DIHE)=2230.359 E(IMPR)=87.052 E(VDW )=1489.074 E(ELEC)=-22069.744 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=20.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.712 grad(E)=0.968 E(BOND)=572.921 E(ANGL)=251.241 | | E(DIHE)=2230.396 E(IMPR)=87.235 E(VDW )=1490.885 E(ELEC)=-22072.991 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.646 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17413.792 grad(E)=0.699 E(BOND)=572.778 E(ANGL)=251.198 | | E(DIHE)=2230.385 E(IMPR)=87.022 E(VDW )=1490.419 E(ELEC)=-22072.165 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=20.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.700 grad(E)=0.467 E(BOND)=573.136 E(ANGL)=251.172 | | E(DIHE)=2230.477 E(IMPR)=86.937 E(VDW )=1491.690 E(ELEC)=-22074.730 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=20.682 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17414.873 grad(E)=0.625 E(BOND)=573.510 E(ANGL)=251.244 | | E(DIHE)=2230.543 E(IMPR)=87.064 E(VDW )=1492.550 E(ELEC)=-22076.436 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=20.731 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17415.891 grad(E)=0.540 E(BOND)=573.896 E(ANGL)=251.214 | | E(DIHE)=2230.460 E(IMPR)=87.020 E(VDW )=1494.199 E(ELEC)=-22079.397 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=20.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17415.924 grad(E)=0.642 E(BOND)=574.032 E(ANGL)=251.242 | | E(DIHE)=2230.445 E(IMPR)=87.098 E(VDW )=1494.559 E(ELEC)=-22080.032 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=20.788 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17416.678 grad(E)=0.942 E(BOND)=574.093 E(ANGL)=251.365 | | E(DIHE)=2230.341 E(IMPR)=87.278 E(VDW )=1496.589 E(ELEC)=-22083.116 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=20.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17416.743 grad(E)=0.721 E(BOND)=574.023 E(ANGL)=251.304 | | E(DIHE)=2230.362 E(IMPR)=87.108 E(VDW )=1496.137 E(ELEC)=-22082.439 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=20.776 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.382 grad(E)=0.805 E(BOND)=573.869 E(ANGL)=251.454 | | E(DIHE)=2230.395 E(IMPR)=87.108 E(VDW )=1497.759 E(ELEC)=-22084.689 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=20.723 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17417.414 grad(E)=0.647 E(BOND)=573.871 E(ANGL)=251.411 | | E(DIHE)=2230.388 E(IMPR)=87.008 E(VDW )=1497.464 E(ELEC)=-22084.285 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=20.732 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.199 grad(E)=0.465 E(BOND)=573.640 E(ANGL)=251.370 | | E(DIHE)=2230.410 E(IMPR)=87.020 E(VDW )=1498.523 E(ELEC)=-22085.812 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=20.672 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17418.397 grad(E)=0.659 E(BOND)=573.585 E(ANGL)=251.427 | | E(DIHE)=2230.433 E(IMPR)=87.220 E(VDW )=1499.401 E(ELEC)=-22087.054 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=20.623 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17418.752 grad(E)=1.222 E(BOND)=573.480 E(ANGL)=251.433 | | E(DIHE)=2230.466 E(IMPR)=87.960 E(VDW )=1501.353 E(ELEC)=-22089.875 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=20.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17418.997 grad(E)=0.700 E(BOND)=573.465 E(ANGL)=251.395 | | E(DIHE)=2230.452 E(IMPR)=87.393 E(VDW )=1500.585 E(ELEC)=-22088.778 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=20.540 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.757 grad(E)=0.491 E(BOND)=573.356 E(ANGL)=251.389 | | E(DIHE)=2230.477 E(IMPR)=87.372 E(VDW )=1501.714 E(ELEC)=-22090.455 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=20.446 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17419.815 grad(E)=0.619 E(BOND)=573.380 E(ANGL)=251.424 | | E(DIHE)=2230.488 E(IMPR)=87.471 E(VDW )=1502.131 E(ELEC)=-22091.063 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=20.412 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.380 grad(E)=0.691 E(BOND)=573.224 E(ANGL)=251.491 | | E(DIHE)=2230.473 E(IMPR)=87.508 E(VDW )=1503.401 E(ELEC)=-22092.717 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=20.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17420.388 grad(E)=0.616 E(BOND)=573.229 E(ANGL)=251.476 | | E(DIHE)=2230.474 E(IMPR)=87.459 E(VDW )=1503.268 E(ELEC)=-22092.546 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=20.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.102 grad(E)=0.424 E(BOND)=573.207 E(ANGL)=251.650 | | E(DIHE)=2230.426 E(IMPR)=87.228 E(VDW )=1504.442 E(ELEC)=-22094.223 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=20.226 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17421.152 grad(E)=0.529 E(BOND)=573.262 E(ANGL)=251.747 | | E(DIHE)=2230.411 E(IMPR)=87.234 E(VDW )=1504.848 E(ELEC)=-22094.795 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=20.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17421.867 grad(E)=0.460 E(BOND)=573.643 E(ANGL)=251.822 | | E(DIHE)=2230.370 E(IMPR)=87.121 E(VDW )=1506.008 E(ELEC)=-22096.920 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=20.135 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17421.926 grad(E)=0.601 E(BOND)=573.848 E(ANGL)=251.889 | | E(DIHE)=2230.356 E(IMPR)=87.181 E(VDW )=1506.453 E(ELEC)=-22097.724 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=20.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17422.473 grad(E)=0.912 E(BOND)=574.495 E(ANGL)=252.030 | | E(DIHE)=2230.409 E(IMPR)=87.283 E(VDW )=1508.109 E(ELEC)=-22100.806 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=20.074 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17422.525 grad(E)=0.692 E(BOND)=574.317 E(ANGL)=251.978 | | E(DIHE)=2230.396 E(IMPR)=87.143 E(VDW )=1507.731 E(ELEC)=-22100.110 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=20.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.191 grad(E)=0.529 E(BOND)=574.577 E(ANGL)=252.029 | | E(DIHE)=2230.409 E(IMPR)=87.039 E(VDW )=1509.032 E(ELEC)=-22102.253 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=20.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17423.199 grad(E)=0.590 E(BOND)=574.626 E(ANGL)=252.045 | | E(DIHE)=2230.411 E(IMPR)=87.072 E(VDW )=1509.198 E(ELEC)=-22102.523 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=20.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.832 grad(E)=0.475 E(BOND)=574.479 E(ANGL)=251.920 | | E(DIHE)=2230.331 E(IMPR)=87.043 E(VDW )=1510.281 E(ELEC)=-22103.857 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=20.103 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17423.892 grad(E)=0.626 E(BOND)=574.471 E(ANGL)=251.902 | | E(DIHE)=2230.299 E(IMPR)=87.139 E(VDW )=1510.736 E(ELEC)=-22104.411 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=20.113 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.384 grad(E)=0.792 E(BOND)=574.449 E(ANGL)=251.809 | | E(DIHE)=2230.304 E(IMPR)=87.257 E(VDW )=1512.308 E(ELEC)=-22106.576 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=20.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17424.429 grad(E)=0.598 E(BOND)=574.426 E(ANGL)=251.813 | | E(DIHE)=2230.302 E(IMPR)=87.125 E(VDW )=1511.953 E(ELEC)=-22106.092 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=20.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.062 grad(E)=0.421 E(BOND)=574.490 E(ANGL)=251.733 | | E(DIHE)=2230.365 E(IMPR)=87.035 E(VDW )=1513.032 E(ELEC)=-22107.875 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=20.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17425.123 grad(E)=0.543 E(BOND)=574.575 E(ANGL)=251.736 | | E(DIHE)=2230.393 E(IMPR)=87.098 E(VDW )=1513.496 E(ELEC)=-22108.631 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=20.264 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17425.629 grad(E)=0.670 E(BOND)=574.705 E(ANGL)=251.716 | | E(DIHE)=2230.376 E(IMPR)=87.197 E(VDW )=1514.817 E(ELEC)=-22110.763 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=20.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.636 grad(E)=0.594 E(BOND)=574.679 E(ANGL)=251.711 | | E(DIHE)=2230.377 E(IMPR)=87.145 E(VDW )=1514.672 E(ELEC)=-22110.532 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=20.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.248 grad(E)=0.449 E(BOND)=574.666 E(ANGL)=251.658 | | E(DIHE)=2230.387 E(IMPR)=87.037 E(VDW )=1515.844 E(ELEC)=-22112.221 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=20.436 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.271 grad(E)=0.538 E(BOND)=574.694 E(ANGL)=251.665 | | E(DIHE)=2230.390 E(IMPR)=87.076 E(VDW )=1516.124 E(ELEC)=-22112.621 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=20.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.836 grad(E)=0.537 E(BOND)=574.471 E(ANGL)=251.525 | | E(DIHE)=2230.424 E(IMPR)=86.917 E(VDW )=1517.154 E(ELEC)=-22113.794 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=20.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.841 grad(E)=0.587 E(BOND)=574.461 E(ANGL)=251.519 | | E(DIHE)=2230.427 E(IMPR)=86.932 E(VDW )=1517.257 E(ELEC)=-22113.909 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=20.541 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.273 grad(E)=0.704 E(BOND)=574.385 E(ANGL)=251.346 | | E(DIHE)=2230.385 E(IMPR)=86.899 E(VDW )=1518.372 E(ELEC)=-22115.210 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=20.609 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.300 grad(E)=0.556 E(BOND)=574.380 E(ANGL)=251.366 | | E(DIHE)=2230.393 E(IMPR)=86.832 E(VDW )=1518.153 E(ELEC)=-22114.958 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=20.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.812 grad(E)=0.433 E(BOND)=574.414 E(ANGL)=251.288 | | E(DIHE)=2230.335 E(IMPR)=86.758 E(VDW )=1518.918 E(ELEC)=-22116.100 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=20.628 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17427.846 grad(E)=0.547 E(BOND)=574.458 E(ANGL)=251.282 | | E(DIHE)=2230.318 E(IMPR)=86.811 E(VDW )=1519.176 E(ELEC)=-22116.479 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=20.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.272 grad(E)=0.666 E(BOND)=574.545 E(ANGL)=251.476 | | E(DIHE)=2230.340 E(IMPR)=86.686 E(VDW )=1520.227 E(ELEC)=-22118.150 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=20.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.289 grad(E)=0.552 E(BOND)=574.514 E(ANGL)=251.433 | | E(DIHE)=2230.336 E(IMPR)=86.652 E(VDW )=1520.057 E(ELEC)=-22117.882 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=20.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.809 grad(E)=0.385 E(BOND)=574.614 E(ANGL)=251.650 | | E(DIHE)=2230.362 E(IMPR)=86.430 E(VDW )=1520.960 E(ELEC)=-22119.428 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=20.674 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.826 grad(E)=0.453 E(BOND)=574.661 E(ANGL)=251.713 | | E(DIHE)=2230.368 E(IMPR)=86.431 E(VDW )=1521.155 E(ELEC)=-22119.759 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=20.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.328 grad(E)=0.342 E(BOND)=574.690 E(ANGL)=251.576 | | E(DIHE)=2230.296 E(IMPR)=86.481 E(VDW )=1521.812 E(ELEC)=-22120.805 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=20.675 | | 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= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.422 grad(E)=0.482 E(BOND)=574.790 E(ANGL)=251.535 | | E(DIHE)=2230.250 E(IMPR)=86.607 E(VDW )=1522.252 E(ELEC)=-22121.496 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=20.673 | | 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= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-17429.677 grad(E)=0.911 E(BOND)=575.142 E(ANGL)=251.072 | | E(DIHE)=2230.362 E(IMPR)=87.001 E(VDW )=1523.203 E(ELEC)=-22123.097 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=20.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17429.802 grad(E)=0.552 E(BOND)=574.977 E(ANGL)=251.216 | | E(DIHE)=2230.320 E(IMPR)=86.708 E(VDW )=1522.853 E(ELEC)=-22122.516 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=20.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.277 grad(E)=0.368 E(BOND)=575.244 E(ANGL)=250.937 | | E(DIHE)=2230.428 E(IMPR)=86.676 E(VDW )=1523.424 E(ELEC)=-22123.598 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=20.648 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17430.310 grad(E)=0.456 E(BOND)=575.372 E(ANGL)=250.864 | | E(DIHE)=2230.466 E(IMPR)=86.727 E(VDW )=1523.622 E(ELEC)=-22123.967 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=20.642 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.710 grad(E)=0.465 E(BOND)=575.503 E(ANGL)=250.890 | | E(DIHE)=2230.507 E(IMPR)=86.672 E(VDW )=1524.159 E(ELEC)=-22124.993 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=20.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17430.720 grad(E)=0.544 E(BOND)=575.542 E(ANGL)=250.904 | | E(DIHE)=2230.515 E(IMPR)=86.700 E(VDW )=1524.259 E(ELEC)=-22125.182 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=20.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.145 grad(E)=0.466 E(BOND)=575.724 E(ANGL)=251.070 | | E(DIHE)=2230.470 E(IMPR)=86.585 E(VDW )=1524.868 E(ELEC)=-22126.364 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=20.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17431.145 grad(E)=0.484 E(BOND)=575.734 E(ANGL)=251.078 | | E(DIHE)=2230.469 E(IMPR)=86.590 E(VDW )=1524.892 E(ELEC)=-22126.410 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=20.555 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.549 grad(E)=0.462 E(BOND)=575.765 E(ANGL)=251.046 | | E(DIHE)=2230.378 E(IMPR)=86.574 E(VDW )=1525.367 E(ELEC)=-22127.164 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=20.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17431.567 grad(E)=0.567 E(BOND)=575.791 E(ANGL)=251.050 | | E(DIHE)=2230.356 E(IMPR)=86.623 E(VDW )=1525.491 E(ELEC)=-22127.359 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=20.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.002 grad(E)=0.434 E(BOND)=575.791 E(ANGL)=251.013 | | E(DIHE)=2230.303 E(IMPR)=86.569 E(VDW )=1526.002 E(ELEC)=-22128.120 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=20.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.002 grad(E)=0.447 E(BOND)=575.794 E(ANGL)=251.014 | | E(DIHE)=2230.301 E(IMPR)=86.575 E(VDW )=1526.019 E(ELEC)=-22128.145 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=20.429 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.408 grad(E)=0.316 E(BOND)=575.637 E(ANGL)=251.022 | | E(DIHE)=2230.315 E(IMPR)=86.541 E(VDW )=1526.283 E(ELEC)=-22128.561 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=20.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.543 grad(E)=0.446 E(BOND)=575.569 E(ANGL)=251.084 | | E(DIHE)=2230.333 E(IMPR)=86.617 E(VDW )=1526.553 E(ELEC)=-22128.971 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=20.356 | | 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= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-17432.983 grad(E)=0.604 E(BOND)=575.587 E(ANGL)=251.191 | | E(DIHE)=2230.189 E(IMPR)=86.974 E(VDW )=1526.907 E(ELEC)=-22129.995 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=20.293 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17432.998 grad(E)=0.508 E(BOND)=575.564 E(ANGL)=251.161 | | E(DIHE)=2230.210 E(IMPR)=86.875 E(VDW )=1526.851 E(ELEC)=-22129.840 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=20.303 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.285 grad(E)=0.710 E(BOND)=575.662 E(ANGL)=251.355 | | E(DIHE)=2230.115 E(IMPR)=87.069 E(VDW )=1527.006 E(ELEC)=-22130.646 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=20.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17433.330 grad(E)=0.500 E(BOND)=575.615 E(ANGL)=251.289 | | E(DIHE)=2230.140 E(IMPR)=86.933 E(VDW )=1526.963 E(ELEC)=-22130.430 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=20.265 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.735 grad(E)=0.348 E(BOND)=575.588 E(ANGL)=251.367 | | E(DIHE)=2230.174 E(IMPR)=86.761 E(VDW )=1526.968 E(ELEC)=-22130.754 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=20.231 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17433.765 grad(E)=0.436 E(BOND)=575.609 E(ANGL)=251.414 | | E(DIHE)=2230.186 E(IMPR)=86.758 E(VDW )=1526.972 E(ELEC)=-22130.868 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=20.218 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.095 grad(E)=0.496 E(BOND)=575.485 E(ANGL)=251.301 | | E(DIHE)=2230.291 E(IMPR)=86.694 E(VDW )=1526.964 E(ELEC)=-22130.961 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=20.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.095 grad(E)=0.493 E(BOND)=575.485 E(ANGL)=251.301 | | E(DIHE)=2230.290 E(IMPR)=86.694 E(VDW )=1526.964 E(ELEC)=-22130.960 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=20.197 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.455 grad(E)=0.393 E(BOND)=575.478 E(ANGL)=251.151 | | E(DIHE)=2230.415 E(IMPR)=86.624 E(VDW )=1526.944 E(ELEC)=-22131.163 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=20.187 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.458 grad(E)=0.429 E(BOND)=575.486 E(ANGL)=251.141 | | E(DIHE)=2230.428 E(IMPR)=86.636 E(VDW )=1526.943 E(ELEC)=-22131.184 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=20.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.804 grad(E)=0.375 E(BOND)=575.651 E(ANGL)=251.129 | | E(DIHE)=2230.538 E(IMPR)=86.564 E(VDW )=1526.880 E(ELEC)=-22131.666 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=20.193 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17434.831 grad(E)=0.486 E(BOND)=575.733 E(ANGL)=251.140 | | E(DIHE)=2230.579 E(IMPR)=86.596 E(VDW )=1526.859 E(ELEC)=-22131.841 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=20.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.212 grad(E)=0.422 E(BOND)=576.057 E(ANGL)=251.339 | | E(DIHE)=2230.589 E(IMPR)=86.505 E(VDW )=1526.730 E(ELEC)=-22132.587 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=20.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17435.213 grad(E)=0.433 E(BOND)=576.067 E(ANGL)=251.345 | | E(DIHE)=2230.589 E(IMPR)=86.508 E(VDW )=1526.727 E(ELEC)=-22132.606 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=20.222 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.589 grad(E)=0.345 E(BOND)=576.074 E(ANGL)=251.387 | | E(DIHE)=2230.613 E(IMPR)=86.476 E(VDW )=1526.590 E(ELEC)=-22132.926 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=20.261 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17435.613 grad(E)=0.434 E(BOND)=576.103 E(ANGL)=251.416 | | E(DIHE)=2230.622 E(IMPR)=86.516 E(VDW )=1526.548 E(ELEC)=-22133.027 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=20.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17435.896 grad(E)=0.621 E(BOND)=575.805 E(ANGL)=251.199 | | E(DIHE)=2230.724 E(IMPR)=86.653 E(VDW )=1526.313 E(ELEC)=-22132.848 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=20.338 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17435.921 grad(E)=0.476 E(BOND)=575.851 E(ANGL)=251.234 | | E(DIHE)=2230.701 E(IMPR)=86.570 E(VDW )=1526.363 E(ELEC)=-22132.888 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=20.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.232 grad(E)=0.427 E(BOND)=575.631 E(ANGL)=251.033 | | E(DIHE)=2230.739 E(IMPR)=86.646 E(VDW )=1526.159 E(ELEC)=-22132.734 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=20.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17436.232 grad(E)=0.431 E(BOND)=575.629 E(ANGL)=251.031 | | E(DIHE)=2230.739 E(IMPR)=86.649 E(VDW )=1526.157 E(ELEC)=-22132.732 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=20.380 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.569 grad(E)=0.347 E(BOND)=575.543 E(ANGL)=251.006 | | E(DIHE)=2230.691 E(IMPR)=86.586 E(VDW )=1525.993 E(ELEC)=-22132.740 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=20.426 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17436.612 grad(E)=0.473 E(BOND)=575.536 E(ANGL)=251.015 | | E(DIHE)=2230.667 E(IMPR)=86.618 E(VDW )=1525.914 E(ELEC)=-22132.743 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=20.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.855 grad(E)=0.580 E(BOND)=575.493 E(ANGL)=251.172 | | E(DIHE)=2230.544 E(IMPR)=86.689 E(VDW )=1525.562 E(ELEC)=-22132.777 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=20.510 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.891 grad(E)=0.411 E(BOND)=575.487 E(ANGL)=251.118 | | E(DIHE)=2230.576 E(IMPR)=86.604 E(VDW )=1525.653 E(ELEC)=-22132.769 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=20.494 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.209 grad(E)=0.272 E(BOND)=575.385 E(ANGL)=251.127 | | E(DIHE)=2230.515 E(IMPR)=86.653 E(VDW )=1525.455 E(ELEC)=-22132.814 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=20.521 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.297 grad(E)=0.363 E(BOND)=575.363 E(ANGL)=251.176 | | E(DIHE)=2230.463 E(IMPR)=86.767 E(VDW )=1525.287 E(ELEC)=-22132.852 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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 | ------------------------------------------------------------------------------- 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. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.147 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.257 E(NOE)= 3.293 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.507 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.207 E(NOE)= 2.149 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.434 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.204 E(NOE)= 2.087 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 3 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 3 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.667 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 18 ========== set-i-atoms 14 ILE HB set-j-atoms 17 LYS HN R= 4.356 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.156 E(NOE)= 1.220 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.147 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.257 E(NOE)= 3.293 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.507 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.207 E(NOE)= 2.149 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.434 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.204 E(NOE)= 2.087 ========== spectrum 1 restraint 681 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.093 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.143 E(NOE)= 1.024 ========== spectrum 1 restraint 717 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.352 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 887 ========== set-i-atoms 28 PHE HA set-j-atoms 31 TYR HE1 31 TYR HE2 R= 5.940 NOE= 0.00 (- 0.00/+ 5.83) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.459 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 1178 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.030 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.140 E(NOE)= 0.982 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 10 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 10 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.177719E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 ======================================== 33 PRO C 34 ALA N 34 ALA CA 34 ALA C Dihedral= -154.502 Energy= 0.009 C= 1.000 Equil= -123.000 Delta= 5.502 Range= 26.000 Exponent= 2 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 1 RMS deviation= 0.824 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.823887 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.406 1.458 -0.052 0.680 250.000 ( 33 C | 34 N ) 1.270 1.329 -0.059 0.884 250.000 ( 56 C | 57 N ) 1.226 1.329 -0.103 2.632 250.000 ( 58 C | 59 N ) 1.276 1.329 -0.053 0.703 250.000 ( 89 C | 90 N ) 1.275 1.329 -0.054 0.734 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189790E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 21 CB | 21 OG | 21 HG ) 103.908 109.497 -5.589 0.476 50.000 ( 23 CA | 23 CB | 23 CG ) 119.593 114.059 5.534 2.332 250.000 ( 35 N | 35 CA | 35 C ) 105.956 111.908 -5.952 2.698 250.000 ( 35 C | 36 N | 36 HN ) 125.154 119.249 5.905 0.531 50.000 ( 40 HN | 40 N | 40 CA ) 114.080 119.237 -5.156 0.405 50.000 ( 40 N | 40 CA | 40 C ) 104.522 111.140 -6.618 3.335 250.000 ( 39 C | 40 N | 40 CA ) 126.955 121.654 5.301 2.140 250.000 ( 56 N | 56 CA | 56 C ) 103.853 111.140 -7.287 4.043 250.000 ( 56 CA | 56 CB | 56 HB2 ) 99.878 109.283 -9.406 1.347 50.000 ( 56 CA | 56 CB | 56 CG ) 120.201 114.059 6.142 2.873 250.000 ( 57 HN | 57 N | 57 CA ) 126.848 119.237 7.612 0.882 50.000 ( 56 C | 57 N | 57 HN ) 111.550 119.249 -7.699 0.903 50.000 ( 66 N | 66 CA | 66 C ) 107.153 112.500 -5.347 2.177 250.000 ( 68 N | 68 CA | 68 CB ) 105.341 110.476 -5.136 2.009 250.000 ( 68 CA | 68 CB | 68 CG ) 119.061 114.059 5.002 1.906 250.000 ( 71 N | 71 CA | 71 HA ) 102.929 108.051 -5.122 0.400 50.000 ( 71 CB | 71 CA | 71 C ) 114.385 109.075 5.309 2.147 250.000 ( 86 N | 86 CA | 86 C ) 105.839 111.140 -5.300 2.140 250.000 ( 89 HN | 89 N | 89 CA ) 114.002 119.237 -5.235 0.417 50.000 ( 89 N | 89 CA | 89 C ) 105.330 111.140 -5.809 2.570 250.000 ( 100 N | 100 CA | 100 C ) 106.009 111.140 -5.131 2.005 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.113 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11291 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -174.867 180.000 -5.133 0.803 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 169.085 180.000 10.915 3.629 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 170.531 180.000 9.469 2.731 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -173.480 180.000 -6.520 1.295 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.114 180.000 -5.886 1.055 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.695 180.000 6.305 1.211 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.553 180.000 -6.447 1.266 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 165.045 180.000 14.955 6.812 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.963 180.000 5.037 0.773 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.188 180.000 -6.812 1.413 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 171.196 180.000 8.804 2.361 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.046 180.000 -5.954 1.080 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.049 180.000 -5.951 1.079 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 172.787 180.000 7.213 1.585 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -171.880 180.000 -8.120 2.008 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -172.210 180.000 -7.790 1.848 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -169.283 180.000 -10.717 3.498 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 171.050 180.000 8.950 2.440 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -169.711 180.000 -10.289 3.225 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 169.919 180.000 10.081 3.096 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.725 180.000 -5.275 0.847 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -174.067 180.000 -5.933 1.072 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -172.735 180.000 -7.265 1.608 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.577 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.57718 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3183 atoms have been selected out of 4860 SELRPN: 3183 atoms have been selected out of 4860 SELRPN: 3183 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4860 SELRPN: 1677 atoms have been selected out of 4860 SELRPN: 1677 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9549 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17657.185 grad(E)=2.870 E(BOND)=575.363 E(ANGL)=114.546 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1525.287 E(ELEC)=-22132.852 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 2 ------ stepsize= 0.4191 ----------------------- | Etotal =8276.256 grad(E)=127.780 E(BOND)=8868.527 E(ANGL)=16650.762 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=2181.709 E(ELEC)=-21685.213 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-17657.281 grad(E)=2.874 E(BOND)=574.905 E(ANGL)=114.192 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1525.194 E(ELEC)=-22132.044 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17657.441 grad(E)=2.871 E(BOND)=575.154 E(ANGL)=114.293 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1525.080 E(ELEC)=-22132.440 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-17657.571 grad(E)=2.876 E(BOND)=575.782 E(ANGL)=114.556 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1524.863 E(ELEC)=-22133.244 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-17658.019 grad(E)=2.872 E(BOND)=575.866 E(ANGL)=114.596 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1524.373 E(ELEC)=-22133.326 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-17658.208 grad(E)=2.879 E(BOND)=576.193 E(ANGL)=114.686 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1523.853 E(ELEC)=-22133.412 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 8 ------ stepsize= 0.0013 ----------------------- | Etotal =-17658.197 grad(E)=2.936 E(BOND)=574.344 E(ANGL)=113.878 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1522.846 E(ELEC)=-22129.736 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-17658.524 grad(E)=2.881 E(BOND)=575.170 E(ANGL)=114.101 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1523.325 E(ELEC)=-22131.592 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17658.780 grad(E)=2.871 E(BOND)=575.482 E(ANGL)=114.541 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1522.807 E(ELEC)=-22132.081 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-17658.789 grad(E)=2.869 E(BOND)=575.403 E(ANGL)=114.454 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1522.885 E(ELEC)=-22132.004 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17658.865 grad(E)=2.869 E(BOND)=575.321 E(ANGL)=114.462 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1522.704 E(ELEC)=-22131.825 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 13 ------ stepsize= 0.0041 ----------------------- | Etotal =-17659.338 grad(E)=2.876 E(BOND)=574.687 E(ANGL)=114.585 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1521.114 E(ELEC)=-22130.195 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 14 ------ stepsize= 0.0031 ----------------------- | Etotal =-17659.446 grad(E)=2.891 E(BOND)=574.330 E(ANGL)=114.741 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1519.959 E(ELEC)=-22128.948 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-17659.549 grad(E)=2.908 E(BOND)=574.017 E(ANGL)=114.714 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1517.059 E(ELEC)=-22125.812 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-17659.802 grad(E)=2.874 E(BOND)=574.087 E(ANGL)=114.542 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1518.354 E(ELEC)=-22127.257 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17659.951 grad(E)=2.869 E(BOND)=574.350 E(ANGL)=114.447 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1517.878 E(ELEC)=-22127.097 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17659.979 grad(E)=2.869 E(BOND)=574.580 E(ANGL)=114.392 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1517.568 E(ELEC)=-22126.991 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-17660.072 grad(E)=2.869 E(BOND)=575.171 E(ANGL)=114.462 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1517.308 E(ELEC)=-22127.484 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 20 ------ stepsize= 0.0023 ----------------------- | Etotal =-17660.233 grad(E)=2.881 E(BOND)=577.574 E(ANGL)=114.821 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1516.305 E(ELEC)=-22129.405 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17660.525 grad(E)=2.874 E(BOND)=578.394 E(ANGL)=114.131 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1515.058 E(ELEC)=-22128.579 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-17660.532 grad(E)=2.876 E(BOND)=578.557 E(ANGL)=114.031 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1514.840 E(ELEC)=-22128.432 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17660.846 grad(E)=2.872 E(BOND)=577.420 E(ANGL)=113.964 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1513.786 E(ELEC)=-22126.489 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 24 ------ stepsize= 0.0009 ----------------------- | Etotal =-17661.053 grad(E)=2.876 E(BOND)=575.698 E(ANGL)=113.905 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1512.045 E(ELEC)=-22123.173 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 25 ------ stepsize= 0.0014 ----------------------- | Etotal =-17660.812 grad(E)=2.903 E(BOND)=574.271 E(ANGL)=116.050 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1509.627 E(ELEC)=-22121.231 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17661.250 grad(E)=2.870 E(BOND)=574.935 E(ANGL)=114.684 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1511.058 E(ELEC)=-22122.399 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-17661.309 grad(E)=2.871 E(BOND)=573.732 E(ANGL)=114.140 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1510.715 E(ELEC)=-22120.368 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17661.310 grad(E)=2.871 E(BOND)=573.811 E(ANGL)=114.173 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1510.737 E(ELEC)=-22120.503 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-17661.422 grad(E)=2.870 E(BOND)=573.625 E(ANGL)=114.194 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1510.453 E(ELEC)=-22120.167 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 30 ------ stepsize= 0.0032 ----------------------- | Etotal =-17661.878 grad(E)=2.878 E(BOND)=572.348 E(ANGL)=114.431 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1508.110 E(ELEC)=-22117.240 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 31 ------ stepsize= 0.0012 ----------------------- | Etotal =-17662.058 grad(E)=2.883 E(BOND)=574.834 E(ANGL)=115.263 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1505.772 E(ELEC)=-22118.400 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 32 ------ stepsize= -0.0005 ----------------------- | Etotal =-17662.216 grad(E)=2.871 E(BOND)=573.665 E(ANGL)=114.891 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1506.696 E(ELEC)=-22117.940 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-17662.189 grad(E)=2.884 E(BOND)=573.392 E(ANGL)=113.544 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1506.184 E(ELEC)=-22115.781 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-17662.267 grad(E)=2.870 E(BOND)=573.529 E(ANGL)=114.238 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1506.465 E(ELEC)=-22116.972 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17662.324 grad(E)=2.869 E(BOND)=574.144 E(ANGL)=114.176 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1506.315 E(ELEC)=-22117.431 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 36 ------ stepsize= 0.0030 ----------------------- | Etotal =-17662.656 grad(E)=2.871 E(BOND)=579.809 E(ANGL)=113.642 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1504.979 E(ELEC)=-22121.557 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 37 ------ stepsize= 0.0016 ----------------------- | Etotal =-17662.702 grad(E)=2.875 E(BOND)=582.911 E(ANGL)=113.374 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1504.281 E(ELEC)=-22123.740 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-17663.005 grad(E)=2.897 E(BOND)=582.259 E(ANGL)=115.296 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1501.893 E(ELEC)=-22122.926 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-17663.036 grad(E)=2.884 E(BOND)=582.372 E(ANGL)=114.802 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1502.438 E(ELEC)=-22123.119 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17663.365 grad(E)=2.872 E(BOND)=575.567 E(ANGL)=114.137 | | E(DIHE)=2230.463 E(IMPR)=3.508 E(VDW )=1500.424 E(ELEC)=-22113.966 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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 | ------------------------------------------------------------------------------- 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 4860 X-PLOR> vector do (refx=x) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 660333 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 =-19447.735 grad(E)=2.543 E(BOND)=575.567 E(ANGL)=114.137 | | E(DIHE)=446.093 E(IMPR)=3.508 E(VDW )=1500.424 E(ELEC)=-22113.966 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=20.545 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19456.912 grad(E)=2.163 E(BOND)=570.995 E(ANGL)=115.241 | | E(DIHE)=446.182 E(IMPR)=3.625 E(VDW )=1498.891 E(ELEC)=-22117.123 | | E(HARM)=0.010 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=20.427 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19478.297 grad(E)=2.453 E(BOND)=562.675 E(ANGL)=127.040 | | E(DIHE)=446.736 E(IMPR)=4.406 E(VDW )=1491.526 E(ELEC)=-22133.128 | | E(HARM)=0.374 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=19.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19503.645 grad(E)=2.230 E(BOND)=552.658 E(ANGL)=144.090 | | E(DIHE)=447.100 E(IMPR)=6.329 E(VDW )=1483.174 E(ELEC)=-22158.336 | | E(HARM)=1.572 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=17.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19503.999 grad(E)=1.962 E(BOND)=551.478 E(ANGL)=141.765 | | E(DIHE)=447.052 E(IMPR)=6.084 E(VDW )=1483.977 E(ELEC)=-22155.689 | | E(HARM)=1.398 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=17.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19527.138 grad(E)=1.593 E(BOND)=548.702 E(ANGL)=146.984 | | E(DIHE)=447.562 E(IMPR)=8.068 E(VDW )=1474.153 E(ELEC)=-22172.341 | | E(HARM)=2.592 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=15.317 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-19532.750 grad(E)=2.362 E(BOND)=553.858 E(ANGL)=154.219 | | E(DIHE)=448.059 E(IMPR)=10.068 E(VDW )=1467.202 E(ELEC)=-22185.527 | | E(HARM)=3.981 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=13.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19547.893 grad(E)=2.592 E(BOND)=560.314 E(ANGL)=166.827 | | E(DIHE)=448.920 E(IMPR)=16.312 E(VDW )=1451.761 E(ELEC)=-22215.696 | | E(HARM)=8.508 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=12.100 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19552.466 grad(E)=1.627 E(BOND)=551.831 E(ANGL)=161.245 | | E(DIHE)=448.603 E(IMPR)=14.053 E(VDW )=1456.326 E(ELEC)=-22205.966 | | E(HARM)=6.793 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=12.623 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19565.484 grad(E)=1.255 E(BOND)=551.236 E(ANGL)=158.976 | | E(DIHE)=448.688 E(IMPR)=15.904 E(VDW )=1452.230 E(ELEC)=-22214.762 | | E(HARM)=8.089 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=12.156 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19568.171 grad(E)=1.765 E(BOND)=554.974 E(ANGL)=158.874 | | E(DIHE)=448.767 E(IMPR)=17.337 E(VDW )=1449.550 E(ELEC)=-22220.997 | | E(HARM)=9.170 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=11.869 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19578.648 grad(E)=1.937 E(BOND)=557.562 E(ANGL)=159.259 | | E(DIHE)=449.281 E(IMPR)=21.014 E(VDW )=1445.727 E(ELEC)=-22236.960 | | E(HARM)=12.095 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=11.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19579.959 grad(E)=1.392 E(BOND)=554.255 E(ANGL)=158.240 | | E(DIHE)=449.144 E(IMPR)=20.034 E(VDW )=1446.580 E(ELEC)=-22232.950 | | E(HARM)=11.275 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=11.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19590.297 grad(E)=1.100 E(BOND)=551.170 E(ANGL)=158.419 | | E(DIHE)=449.279 E(IMPR)=21.526 E(VDW )=1446.228 E(ELEC)=-22242.694 | | E(HARM)=12.785 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=11.267 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19592.231 grad(E)=1.554 E(BOND)=552.157 E(ANGL)=159.560 | | E(DIHE)=449.381 E(IMPR)=22.569 E(VDW )=1446.159 E(ELEC)=-22249.078 | | E(HARM)=13.909 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=11.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19601.176 grad(E)=1.596 E(BOND)=548.284 E(ANGL)=161.713 | | E(DIHE)=449.730 E(IMPR)=25.065 E(VDW )=1447.447 E(ELEC)=-22263.987 | | E(HARM)=17.192 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=11.346 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19601.847 grad(E)=1.217 E(BOND)=547.265 E(ANGL)=160.784 | | E(DIHE)=449.650 E(IMPR)=24.515 E(VDW )=1447.104 E(ELEC)=-22260.865 | | E(HARM)=16.438 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=11.309 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19610.443 grad(E)=0.922 E(BOND)=545.079 E(ANGL)=160.657 | | E(DIHE)=449.841 E(IMPR)=25.618 E(VDW )=1447.181 E(ELEC)=-22269.948 | | E(HARM)=18.273 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=11.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-19612.717 grad(E)=1.346 E(BOND)=546.250 E(ANGL)=161.756 | | E(DIHE)=450.021 E(IMPR)=26.619 E(VDW )=1447.412 E(ELEC)=-22277.603 | | E(HARM)=20.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=11.120 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19618.241 grad(E)=1.879 E(BOND)=550.312 E(ANGL)=166.069 | | E(DIHE)=450.530 E(IMPR)=28.834 E(VDW )=1445.156 E(ELEC)=-22296.228 | | E(HARM)=24.371 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=10.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0003 ----------------------- | Etotal =-19619.966 grad(E)=1.192 E(BOND)=546.492 E(ANGL)=163.987 | | E(DIHE)=450.351 E(IMPR)=28.067 E(VDW )=1445.813 E(ELEC)=-22290.090 | | E(HARM)=22.831 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=10.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19627.827 grad(E)=0.893 E(BOND)=544.623 E(ANGL)=165.902 | | E(DIHE)=450.469 E(IMPR)=29.049 E(VDW )=1442.878 E(ELEC)=-22298.263 | | E(HARM)=25.246 E(CDIH)=1.648 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-19629.106 grad(E)=1.235 E(BOND)=545.587 E(ANGL)=167.936 | | E(DIHE)=450.550 E(IMPR)=29.687 E(VDW )=1441.230 E(ELEC)=-22303.188 | | E(HARM)=26.839 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=10.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19635.591 grad(E)=1.447 E(BOND)=546.713 E(ANGL)=172.204 | | E(DIHE)=450.950 E(IMPR)=31.164 E(VDW )=1436.103 E(ELEC)=-22315.896 | | E(HARM)=31.167 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=10.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-19636.195 grad(E)=1.091 E(BOND)=545.084 E(ANGL)=170.806 | | E(DIHE)=450.854 E(IMPR)=30.806 E(VDW )=1437.201 E(ELEC)=-22313.025 | | E(HARM)=30.121 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=10.428 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19642.179 grad(E)=0.987 E(BOND)=543.674 E(ANGL)=172.970 | | E(DIHE)=451.226 E(IMPR)=31.785 E(VDW )=1434.096 E(ELEC)=-22320.480 | | E(HARM)=32.892 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=10.308 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-19642.216 grad(E)=1.065 E(BOND)=543.860 E(ANGL)=173.258 | | E(DIHE)=451.259 E(IMPR)=31.873 E(VDW )=1433.847 E(ELEC)=-22321.108 | | E(HARM)=33.140 E(CDIH)=1.355 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19647.383 grad(E)=0.955 E(BOND)=541.652 E(ANGL)=177.927 | | E(DIHE)=451.597 E(IMPR)=33.105 E(VDW )=1432.099 E(ELEC)=-22331.714 | | E(HARM)=36.320 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=10.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-19647.429 grad(E)=0.868 E(BOND)=541.516 E(ANGL)=177.418 | | E(DIHE)=451.566 E(IMPR)=32.994 E(VDW )=1432.237 E(ELEC)=-22330.805 | | E(HARM)=36.033 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=10.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19651.343 grad(E)=0.828 E(BOND)=541.449 E(ANGL)=179.156 | | E(DIHE)=451.918 E(IMPR)=33.650 E(VDW )=1431.821 E(ELEC)=-22338.653 | | E(HARM)=37.873 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=9.929 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19651.405 grad(E)=0.933 E(BOND)=541.763 E(ANGL)=179.508 | | E(DIHE)=451.970 E(IMPR)=33.748 E(VDW )=1431.772 E(ELEC)=-22339.768 | | E(HARM)=38.148 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=9.903 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19655.654 grad(E)=0.741 E(BOND)=541.949 E(ANGL)=180.413 | | E(DIHE)=452.124 E(IMPR)=34.363 E(VDW )=1431.771 E(ELEC)=-22347.724 | | E(HARM)=40.180 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=9.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19655.673 grad(E)=0.791 E(BOND)=542.132 E(ANGL)=180.543 | | E(DIHE)=452.136 E(IMPR)=34.409 E(VDW )=1431.778 E(ELEC)=-22348.279 | | E(HARM)=40.331 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=9.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19659.200 grad(E)=0.769 E(BOND)=542.149 E(ANGL)=180.808 | | E(DIHE)=452.233 E(IMPR)=34.884 E(VDW )=1431.990 E(ELEC)=-22354.011 | | E(HARM)=41.820 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=9.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19659.300 grad(E)=0.906 E(BOND)=542.558 E(ANGL)=180.985 | | E(DIHE)=452.254 E(IMPR)=34.985 E(VDW )=1432.047 E(ELEC)=-22355.151 | | E(HARM)=42.133 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=9.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19663.212 grad(E)=0.706 E(BOND)=542.160 E(ANGL)=181.782 | | E(DIHE)=452.333 E(IMPR)=35.668 E(VDW )=1432.353 E(ELEC)=-22362.074 | | E(HARM)=44.059 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=9.201 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-19663.234 grad(E)=0.759 E(BOND)=542.312 E(ANGL)=181.917 | | E(DIHE)=452.340 E(IMPR)=35.728 E(VDW )=1432.388 E(ELEC)=-22362.637 | | E(HARM)=44.226 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=9.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19666.197 grad(E)=0.751 E(BOND)=540.978 E(ANGL)=182.294 | | E(DIHE)=452.381 E(IMPR)=36.368 E(VDW )=1432.803 E(ELEC)=-22367.252 | | E(HARM)=45.696 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=9.143 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19666.216 grad(E)=0.812 E(BOND)=541.015 E(ANGL)=182.376 | | E(DIHE)=452.386 E(IMPR)=36.425 E(VDW )=1432.844 E(ELEC)=-22367.648 | | E(HARM)=45.828 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=9.140 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19669.427 grad(E)=0.642 E(BOND)=540.500 E(ANGL)=182.918 | | E(DIHE)=452.501 E(IMPR)=37.167 E(VDW )=1432.717 E(ELEC)=-22373.066 | | E(HARM)=47.328 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=9.052 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19716.755 grad(E)=0.690 E(BOND)=540.500 E(ANGL)=182.918 | | E(DIHE)=452.501 E(IMPR)=37.167 E(VDW )=1432.717 E(ELEC)=-22373.066 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=9.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-19712.646 grad(E)=2.271 E(BOND)=547.226 E(ANGL)=184.986 | | E(DIHE)=452.499 E(IMPR)=38.031 E(VDW )=1430.991 E(ELEC)=-22377.921 | | E(HARM)=0.105 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=9.301 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19718.539 grad(E)=0.667 E(BOND)=540.458 E(ANGL)=183.147 | | E(DIHE)=452.495 E(IMPR)=37.466 E(VDW )=1432.084 E(ELEC)=-22374.787 | | E(HARM)=0.013 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=9.132 | | 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= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-19720.571 grad(E)=0.499 E(BOND)=540.901 E(ANGL)=183.458 | | E(DIHE)=452.621 E(IMPR)=38.047 E(VDW )=1431.236 E(ELEC)=-22377.405 | | E(HARM)=0.062 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=9.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-19720.683 grad(E)=0.599 E(BOND)=541.283 E(ANGL)=183.679 | | E(DIHE)=452.659 E(IMPR)=38.219 E(VDW )=1430.999 E(ELEC)=-22378.162 | | E(HARM)=0.085 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=9.154 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19723.115 grad(E)=0.562 E(BOND)=540.908 E(ANGL)=185.086 | | E(DIHE)=452.789 E(IMPR)=39.072 E(VDW )=1429.795 E(ELEC)=-22381.610 | | E(HARM)=0.204 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=9.211 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19723.525 grad(E)=0.828 E(BOND)=541.265 E(ANGL)=186.222 | | E(DIHE)=452.872 E(IMPR)=39.607 E(VDW )=1429.099 E(ELEC)=-22383.710 | | E(HARM)=0.313 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=9.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19726.725 grad(E)=0.641 E(BOND)=540.907 E(ANGL)=190.168 | | E(DIHE)=453.214 E(IMPR)=41.227 E(VDW )=1427.061 E(ELEC)=-22390.921 | | E(HARM)=0.750 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=9.413 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19726.782 grad(E)=0.726 E(BOND)=541.094 E(ANGL)=190.868 | | E(DIHE)=453.268 E(IMPR)=41.480 E(VDW )=1426.771 E(ELEC)=-22392.014 | | E(HARM)=0.837 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=9.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-19729.621 grad(E)=0.660 E(BOND)=541.305 E(ANGL)=193.651 | | E(DIHE)=453.495 E(IMPR)=42.921 E(VDW )=1425.381 E(ELEC)=-22398.720 | | E(HARM)=1.434 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=9.564 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19729.686 grad(E)=0.756 E(BOND)=541.603 E(ANGL)=194.216 | | E(DIHE)=453.536 E(IMPR)=43.177 E(VDW )=1425.157 E(ELEC)=-22399.881 | | E(HARM)=1.558 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=9.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19732.396 grad(E)=0.730 E(BOND)=541.372 E(ANGL)=196.422 | | E(DIHE)=453.884 E(IMPR)=44.812 E(VDW )=1424.084 E(ELEC)=-22406.315 | | E(HARM)=2.522 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=9.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19732.409 grad(E)=0.682 E(BOND)=541.265 E(ANGL)=196.241 | | E(DIHE)=453.861 E(IMPR)=44.703 E(VDW )=1424.148 E(ELEC)=-22405.897 | | E(HARM)=2.450 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=9.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19735.165 grad(E)=0.592 E(BOND)=541.612 E(ANGL)=197.435 | | E(DIHE)=454.028 E(IMPR)=45.872 E(VDW )=1423.912 E(ELEC)=-22412.068 | | E(HARM)=3.328 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=9.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-19735.344 grad(E)=0.750 E(BOND)=542.175 E(ANGL)=197.992 | | E(DIHE)=454.085 E(IMPR)=46.263 E(VDW )=1423.858 E(ELEC)=-22414.090 | | E(HARM)=3.655 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19738.074 grad(E)=0.727 E(BOND)=542.118 E(ANGL)=199.597 | | E(DIHE)=454.377 E(IMPR)=47.629 E(VDW )=1424.200 E(ELEC)=-22421.985 | | E(HARM)=5.109 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=9.436 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-19738.086 grad(E)=0.681 E(BOND)=542.008 E(ANGL)=199.457 | | E(DIHE)=454.358 E(IMPR)=47.542 E(VDW )=1424.173 E(ELEC)=-22421.493 | | E(HARM)=5.009 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=9.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-19740.868 grad(E)=0.633 E(BOND)=541.171 E(ANGL)=200.406 | | E(DIHE)=454.531 E(IMPR)=48.357 E(VDW )=1424.626 E(ELEC)=-22426.791 | | E(HARM)=6.273 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=9.373 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19741.030 grad(E)=0.794 E(BOND)=541.336 E(ANGL)=200.850 | | E(DIHE)=454.586 E(IMPR)=48.614 E(VDW )=1424.784 E(ELEC)=-22428.413 | | E(HARM)=6.699 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=9.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-19744.165 grad(E)=0.691 E(BOND)=541.155 E(ANGL)=201.860 | | E(DIHE)=454.832 E(IMPR)=49.456 E(VDW )=1425.251 E(ELEC)=-22435.827 | | E(HARM)=8.572 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=9.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-19744.176 grad(E)=0.733 E(BOND)=541.259 E(ANGL)=201.966 | | E(DIHE)=454.848 E(IMPR)=49.512 E(VDW )=1425.286 E(ELEC)=-22436.301 | | E(HARM)=8.703 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=9.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19747.141 grad(E)=0.691 E(BOND)=540.694 E(ANGL)=202.867 | | E(DIHE)=455.083 E(IMPR)=50.090 E(VDW )=1424.770 E(ELEC)=-22441.729 | | E(HARM)=10.612 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=9.271 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-19747.179 grad(E)=0.772 E(BOND)=540.836 E(ANGL)=203.054 | | E(DIHE)=455.114 E(IMPR)=50.168 E(VDW )=1424.714 E(ELEC)=-22442.419 | | E(HARM)=10.874 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=9.271 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19750.154 grad(E)=0.680 E(BOND)=541.536 E(ANGL)=204.513 | | E(DIHE)=455.262 E(IMPR)=50.763 E(VDW )=1423.228 E(ELEC)=-22449.172 | | E(HARM)=13.256 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=9.211 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19750.154 grad(E)=0.672 E(BOND)=541.507 E(ANGL)=204.490 | | E(DIHE)=455.261 E(IMPR)=50.755 E(VDW )=1423.243 E(ELEC)=-22449.097 | | E(HARM)=13.227 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=9.211 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19752.363 grad(E)=0.660 E(BOND)=542.446 E(ANGL)=205.198 | | E(DIHE)=455.518 E(IMPR)=51.075 E(VDW )=1421.428 E(ELEC)=-22453.378 | | E(HARM)=15.082 E(CDIH)=1.137 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19752.364 grad(E)=0.645 E(BOND)=542.394 E(ANGL)=205.172 | | E(DIHE)=455.512 E(IMPR)=51.067 E(VDW )=1421.467 E(ELEC)=-22453.281 | | E(HARM)=15.038 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=9.132 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19753.912 grad(E)=0.634 E(BOND)=542.043 E(ANGL)=206.254 | | E(DIHE)=455.682 E(IMPR)=51.234 E(VDW )=1419.697 E(ELEC)=-22455.830 | | E(HARM)=16.711 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=9.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-19754.001 grad(E)=0.501 E(BOND)=541.863 E(ANGL)=205.969 | | E(DIHE)=455.648 E(IMPR)=51.197 E(VDW )=1420.024 E(ELEC)=-22455.344 | | E(HARM)=16.380 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=9.155 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-19755.204 grad(E)=0.422 E(BOND)=541.051 E(ANGL)=206.855 | | E(DIHE)=455.750 E(IMPR)=51.237 E(VDW )=1419.077 E(ELEC)=-22456.604 | | E(HARM)=17.116 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=9.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19755.258 grad(E)=0.516 E(BOND)=541.005 E(ANGL)=207.145 | | E(DIHE)=455.777 E(IMPR)=51.251 E(VDW )=1418.836 E(ELEC)=-22456.935 | | E(HARM)=17.316 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=9.176 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19756.486 grad(E)=0.466 E(BOND)=540.022 E(ANGL)=208.427 | | E(DIHE)=456.000 E(IMPR)=51.365 E(VDW )=1417.850 E(ELEC)=-22458.856 | | E(HARM)=18.188 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=9.209 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19756.487 grad(E)=0.453 E(BOND)=540.030 E(ANGL)=208.384 | | E(DIHE)=455.993 E(IMPR)=51.361 E(VDW )=1417.876 E(ELEC)=-22458.804 | | E(HARM)=18.163 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=9.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19757.555 grad(E)=0.439 E(BOND)=539.606 E(ANGL)=208.971 | | E(DIHE)=456.105 E(IMPR)=51.515 E(VDW )=1417.446 E(ELEC)=-22460.299 | | E(HARM)=18.756 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=9.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19757.582 grad(E)=0.512 E(BOND)=539.628 E(ANGL)=209.117 | | E(DIHE)=456.127 E(IMPR)=51.546 E(VDW )=1417.370 E(ELEC)=-22460.581 | | E(HARM)=18.873 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=9.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19758.874 grad(E)=0.419 E(BOND)=539.432 E(ANGL)=208.772 | | E(DIHE)=456.326 E(IMPR)=51.866 E(VDW )=1417.008 E(ELEC)=-22462.207 | | E(HARM)=19.511 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=9.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-19758.908 grad(E)=0.490 E(BOND)=539.536 E(ANGL)=208.750 | | E(DIHE)=456.366 E(IMPR)=51.931 E(VDW )=1416.946 E(ELEC)=-22462.519 | | E(HARM)=19.641 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=9.412 | | 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 660247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19760.130 grad(E)=0.461 E(BOND)=540.963 E(ANGL)=207.184 | | E(DIHE)=456.542 E(IMPR)=52.455 E(VDW )=1416.232 E(ELEC)=-22464.406 | | E(HARM)=20.355 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=9.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19760.130 grad(E)=0.466 E(BOND)=540.990 E(ANGL)=207.168 | | E(DIHE)=456.544 E(IMPR)=52.461 E(VDW )=1416.224 E(ELEC)=-22464.428 | | E(HARM)=20.364 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=9.458 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19761.183 grad(E)=0.432 E(BOND)=542.096 E(ANGL)=204.947 | | E(DIHE)=456.715 E(IMPR)=53.080 E(VDW )=1415.879 E(ELEC)=-22465.568 | | E(HARM)=20.998 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=9.375 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96886 -17.34198 -3.02165 velocity [A/ps] : -0.00221 0.00445 -0.01495 ang. mom. [amu A/ps] : 58421.86757 13774.80300 -2486.23940 kin. ener. [Kcal/mol] : 0.07208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96886 -17.34198 -3.02165 velocity [A/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)=-18364.385 E(kin)=1417.796 temperature=97.869 | | Etotal =-19782.181 grad(E)=0.472 E(BOND)=542.096 E(ANGL)=204.947 | | E(DIHE)=456.715 E(IMPR)=53.080 E(VDW )=1415.879 E(ELEC)=-22465.568 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=9.375 | | 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 660207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16634.111 E(kin)=1177.919 temperature=81.311 | | Etotal =-17812.030 grad(E)=16.609 E(BOND)=1036.250 E(ANGL)=585.807 | | E(DIHE)=476.259 E(IMPR)=94.768 E(VDW )=1409.321 E(ELEC)=-21782.127 | | E(HARM)=352.727 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=12.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17356.440 E(kin)=1165.837 temperature=80.477 | | Etotal =-18522.277 grad(E)=12.926 E(BOND)=827.723 E(ANGL)=462.209 | | E(DIHE)=465.332 E(IMPR)=71.142 E(VDW )=1463.308 E(ELEC)=-22119.464 | | E(HARM)=294.090 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=10.576 | | 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 50 steps ----------------------- | E(kin)+E(total)=549.100 E(kin)=145.684 temperature=10.056 | | Etotal =478.293 grad(E)=2.545 E(BOND)=86.152 E(ANGL)=87.846 | | E(DIHE)=5.934 E(IMPR)=11.030 E(VDW )=35.100 E(ELEC)=238.161 | | E(HARM)=123.881 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=0.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16886.059 E(kin)=1494.376 temperature=103.156 | | Etotal =-18380.435 grad(E)=15.302 E(BOND)=824.062 E(ANGL)=535.832 | | E(DIHE)=479.301 E(IMPR)=81.200 E(VDW )=1504.631 E(ELEC)=-22127.209 | | E(HARM)=303.966 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=13.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16692.676 E(kin)=1501.944 temperature=103.678 | | Etotal =-18194.620 grad(E)=14.793 E(BOND)=882.663 E(ANGL)=536.882 | | E(DIHE)=479.076 E(IMPR)=91.189 E(VDW )=1431.375 E(ELEC)=-21978.729 | | E(HARM)=348.988 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=10.905 | | 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)=117.636 E(kin)=122.622 temperature=8.464 | | Etotal =178.415 grad(E)=1.815 E(BOND)=79.096 E(ANGL)=64.431 | | E(DIHE)=1.759 E(IMPR)=6.265 E(VDW )=40.317 E(ELEC)=127.216 | | E(HARM)=20.140 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.363 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17024.558 E(kin)=1333.891 temperature=92.077 | | Etotal =-18358.449 grad(E)=13.859 E(BOND)=855.193 E(ANGL)=499.545 | | E(DIHE)=472.204 E(IMPR)=81.165 E(VDW )=1447.342 E(ELEC)=-22049.096 | | E(HARM)=321.539 E(CDIH)=2.919 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=517.513 E(kin)=215.341 temperature=14.865 | | Etotal =396.406 grad(E)=2.399 E(BOND)=87.143 E(ANGL)=85.604 | | E(DIHE)=8.147 E(IMPR)=13.451 E(VDW )=41.033 E(ELEC)=203.479 | | E(HARM)=92.895 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=1.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16810.951 E(kin)=1478.370 temperature=102.051 | | Etotal =-18289.320 grad(E)=13.966 E(BOND)=879.811 E(ANGL)=492.048 | | E(DIHE)=475.494 E(IMPR)=75.316 E(VDW )=1450.522 E(ELEC)=-22014.597 | | E(HARM)=333.209 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=15.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16852.571 E(kin)=1435.664 temperature=99.103 | | Etotal =-18288.235 grad(E)=14.402 E(BOND)=879.514 E(ANGL)=502.891 | | E(DIHE)=478.538 E(IMPR)=72.736 E(VDW )=1486.665 E(ELEC)=-22052.628 | | E(HARM)=328.030 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=12.835 | | 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)=34.673 E(kin)=85.033 temperature=5.870 | | Etotal =87.361 grad(E)=1.318 E(BOND)=68.902 E(ANGL)=39.097 | | E(DIHE)=0.993 E(IMPR)=4.235 E(VDW )=12.617 E(ELEC)=35.280 | | E(HARM)=12.776 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=2.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16967.229 E(kin)=1367.815 temperature=94.419 | | Etotal =-18335.044 grad(E)=14.040 E(BOND)=863.300 E(ANGL)=500.660 | | E(DIHE)=474.315 E(IMPR)=78.356 E(VDW )=1460.449 E(ELEC)=-22050.274 | | E(HARM)=323.703 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=11.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=430.721 E(kin)=188.750 temperature=13.029 | | Etotal =329.238 grad(E)=2.117 E(BOND)=82.319 E(ANGL)=73.467 | | E(DIHE)=7.314 E(IMPR)=11.933 E(VDW )=38.976 E(ELEC)=167.393 | | E(HARM)=76.268 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=1.952 | | 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 660276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16865.937 E(kin)=1432.810 temperature=98.906 | | Etotal =-18298.747 grad(E)=14.367 E(BOND)=849.021 E(ANGL)=504.130 | | E(DIHE)=476.425 E(IMPR)=79.556 E(VDW )=1456.798 E(ELEC)=-22009.147 | | E(HARM)=326.173 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=14.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16835.185 E(kin)=1458.391 temperature=100.672 | | Etotal =-18293.576 grad(E)=14.449 E(BOND)=867.150 E(ANGL)=511.776 | | E(DIHE)=474.648 E(IMPR)=78.122 E(VDW )=1460.060 E(ELEC)=-22038.761 | | E(HARM)=336.055 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=13.561 | | 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)=13.863 E(kin)=56.406 temperature=3.894 | | Etotal =54.343 grad(E)=0.717 E(BOND)=48.633 E(ANGL)=21.406 | | E(DIHE)=0.669 E(IMPR)=0.971 E(VDW )=13.298 E(ELEC)=34.647 | | E(HARM)=7.565 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=1.639 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16934.218 E(kin)=1390.459 temperature=95.982 | | Etotal =-18324.677 grad(E)=14.142 E(BOND)=864.262 E(ANGL)=503.439 | | E(DIHE)=474.399 E(IMPR)=78.297 E(VDW )=1460.352 E(ELEC)=-22047.396 | | E(HARM)=326.791 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=11.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=377.436 E(kin)=170.451 temperature=11.766 | | Etotal =286.983 grad(E)=1.877 E(BOND)=75.342 E(ANGL)=64.698 | | E(DIHE)=6.345 E(IMPR)=10.346 E(VDW )=34.403 E(ELEC)=146.083 | | E(HARM)=66.374 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=2.092 | | 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] : 22.96852 -17.34167 -3.02332 velocity [A/ps] : -0.01237 -0.01534 -0.04765 ang. mom. [amu A/ps] : 22340.84918 -65658.82373 129515.61269 kin. ener. [Kcal/mol] : 0.77222 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96852 -17.34167 -3.02332 velocity [A/ps] : 0.01868 0.01064 -0.01673 ang. mom. [amu A/ps] : -72225.80379 39134.05351-100865.35598 kin. ener. [Kcal/mol] : 0.21549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96852 -17.34167 -3.02332 velocity [A/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)=-15728.182 E(kin)=2896.738 temperature=199.960 | | Etotal =-18624.920 grad(E)=13.978 E(BOND)=849.021 E(ANGL)=504.130 | | E(DIHE)=476.425 E(IMPR)=79.556 E(VDW )=1456.798 E(ELEC)=-22009.147 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=14.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13623.621 E(kin)=2706.854 temperature=186.852 | | Etotal =-16330.475 grad(E)=22.708 E(BOND)=1475.510 E(ANGL)=872.938 | | E(DIHE)=488.934 E(IMPR)=93.398 E(VDW )=1385.565 E(ELEC)=-21356.979 | | E(HARM)=680.310 E(CDIH)=10.472 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14474.469 E(kin)=2550.661 temperature=176.070 | | Etotal =-17025.130 grad(E)=20.310 E(BOND)=1238.045 E(ANGL)=789.248 | | E(DIHE)=481.170 E(IMPR)=83.587 E(VDW )=1484.292 E(ELEC)=-21688.019 | | E(HARM)=565.907 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=15.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=676.793 E(kin)=174.550 temperature=12.049 | | Etotal =570.477 grad(E)=1.762 E(BOND)=106.192 E(ANGL)=91.760 | | E(DIHE)=4.621 E(IMPR)=5.745 E(VDW )=62.713 E(ELEC)=254.948 | | E(HARM)=221.337 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=2.330 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13829.773 E(kin)=2953.140 temperature=203.853 | | Etotal =-16782.913 grad(E)=22.185 E(BOND)=1336.746 E(ANGL)=881.116 | | E(DIHE)=489.529 E(IMPR)=99.712 E(VDW )=1523.188 E(ELEC)=-21770.385 | | E(HARM)=635.964 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=15.029 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13673.627 E(kin)=2939.372 temperature=202.902 | | Etotal =-16612.999 grad(E)=21.903 E(BOND)=1345.235 E(ANGL)=859.886 | | E(DIHE)=488.955 E(IMPR)=99.190 E(VDW )=1469.910 E(ELEC)=-21549.355 | | E(HARM)=652.089 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=15.360 | | 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)=88.842 E(kin)=93.353 temperature=6.444 | | Etotal =138.444 grad(E)=0.962 E(BOND)=80.794 E(ANGL)=52.190 | | E(DIHE)=1.827 E(IMPR)=2.304 E(VDW )=45.959 E(ELEC)=139.306 | | E(HARM)=11.749 E(CDIH)=1.753 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 100 steps ----------------------------- | E(kin)+E(total)=-14074.048 E(kin)=2745.016 temperature=189.486 | | Etotal =-16819.064 grad(E)=21.106 E(BOND)=1291.640 E(ANGL)=824.567 | | E(DIHE)=485.062 E(IMPR)=91.388 E(VDW )=1477.101 E(ELEC)=-21618.687 | | E(HARM)=608.998 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=15.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=627.143 E(kin)=239.510 temperature=16.533 | | Etotal =463.431 grad(E)=1.627 E(BOND)=108.511 E(ANGL)=82.579 | | E(DIHE)=5.244 E(IMPR)=8.945 E(VDW )=55.446 E(ELEC)=216.816 | | E(HARM)=162.545 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=2.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13737.550 E(kin)=2812.751 temperature=194.162 | | Etotal =-16550.301 grad(E)=22.121 E(BOND)=1374.433 E(ANGL)=865.285 | | E(DIHE)=488.746 E(IMPR)=98.864 E(VDW )=1486.833 E(ELEC)=-21546.844 | | E(HARM)=659.873 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=13.871 | | 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)=-13838.573 E(kin)=2877.635 temperature=198.641 | | Etotal =-16716.208 grad(E)=21.584 E(BOND)=1328.567 E(ANGL)=850.673 | | E(DIHE)=488.566 E(IMPR)=91.029 E(VDW )=1507.466 E(ELEC)=-21645.819 | | E(HARM)=644.178 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=13.746 | | 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)=40.740 E(kin)=78.078 temperature=5.390 | | Etotal =97.001 grad(E)=0.868 E(BOND)=74.828 E(ANGL)=40.814 | | E(DIHE)=1.952 E(IMPR)=4.493 E(VDW )=12.183 E(ELEC)=52.378 | | E(HARM)=20.519 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=1.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13995.556 E(kin)=2789.223 temperature=192.538 | | Etotal =-16784.779 grad(E)=21.266 E(BOND)=1303.949 E(ANGL)=833.269 | | E(DIHE)=486.230 E(IMPR)=91.268 E(VDW )=1487.223 E(ELEC)=-21627.731 | | E(HARM)=620.724 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=14.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=524.481 E(kin)=210.200 temperature=14.510 | | Etotal =385.573 grad(E)=1.438 E(BOND)=100.096 E(ANGL)=72.477 | | E(DIHE)=4.726 E(IMPR)=7.753 E(VDW )=47.999 E(ELEC)=180.049 | | E(HARM)=134.273 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=2.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13864.623 E(kin)=3100.179 temperature=214.003 | | Etotal =-16964.802 grad(E)=20.194 E(BOND)=1164.279 E(ANGL)=803.182 | | E(DIHE)=479.310 E(IMPR)=89.652 E(VDW )=1477.714 E(ELEC)=-21626.602 | | E(HARM)=629.889 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=12.919 | | 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)=-13767.045 E(kin)=2925.624 temperature=201.954 | | Etotal =-16692.670 grad(E)=21.689 E(BOND)=1321.830 E(ANGL)=849.258 | | E(DIHE)=483.524 E(IMPR)=96.977 E(VDW )=1492.076 E(ELEC)=-21606.109 | | E(HARM)=649.358 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=15.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.138 E(kin)=62.678 temperature=4.327 | | Etotal =82.272 grad(E)=0.676 E(BOND)=77.052 E(ANGL)=35.992 | | E(DIHE)=2.335 E(IMPR)=3.093 E(VDW )=18.483 E(ELEC)=83.462 | | E(HARM)=12.383 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=1.325 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13938.429 E(kin)=2823.323 temperature=194.892 | | Etotal =-16761.751 grad(E)=21.371 E(BOND)=1308.419 E(ANGL)=837.266 | | E(DIHE)=485.554 E(IMPR)=92.696 E(VDW )=1488.436 E(ELEC)=-21622.325 | | E(HARM)=627.883 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=14.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=465.199 E(kin)=193.929 temperature=13.387 | | Etotal =338.796 grad(E)=1.303 E(BOND)=95.177 E(ANGL)=65.662 | | E(DIHE)=4.414 E(IMPR)=7.320 E(VDW )=42.635 E(ELEC)=161.686 | | E(HARM)=117.107 E(CDIH)=1.751 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97172 -17.33999 -3.02451 velocity [A/ps] : 0.04485 -0.02807 -0.00846 ang. mom. [amu A/ps] : -45821.20840 -32948.99583 43399.77783 kin. ener. [Kcal/mol] : 0.83383 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97172 -17.33999 -3.02451 velocity [A/ps] : 0.00131 0.00656 -0.04290 ang. mom. [amu A/ps] : -21900.55794-124250.59606-117352.19872 kin. ener. [Kcal/mol] : 0.54755 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97172 -17.33999 -3.02451 velocity [A/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)=-13282.424 E(kin)=4312.268 temperature=297.672 | | Etotal =-17594.692 grad(E)=19.713 E(BOND)=1164.279 E(ANGL)=803.182 | | E(DIHE)=479.310 E(IMPR)=89.652 E(VDW )=1477.714 E(ELEC)=-21626.602 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=12.919 | | 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 660145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10474.245 E(kin)=4137.169 temperature=285.585 | | Etotal =-14611.414 grad(E)=28.179 E(BOND)=2046.088 E(ANGL)=1218.195 | | E(DIHE)=500.832 E(IMPR)=115.567 E(VDW )=1416.745 E(ELEC)=-20959.210 | | E(HARM)=1025.421 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=18.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11628.859 E(kin)=3884.389 temperature=268.136 | | Etotal =-15513.248 grad(E)=25.561 E(BOND)=1664.767 E(ANGL)=1091.934 | | E(DIHE)=489.930 E(IMPR)=104.065 E(VDW )=1492.738 E(ELEC)=-21241.758 | | E(HARM)=860.369 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=17.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=924.546 E(kin)=225.414 temperature=15.560 | | Etotal =793.383 grad(E)=1.747 E(BOND)=145.102 E(ANGL)=113.077 | | E(DIHE)=7.575 E(IMPR)=6.577 E(VDW )=61.434 E(ELEC)=298.171 | | E(HARM)=351.489 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=3.419 | | 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 659539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10793.859 E(kin)=4338.573 temperature=299.488 | | Etotal =-15132.432 grad(E)=27.601 E(BOND)=1812.991 E(ANGL)=1273.990 | | E(DIHE)=499.848 E(IMPR)=108.822 E(VDW )=1509.538 E(ELEC)=-21300.082 | | E(HARM)=929.892 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=23.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10583.228 E(kin)=4405.051 temperature=304.077 | | Etotal =-14988.279 grad(E)=27.242 E(BOND)=1825.463 E(ANGL)=1202.325 | | E(DIHE)=502.289 E(IMPR)=109.633 E(VDW )=1479.212 E(ELEC)=-21085.810 | | E(HARM)=952.661 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=17.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.943 E(kin)=111.402 temperature=7.690 | | Etotal =181.731 grad(E)=1.006 E(BOND)=109.156 E(ANGL)=63.754 | | E(DIHE)=1.072 E(IMPR)=2.932 E(VDW )=30.601 E(ELEC)=121.183 | | E(HARM)=25.029 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=2.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11106.043 E(kin)=4144.720 temperature=286.107 | | Etotal =-15250.764 grad(E)=26.401 E(BOND)=1745.115 E(ANGL)=1147.130 | | E(DIHE)=496.109 E(IMPR)=106.849 E(VDW )=1485.975 E(ELEC)=-21163.784 | | E(HARM)=906.515 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=17.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=842.357 E(kin)=315.251 temperature=21.762 | | Etotal =632.566 grad(E)=1.655 E(BOND)=151.462 E(ANGL)=107.108 | | E(DIHE)=8.213 E(IMPR)=5.803 E(VDW )=49.000 E(ELEC)=240.573 | | E(HARM)=253.406 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10647.862 E(kin)=4227.644 temperature=291.831 | | Etotal =-14875.506 grad(E)=27.570 E(BOND)=1842.027 E(ANGL)=1190.426 | | E(DIHE)=495.742 E(IMPR)=111.509 E(VDW )=1538.614 E(ELEC)=-21058.297 | | E(HARM)=976.485 E(CDIH)=8.848 E(NCS )=0.000 E(NOE )=19.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10738.694 E(kin)=4317.938 temperature=298.064 | | Etotal =-15056.632 grad(E)=26.976 E(BOND)=1799.652 E(ANGL)=1177.576 | | E(DIHE)=497.196 E(IMPR)=102.199 E(VDW )=1508.770 E(ELEC)=-21129.939 | | E(HARM)=961.262 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=18.383 | | 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)=48.993 E(kin)=93.893 temperature=6.481 | | Etotal =109.612 grad(E)=0.931 E(BOND)=94.758 E(ANGL)=55.143 | | E(DIHE)=1.406 E(IMPR)=4.886 E(VDW )=22.759 E(ELEC)=71.459 | | E(HARM)=22.346 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10983.594 E(kin)=4202.459 temperature=290.092 | | Etotal =-15186.053 grad(E)=26.593 E(BOND)=1763.294 E(ANGL)=1157.278 | | E(DIHE)=496.471 E(IMPR)=105.299 E(VDW )=1493.573 E(ELEC)=-21152.502 | | E(HARM)=924.764 E(CDIH)=7.833 E(NCS )=0.000 E(NOE )=17.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=709.811 E(kin)=275.430 temperature=19.013 | | Etotal =528.336 grad(E)=1.479 E(BOND)=137.651 E(ANGL)=94.168 | | E(DIHE)=6.774 E(IMPR)=5.934 E(VDW )=43.460 E(ELEC)=201.346 | | E(HARM)=208.908 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10833.152 E(kin)=4594.608 temperature=317.162 | | Etotal =-15427.760 grad(E)=24.869 E(BOND)=1587.860 E(ANGL)=1109.400 | | E(DIHE)=487.220 E(IMPR)=96.306 E(VDW )=1547.298 E(ELEC)=-21182.887 | | E(HARM)=899.330 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=19.053 | | 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)=-10699.776 E(kin)=4385.083 temperature=302.699 | | Etotal =-15084.859 grad(E)=26.947 E(BOND)=1785.017 E(ANGL)=1193.890 | | E(DIHE)=489.299 E(IMPR)=103.155 E(VDW )=1522.466 E(ELEC)=-21146.229 | | E(HARM)=941.957 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=17.413 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.909 E(kin)=86.578 temperature=5.976 | | Etotal =117.767 grad(E)=0.898 E(BOND)=107.796 E(ANGL)=49.966 | | E(DIHE)=4.363 E(IMPR)=4.204 E(VDW )=14.857 E(ELEC)=82.391 | | E(HARM)=17.024 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=1.979 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10912.639 E(kin)=4248.115 temperature=293.244 | | Etotal =-15160.755 grad(E)=26.681 E(BOND)=1768.725 E(ANGL)=1166.431 | | E(DIHE)=494.678 E(IMPR)=104.763 E(VDW )=1500.796 E(ELEC)=-21150.934 | | E(HARM)=929.062 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=17.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=627.643 E(kin)=254.997 temperature=17.602 | | Etotal =463.402 grad(E)=1.366 E(BOND)=131.165 E(ANGL)=86.754 | | E(DIHE)=6.987 E(IMPR)=5.630 E(VDW )=40.352 E(ELEC)=179.192 | | E(HARM)=181.272 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=3.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97236 -17.34027 -3.02453 velocity [A/ps] : -0.04192 -0.00057 -0.00633 ang. mom. [amu A/ps] : 174643.22077 132213.89904-111599.86988 kin. ener. [Kcal/mol] : 0.52196 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97236 -17.34027 -3.02453 velocity [A/ps] : 0.07157 -0.03087 0.00258 ang. mom. [amu A/ps] : -2546.37473 -579.18989 252098.14805 kin. ener. [Kcal/mol] : 1.76619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97236 -17.34027 -3.02453 velocity [A/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)=-10581.131 E(kin)=5745.958 temperature=396.639 | | Etotal =-16327.089 grad(E)=24.305 E(BOND)=1587.860 E(ANGL)=1109.400 | | E(DIHE)=487.220 E(IMPR)=96.306 E(VDW )=1547.298 E(ELEC)=-21182.887 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=19.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7387.281 E(kin)=5579.562 temperature=385.153 | | Etotal =-12966.843 grad(E)=31.591 E(BOND)=2308.553 E(ANGL)=1588.121 | | E(DIHE)=500.943 E(IMPR)=158.377 E(VDW )=1391.752 E(ELEC)=-20326.315 | | E(HARM)=1384.185 E(CDIH)=7.528 E(NCS )=0.000 E(NOE )=20.011 | | 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)=-8753.809 E(kin)=5268.599 temperature=363.687 | | Etotal =-14022.408 grad(E)=29.342 E(BOND)=2045.414 E(ANGL)=1418.554 | | E(DIHE)=493.439 E(IMPR)=125.100 E(VDW )=1511.587 E(ELEC)=-20767.038 | | E(HARM)=1122.430 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=17.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1054.432 E(kin)=247.765 temperature=17.103 | | Etotal =934.154 grad(E)=1.653 E(BOND)=161.854 E(ANGL)=130.824 | | E(DIHE)=4.208 E(IMPR)=19.038 E(VDW )=98.705 E(ELEC)=326.267 | | E(HARM)=460.555 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=2.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7581.947 E(kin)=5795.349 temperature=400.048 | | Etotal =-13377.296 grad(E)=31.690 E(BOND)=2296.307 E(ANGL)=1564.232 | | E(DIHE)=512.331 E(IMPR)=126.850 E(VDW )=1556.318 E(ELEC)=-20728.813 | | E(HARM)=1269.158 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=16.545 | | 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)=-7390.583 E(kin)=5833.808 temperature=402.703 | | Etotal =-13224.392 grad(E)=31.215 E(BOND)=2239.657 E(ANGL)=1549.269 | | E(DIHE)=507.270 E(IMPR)=141.336 E(VDW )=1480.172 E(ELEC)=-20460.879 | | E(HARM)=1290.220 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=18.445 | | 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)=103.359 E(kin)=121.043 temperature=8.355 | | Etotal =172.587 grad(E)=0.863 E(BOND)=101.985 E(ANGL)=65.129 | | E(DIHE)=3.926 E(IMPR)=12.314 E(VDW )=44.198 E(ELEC)=123.039 | | E(HARM)=31.141 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8072.196 E(kin)=5551.204 temperature=383.195 | | Etotal =-13623.400 grad(E)=30.278 E(BOND)=2142.536 E(ANGL)=1483.912 | | E(DIHE)=500.355 E(IMPR)=133.218 E(VDW )=1495.879 E(ELEC)=-20613.959 | | E(HARM)=1206.325 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=17.884 | | 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 100 steps ----------------------- | E(kin)+E(total)=1012.843 E(kin)=343.344 temperature=23.701 | | Etotal =781.296 grad(E)=1.617 E(BOND)=166.528 E(ANGL)=122.270 | | E(DIHE)=8.024 E(IMPR)=17.970 E(VDW )=78.069 E(ELEC)=290.220 | | E(HARM)=337.014 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7572.774 E(kin)=5655.002 temperature=390.360 | | Etotal =-13227.776 grad(E)=31.415 E(BOND)=2244.744 E(ANGL)=1569.623 | | E(DIHE)=512.805 E(IMPR)=133.642 E(VDW )=1547.329 E(ELEC)=-20582.945 | | E(HARM)=1312.452 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=22.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7644.191 E(kin)=5788.801 temperature=399.596 | | Etotal =-13432.991 grad(E)=30.806 E(BOND)=2204.462 E(ANGL)=1509.934 | | E(DIHE)=513.315 E(IMPR)=121.894 E(VDW )=1522.605 E(ELEC)=-20609.681 | | E(HARM)=1270.894 E(CDIH)=11.976 E(NCS )=0.000 E(NOE )=21.611 | | 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)=39.285 E(kin)=104.699 temperature=7.227 | | Etotal =112.788 grad(E)=0.873 E(BOND)=82.029 E(ANGL)=58.426 | | E(DIHE)=2.655 E(IMPR)=6.873 E(VDW )=24.194 E(ELEC)=59.391 | | E(HARM)=28.866 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=4.393 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7929.528 E(kin)=5630.403 temperature=388.662 | | Etotal =-13559.930 grad(E)=30.454 E(BOND)=2163.178 E(ANGL)=1492.586 | | E(DIHE)=504.675 E(IMPR)=129.443 E(VDW )=1504.788 E(ELEC)=-20612.533 | | E(HARM)=1227.848 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=19.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=851.542 E(kin)=307.878 temperature=21.253 | | Etotal =647.492 grad(E)=1.435 E(BOND)=146.911 E(ANGL)=106.090 | | E(DIHE)=9.088 E(IMPR)=16.110 E(VDW )=66.461 E(ELEC)=239.440 | | E(HARM)=277.351 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=3.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7620.139 E(kin)=6019.553 temperature=415.525 | | Etotal =-13639.692 grad(E)=29.774 E(BOND)=2062.906 E(ANGL)=1495.056 | | E(DIHE)=502.371 E(IMPR)=125.110 E(VDW )=1562.573 E(ELEC)=-20643.380 | | E(HARM)=1220.106 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=18.692 | | 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)=-7551.161 E(kin)=5810.651 temperature=401.105 | | Etotal =-13361.813 grad(E)=30.937 E(BOND)=2207.191 E(ANGL)=1559.972 | | E(DIHE)=507.914 E(IMPR)=132.085 E(VDW )=1577.922 E(ELEC)=-20651.549 | | E(HARM)=1272.668 E(CDIH)=11.440 E(NCS )=0.000 E(NOE )=20.545 | | 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)=36.018 E(kin)=79.682 temperature=5.500 | | Etotal =92.639 grad(E)=0.694 E(BOND)=92.315 E(ANGL)=55.483 | | E(DIHE)=2.272 E(IMPR)=5.600 E(VDW )=31.994 E(ELEC)=98.569 | | E(HARM)=22.816 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=2.386 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7834.936 E(kin)=5675.465 temperature=391.773 | | Etotal =-13510.401 grad(E)=30.575 E(BOND)=2174.181 E(ANGL)=1509.432 | | E(DIHE)=505.484 E(IMPR)=130.104 E(VDW )=1523.071 E(ELEC)=-20622.287 | | E(HARM)=1239.053 E(CDIH)=11.079 E(NCS )=0.000 E(NOE )=19.481 | | 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 200 steps ----------------------- | E(kin)+E(total)=755.652 E(kin)=280.661 temperature=19.374 | | Etotal =569.157 grad(E)=1.307 E(BOND)=136.678 E(ANGL)=100.311 | | E(DIHE)=8.075 E(IMPR)=14.276 E(VDW )=67.613 E(ELEC)=213.806 | | E(HARM)=241.245 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97296 -17.33640 -3.02255 velocity [A/ps] : 0.01073 0.05522 0.02825 ang. mom. [amu A/ps] : -28736.54623 26326.15613-129310.65747 kin. ener. [Kcal/mol] : 1.15078 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97296 -17.33640 -3.02255 velocity [A/ps] : -0.02421 -0.08404 0.03233 ang. mom. [amu A/ps] :-154554.22067 147333.90481 94763.68266 kin. ener. [Kcal/mol] : 2.52452 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97296 -17.33640 -3.02255 velocity [A/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)=-7711.700 E(kin)=7148.098 temperature=493.427 | | Etotal =-14859.798 grad(E)=29.193 E(BOND)=2062.906 E(ANGL)=1495.056 | | E(DIHE)=502.371 E(IMPR)=125.110 E(VDW )=1562.573 E(ELEC)=-20643.380 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=18.692 | | 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 658681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4245.859 E(kin)=7131.783 temperature=492.301 | | Etotal =-11377.642 grad(E)=35.080 E(BOND)=2769.466 E(ANGL)=1832.946 | | E(DIHE)=524.976 E(IMPR)=154.493 E(VDW )=1367.787 E(ELEC)=-19787.454 | | E(HARM)=1723.684 E(CDIH)=11.255 E(NCS )=0.000 E(NOE )=25.206 | | 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)=-5760.367 E(kin)=6674.780 temperature=460.755 | | Etotal =-12435.147 grad(E)=33.329 E(BOND)=2469.989 E(ANGL)=1757.588 | | E(DIHE)=515.398 E(IMPR)=135.201 E(VDW )=1494.308 E(ELEC)=-20219.105 | | E(HARM)=1374.935 E(CDIH)=13.167 E(NCS )=0.000 E(NOE )=23.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1167.510 E(kin)=267.258 temperature=18.449 | | Etotal =1053.105 grad(E)=1.576 E(BOND)=158.191 E(ANGL)=127.704 | | E(DIHE)=4.410 E(IMPR)=12.050 E(VDW )=146.607 E(ELEC)=371.862 | | E(HARM)=591.351 E(CDIH)=3.109 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 | ------------------------------------------------------------------------------- NBONDS: found 658179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4413.470 E(kin)=7293.972 temperature=503.497 | | Etotal =-11707.442 grad(E)=35.406 E(BOND)=2739.241 E(ANGL)=1894.546 | | E(DIHE)=517.704 E(IMPR)=155.408 E(VDW )=1530.539 E(ELEC)=-20052.586 | | E(HARM)=1477.363 E(CDIH)=16.351 E(NCS )=0.000 E(NOE )=13.992 | | 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)=-4201.226 E(kin)=7276.058 temperature=502.260 | | Etotal =-11477.284 grad(E)=35.288 E(BOND)=2716.057 E(ANGL)=1895.453 | | E(DIHE)=520.710 E(IMPR)=150.026 E(VDW )=1437.265 E(ELEC)=-19794.868 | | E(HARM)=1564.760 E(CDIH)=14.050 E(NCS )=0.000 E(NOE )=19.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.477 E(kin)=108.177 temperature=7.467 | | Etotal =172.193 grad(E)=0.554 E(BOND)=125.950 E(ANGL)=51.660 | | E(DIHE)=4.134 E(IMPR)=5.556 E(VDW )=50.293 E(ELEC)=150.029 | | E(HARM)=63.848 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4980.797 E(kin)=6975.419 temperature=481.508 | | Etotal =-11956.215 grad(E)=34.308 E(BOND)=2593.023 E(ANGL)=1826.520 | | E(DIHE)=518.054 E(IMPR)=142.614 E(VDW )=1465.787 E(ELEC)=-20006.986 | | E(HARM)=1469.848 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=21.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1138.048 E(kin)=363.247 temperature=25.075 | | Etotal =893.709 grad(E)=1.534 E(BOND)=188.630 E(ANGL)=119.332 | | E(DIHE)=5.032 E(IMPR)=11.957 E(VDW )=113.247 E(ELEC)=354.104 | | E(HARM)=431.155 E(CDIH)=4.183 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 659750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4449.743 E(kin)=7217.882 temperature=498.245 | | Etotal =-11667.625 grad(E)=35.145 E(BOND)=2642.234 E(ANGL)=1852.755 | | E(DIHE)=513.219 E(IMPR)=142.874 E(VDW )=1604.714 E(ELEC)=-19976.123 | | E(HARM)=1523.371 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=23.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4505.562 E(kin)=7246.471 temperature=500.218 | | Etotal =-11752.033 grad(E)=34.905 E(BOND)=2652.050 E(ANGL)=1853.430 | | E(DIHE)=512.076 E(IMPR)=134.117 E(VDW )=1556.939 E(ELEC)=-20008.399 | | E(HARM)=1514.627 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=21.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.173 E(kin)=79.839 temperature=5.511 | | Etotal =81.920 grad(E)=0.384 E(BOND)=96.001 E(ANGL)=41.358 | | E(DIHE)=4.429 E(IMPR)=8.285 E(VDW )=29.879 E(ELEC)=85.392 | | E(HARM)=34.115 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=2.645 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4822.385 E(kin)=7065.770 temperature=487.744 | | Etotal =-11888.155 grad(E)=34.507 E(BOND)=2612.699 E(ANGL)=1835.490 | | E(DIHE)=516.062 E(IMPR)=139.781 E(VDW )=1496.171 E(ELEC)=-20007.457 | | E(HARM)=1484.774 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=21.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=956.132 E(kin)=326.216 temperature=22.518 | | Etotal =737.549 grad(E)=1.303 E(BOND)=166.033 E(ANGL)=101.117 | | E(DIHE)=5.600 E(IMPR)=11.586 E(VDW )=103.411 E(ELEC)=293.299 | | E(HARM)=353.219 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4563.835 E(kin)=7354.463 temperature=507.673 | | Etotal =-11918.298 grad(E)=34.045 E(BOND)=2485.073 E(ANGL)=1898.883 | | E(DIHE)=523.836 E(IMPR)=139.821 E(VDW )=1468.962 E(ELEC)=-19964.135 | | E(HARM)=1495.227 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=18.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4505.597 E(kin)=7264.553 temperature=501.466 | | Etotal =-11770.150 grad(E)=34.902 E(BOND)=2649.507 E(ANGL)=1882.203 | | E(DIHE)=517.731 E(IMPR)=143.695 E(VDW )=1527.127 E(ELEC)=-20061.936 | | E(HARM)=1536.090 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=21.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.752 E(kin)=49.069 temperature=3.387 | | Etotal =65.595 grad(E)=0.399 E(BOND)=119.126 E(ANGL)=31.679 | | E(DIHE)=3.144 E(IMPR)=3.485 E(VDW )=59.633 E(ELEC)=101.525 | | E(HARM)=17.673 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=3.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4743.188 E(kin)=7115.465 temperature=491.175 | | Etotal =-11858.653 grad(E)=34.606 E(BOND)=2621.901 E(ANGL)=1847.168 | | E(DIHE)=516.479 E(IMPR)=140.760 E(VDW )=1503.910 E(ELEC)=-20021.077 | | E(HARM)=1497.603 E(CDIH)=13.225 E(NCS )=0.000 E(NOE )=21.378 | | 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 200 steps ----------------------- | E(kin)+E(total)=839.605 E(kin)=296.350 temperature=20.457 | | Etotal =641.616 grad(E)=1.159 E(BOND)=156.451 E(ANGL)=91.260 | | E(DIHE)=5.149 E(IMPR)=10.324 E(VDW )=95.337 E(ELEC)=260.099 | | E(HARM)=306.830 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.00235 0.04795 0.03840 ang. mom. [amu A/ps] : 37246.18276-148860.66288 84277.00873 kin. ener. [Kcal/mol] : 1.09728 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.05605 -0.03299 -0.04538 ang. mom. [amu A/ps] : 147518.23035 92607.05442 -13490.78112 kin. ener. [Kcal/mol] : 1.82630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 657986 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)=-5091.548 E(kin)=7274.306 temperature=502.140 | | Etotal =-12365.853 grad(E)=33.618 E(BOND)=2485.073 E(ANGL)=1898.883 | | E(DIHE)=1571.508 E(IMPR)=139.821 E(VDW )=1468.962 E(ELEC)=-19964.135 | | E(HARM)=0.000 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=18.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4058.253 E(kin)=7076.503 temperature=488.485 | | Etotal =-11134.757 grad(E)=35.072 E(BOND)=2647.211 E(ANGL)=2104.585 | | E(DIHE)=1445.309 E(IMPR)=178.861 E(VDW )=1079.073 E(ELEC)=-18625.478 | | E(HARM)=0.000 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=24.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4634.969 E(kin)=7111.820 temperature=490.923 | | Etotal =-11746.789 grad(E)=34.223 E(BOND)=2599.417 E(ANGL)=1987.949 | | E(DIHE)=1481.815 E(IMPR)=159.435 E(VDW )=1433.972 E(ELEC)=-19446.934 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=22.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=361.874 E(kin)=87.373 temperature=6.031 | | Etotal =389.348 grad(E)=0.544 E(BOND)=75.074 E(ANGL)=76.317 | | E(DIHE)=31.065 E(IMPR)=12.929 E(VDW )=164.366 E(ELEC)=460.701 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=6.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3510.853 E(kin)=7162.834 temperature=494.445 | | Etotal =-10673.687 grad(E)=36.036 E(BOND)=2676.734 E(ANGL)=2187.529 | | E(DIHE)=1472.022 E(IMPR)=211.493 E(VDW )=600.504 E(ELEC)=-17849.060 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=19.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3714.371 E(kin)=7180.238 temperature=495.646 | | Etotal =-10894.609 grad(E)=35.203 E(BOND)=2678.124 E(ANGL)=2130.860 | | E(DIHE)=1451.537 E(IMPR)=184.565 E(VDW )=754.803 E(ELEC)=-18134.169 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=24.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.950 E(kin)=72.591 temperature=5.011 | | Etotal =136.568 grad(E)=0.485 E(BOND)=62.665 E(ANGL)=52.252 | | E(DIHE)=9.879 E(IMPR)=11.259 E(VDW )=134.034 E(ELEC)=214.578 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=6.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4174.670 E(kin)=7146.029 temperature=493.285 | | Etotal =-11320.699 grad(E)=34.713 E(BOND)=2638.771 E(ANGL)=2059.404 | | E(DIHE)=1466.676 E(IMPR)=172.000 E(VDW )=1094.388 E(ELEC)=-18790.551 | | E(HARM)=0.000 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=23.467 | | 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 100 steps ----------------------- | E(kin)+E(total)=536.523 E(kin)=87.304 temperature=6.027 | | Etotal =516.405 grad(E)=0.711 E(BOND)=79.562 E(ANGL)=96.867 | | E(DIHE)=27.578 E(IMPR)=17.460 E(VDW )=371.225 E(ELEC)=748.320 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=6.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3215.285 E(kin)=7133.705 temperature=492.434 | | Etotal =-10348.990 grad(E)=36.855 E(BOND)=2688.974 E(ANGL)=2306.058 | | E(DIHE)=1470.162 E(IMPR)=182.296 E(VDW )=366.205 E(ELEC)=-17401.502 | | E(HARM)=0.000 E(CDIH)=15.341 E(NCS )=0.000 E(NOE )=23.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3339.871 E(kin)=7208.560 temperature=497.601 | | Etotal =-10548.430 grad(E)=35.626 E(BOND)=2705.349 E(ANGL)=2174.363 | | E(DIHE)=1491.682 E(IMPR)=191.852 E(VDW )=483.461 E(ELEC)=-17633.322 | | E(HARM)=0.000 E(CDIH)=15.604 E(NCS )=0.000 E(NOE )=22.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.011 E(kin)=84.313 temperature=5.820 | | Etotal =124.409 grad(E)=0.742 E(BOND)=62.742 E(ANGL)=60.176 | | E(DIHE)=10.263 E(IMPR)=8.927 E(VDW )=61.522 E(ELEC)=130.590 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=5.031 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3896.403 E(kin)=7166.873 temperature=494.724 | | Etotal =-11063.276 grad(E)=35.017 E(BOND)=2660.963 E(ANGL)=2097.724 | | E(DIHE)=1475.011 E(IMPR)=178.617 E(VDW )=890.746 E(ELEC)=-18404.808 | | E(HARM)=0.000 E(CDIH)=15.299 E(NCS )=0.000 E(NOE )=23.172 | | 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 150 steps ----------------------- | E(kin)+E(total)=591.583 E(kin)=91.213 temperature=6.296 | | Etotal =561.672 grad(E)=0.840 E(BOND)=80.730 E(ANGL)=101.977 | | E(DIHE)=26.098 E(IMPR)=17.815 E(VDW )=419.612 E(ELEC)=822.558 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=5.996 | | 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 642144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3129.816 E(kin)=7165.964 temperature=494.661 | | Etotal =-10295.780 grad(E)=36.597 E(BOND)=2750.239 E(ANGL)=2257.424 | | E(DIHE)=1476.936 E(IMPR)=217.419 E(VDW )=403.480 E(ELEC)=-17430.932 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=21.010 | | 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)=-3149.737 E(kin)=7235.405 temperature=499.454 | | Etotal =-10385.142 grad(E)=35.853 E(BOND)=2721.650 E(ANGL)=2225.213 | | E(DIHE)=1479.311 E(IMPR)=201.944 E(VDW )=373.284 E(ELEC)=-17428.777 | | E(HARM)=0.000 E(CDIH)=16.963 E(NCS )=0.000 E(NOE )=25.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.004 E(kin)=91.052 temperature=6.285 | | Etotal =98.831 grad(E)=0.822 E(BOND)=77.331 E(ANGL)=68.334 | | E(DIHE)=6.258 E(IMPR)=6.904 E(VDW )=11.684 E(ELEC)=50.763 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=2.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3709.737 E(kin)=7184.006 temperature=495.906 | | Etotal =-10893.743 grad(E)=35.226 E(BOND)=2676.135 E(ANGL)=2129.596 | | E(DIHE)=1476.086 E(IMPR)=184.449 E(VDW )=761.380 E(ELEC)=-18160.800 | | E(HARM)=0.000 E(CDIH)=15.715 E(NCS )=0.000 E(NOE )=23.696 | | 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 200 steps ----------------------- | E(kin)+E(total)=606.067 E(kin)=95.880 temperature=6.619 | | Etotal =570.327 grad(E)=0.911 E(BOND)=84.104 E(ANGL)=109.610 | | E(DIHE)=22.893 E(IMPR)=18.761 E(VDW )=426.961 E(ELEC)=828.683 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=5.447 | | 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 633319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2933.183 E(kin)=7257.400 temperature=500.973 | | Etotal =-10190.584 grad(E)=35.760 E(BOND)=2805.318 E(ANGL)=2202.482 | | E(DIHE)=1455.918 E(IMPR)=212.847 E(VDW )=434.174 E(ELEC)=-17347.258 | | E(HARM)=0.000 E(CDIH)=18.484 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3022.976 E(kin)=7219.463 temperature=498.354 | | Etotal =-10242.439 grad(E)=36.049 E(BOND)=2746.931 E(ANGL)=2249.545 | | E(DIHE)=1470.598 E(IMPR)=210.582 E(VDW )=386.059 E(ELEC)=-17350.593 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=29.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.801 E(kin)=77.905 temperature=5.378 | | Etotal =89.800 grad(E)=0.734 E(BOND)=58.167 E(ANGL)=68.729 | | E(DIHE)=7.897 E(IMPR)=5.281 E(VDW )=32.230 E(ELEC)=56.119 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=5.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3572.385 E(kin)=7191.097 temperature=496.396 | | Etotal =-10763.482 grad(E)=35.391 E(BOND)=2690.294 E(ANGL)=2153.586 | | E(DIHE)=1474.989 E(IMPR)=189.676 E(VDW )=686.316 E(ELEC)=-17998.759 | | E(HARM)=0.000 E(CDIH)=15.593 E(NCS )=0.000 E(NOE )=24.824 | | 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 250 steps ----------------------- | E(kin)+E(total)=608.090 E(kin)=93.645 temperature=6.464 | | Etotal =574.197 grad(E)=0.938 E(BOND)=84.483 E(ANGL)=113.394 | | E(DIHE)=20.894 E(IMPR)=19.910 E(VDW )=410.588 E(ELEC)=809.340 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=5.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2870.501 E(kin)=7269.619 temperature=501.816 | | Etotal =-10140.120 grad(E)=35.195 E(BOND)=2794.237 E(ANGL)=2274.166 | | E(DIHE)=1462.185 E(IMPR)=204.890 E(VDW )=263.793 E(ELEC)=-17176.464 | | E(HARM)=0.000 E(CDIH)=8.530 E(NCS )=0.000 E(NOE )=28.542 | | 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)=-2897.350 E(kin)=7233.773 temperature=499.342 | | Etotal =-10131.123 grad(E)=36.186 E(BOND)=2769.232 E(ANGL)=2301.923 | | E(DIHE)=1473.811 E(IMPR)=211.143 E(VDW )=352.705 E(ELEC)=-17284.870 | | E(HARM)=0.000 E(CDIH)=15.430 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.293 E(kin)=75.626 temperature=5.220 | | Etotal =79.714 grad(E)=0.620 E(BOND)=66.734 E(ANGL)=55.102 | | E(DIHE)=9.727 E(IMPR)=7.646 E(VDW )=61.703 E(ELEC)=86.165 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=3.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3459.879 E(kin)=7198.210 temperature=496.887 | | Etotal =-10658.089 grad(E)=35.523 E(BOND)=2703.451 E(ANGL)=2178.309 | | E(DIHE)=1474.792 E(IMPR)=193.253 E(VDW )=630.714 E(ELEC)=-17879.777 | | E(HARM)=0.000 E(CDIH)=15.565 E(NCS )=0.000 E(NOE )=25.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=609.520 E(kin)=92.271 temperature=6.369 | | Etotal =575.630 grad(E)=0.941 E(BOND)=86.923 E(ANGL)=119.488 | | E(DIHE)=19.487 E(IMPR)=20.102 E(VDW )=395.700 E(ELEC)=786.053 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2911.422 E(kin)=7150.071 temperature=493.564 | | Etotal =-10061.493 grad(E)=36.071 E(BOND)=2852.922 E(ANGL)=2238.048 | | E(DIHE)=1463.394 E(IMPR)=209.535 E(VDW )=391.313 E(ELEC)=-17247.162 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=16.918 | | 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)=-2875.350 E(kin)=7248.288 temperature=500.344 | | Etotal =-10123.638 grad(E)=36.190 E(BOND)=2744.742 E(ANGL)=2253.664 | | E(DIHE)=1465.752 E(IMPR)=214.023 E(VDW )=321.812 E(ELEC)=-17162.366 | | E(HARM)=0.000 E(CDIH)=15.555 E(NCS )=0.000 E(NOE )=23.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.089 E(kin)=64.659 temperature=4.463 | | Etotal =69.151 grad(E)=0.432 E(BOND)=69.408 E(ANGL)=46.991 | | E(DIHE)=4.452 E(IMPR)=8.032 E(VDW )=46.934 E(ELEC)=61.102 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=4.741 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-3376.375 E(kin)=7205.364 temperature=497.381 | | Etotal =-10581.739 grad(E)=35.619 E(BOND)=2709.349 E(ANGL)=2189.074 | | E(DIHE)=1473.501 E(IMPR)=196.221 E(VDW )=586.585 E(ELEC)=-17777.290 | | E(HARM)=0.000 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=25.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=600.340 E(kin)=90.565 temperature=6.252 | | Etotal =565.397 grad(E)=0.916 E(BOND)=85.867 E(ANGL)=115.102 | | E(DIHE)=18.394 E(IMPR)=20.209 E(VDW )=382.372 E(ELEC)=770.173 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=5.807 | | 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 622032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2801.226 E(kin)=7202.416 temperature=497.177 | | Etotal =-10003.642 grad(E)=36.381 E(BOND)=2887.878 E(ANGL)=2271.978 | | E(DIHE)=1498.379 E(IMPR)=204.115 E(VDW )=411.403 E(ELEC)=-17303.546 | | E(HARM)=0.000 E(CDIH)=7.133 E(NCS )=0.000 E(NOE )=19.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2833.544 E(kin)=7231.425 temperature=499.180 | | Etotal =-10064.970 grad(E)=36.178 E(BOND)=2760.667 E(ANGL)=2263.359 | | E(DIHE)=1466.944 E(IMPR)=211.766 E(VDW )=427.925 E(ELEC)=-17230.502 | | E(HARM)=0.000 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=23.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.216 E(kin)=43.654 temperature=3.013 | | Etotal =46.470 grad(E)=0.192 E(BOND)=75.546 E(ANGL)=44.363 | | E(DIHE)=9.132 E(IMPR)=9.070 E(VDW )=28.597 E(ELEC)=61.926 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=6.666 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3308.521 E(kin)=7208.622 temperature=497.605 | | Etotal =-10517.143 grad(E)=35.689 E(BOND)=2715.764 E(ANGL)=2198.359 | | E(DIHE)=1472.681 E(IMPR)=198.164 E(VDW )=566.753 E(ELEC)=-17708.942 | | E(HARM)=0.000 E(CDIH)=15.006 E(NCS )=0.000 E(NOE )=25.072 | | 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 400 steps ----------------------- | E(kin)+E(total)=589.655 E(kin)=86.541 temperature=5.974 | | Etotal =556.051 grad(E)=0.880 E(BOND)=86.331 E(ANGL)=111.544 | | E(DIHE)=17.640 E(IMPR)=19.851 E(VDW )=361.646 E(ELEC)=743.102 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=5.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2910.446 E(kin)=7256.468 temperature=500.908 | | Etotal =-10166.914 grad(E)=36.099 E(BOND)=2811.140 E(ANGL)=2167.350 | | E(DIHE)=1459.601 E(IMPR)=200.721 E(VDW )=444.834 E(ELEC)=-17299.717 | | E(HARM)=0.000 E(CDIH)=17.311 E(NCS )=0.000 E(NOE )=31.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2860.516 E(kin)=7257.738 temperature=500.996 | | Etotal =-10118.254 grad(E)=36.172 E(BOND)=2750.141 E(ANGL)=2255.041 | | E(DIHE)=1467.985 E(IMPR)=211.255 E(VDW )=430.301 E(ELEC)=-17271.892 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=24.109 | | 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)=41.529 E(kin)=39.377 temperature=2.718 | | Etotal =51.414 grad(E)=0.133 E(BOND)=61.847 E(ANGL)=35.549 | | E(DIHE)=15.489 E(IMPR)=11.023 E(VDW )=24.853 E(ELEC)=51.921 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3258.743 E(kin)=7214.079 temperature=497.982 | | Etotal =-10472.822 grad(E)=35.742 E(BOND)=2719.584 E(ANGL)=2204.657 | | E(DIHE)=1472.160 E(IMPR)=199.618 E(VDW )=551.591 E(ELEC)=-17660.381 | | E(HARM)=0.000 E(CDIH)=14.984 E(NCS )=0.000 E(NOE )=24.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=573.651 E(kin)=84.070 temperature=5.803 | | Etotal =539.302 grad(E)=0.844 E(BOND)=84.656 E(ANGL)=107.319 | | E(DIHE)=17.477 E(IMPR)=19.512 E(VDW )=343.749 E(ELEC)=714.150 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=5.745 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2798.925 E(kin)=7207.430 temperature=497.523 | | Etotal =-10006.355 grad(E)=36.154 E(BOND)=2775.533 E(ANGL)=2284.294 | | E(DIHE)=1448.843 E(IMPR)=216.277 E(VDW )=406.280 E(ELEC)=-17184.716 | | E(HARM)=0.000 E(CDIH)=16.096 E(NCS )=0.000 E(NOE )=31.037 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2880.622 E(kin)=7228.441 temperature=498.974 | | Etotal =-10109.063 grad(E)=36.185 E(BOND)=2755.107 E(ANGL)=2241.571 | | E(DIHE)=1453.309 E(IMPR)=209.246 E(VDW )=361.656 E(ELEC)=-17177.736 | | E(HARM)=0.000 E(CDIH)=17.788 E(NCS )=0.000 E(NOE )=29.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.214 E(kin)=52.057 temperature=3.593 | | Etotal =72.228 grad(E)=0.126 E(BOND)=50.997 E(ANGL)=45.143 | | E(DIHE)=11.549 E(IMPR)=4.318 E(VDW )=25.264 E(ELEC)=56.817 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=4.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3220.931 E(kin)=7215.515 temperature=498.081 | | Etotal =-10436.446 grad(E)=35.786 E(BOND)=2723.136 E(ANGL)=2208.349 | | E(DIHE)=1470.275 E(IMPR)=200.581 E(VDW )=532.598 E(ELEC)=-17612.116 | | E(HARM)=0.000 E(CDIH)=15.264 E(NCS )=0.000 E(NOE )=25.468 | | 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 500 steps ----------------------- | E(kin)+E(total)=556.119 E(kin)=81.551 temperature=5.629 | | Etotal =523.634 grad(E)=0.813 E(BOND)=82.605 E(ANGL)=103.402 | | E(DIHE)=17.894 E(IMPR)=18.784 E(VDW )=331.146 E(ELEC)=693.035 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=5.856 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2852.332 E(kin)=7250.415 temperature=500.490 | | Etotal =-10102.747 grad(E)=36.156 E(BOND)=2816.739 E(ANGL)=2219.593 | | E(DIHE)=1444.511 E(IMPR)=205.863 E(VDW )=495.559 E(ELEC)=-17325.428 | | E(HARM)=0.000 E(CDIH)=18.988 E(NCS )=0.000 E(NOE )=21.429 | | 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)=-2796.193 E(kin)=7251.046 temperature=500.534 | | Etotal =-10047.240 grad(E)=36.269 E(BOND)=2753.849 E(ANGL)=2275.804 | | E(DIHE)=1447.476 E(IMPR)=212.140 E(VDW )=494.435 E(ELEC)=-17270.577 | | E(HARM)=0.000 E(CDIH)=17.913 E(NCS )=0.000 E(NOE )=21.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.855 E(kin)=37.872 temperature=2.614 | | Etotal =57.631 grad(E)=0.206 E(BOND)=56.153 E(ANGL)=39.300 | | E(DIHE)=4.729 E(IMPR)=9.520 E(VDW )=37.117 E(ELEC)=65.420 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=4.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3182.318 E(kin)=7218.745 temperature=498.304 | | Etotal =-10401.063 grad(E)=35.830 E(BOND)=2725.928 E(ANGL)=2214.481 | | E(DIHE)=1468.202 E(IMPR)=201.632 E(VDW )=529.129 E(ELEC)=-17581.067 | | E(HARM)=0.000 E(CDIH)=15.505 E(NCS )=0.000 E(NOE )=25.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=544.262 E(kin)=79.250 temperature=5.471 | | Etotal =511.944 grad(E)=0.790 E(BOND)=81.042 E(ANGL)=101.175 | | E(DIHE)=18.333 E(IMPR)=18.441 E(VDW )=316.124 E(ELEC)=668.329 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=5.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2956.359 E(kin)=7343.179 temperature=506.894 | | Etotal =-10299.538 grad(E)=35.943 E(BOND)=2768.962 E(ANGL)=2141.665 | | E(DIHE)=1452.601 E(IMPR)=213.570 E(VDW )=449.644 E(ELEC)=-17355.217 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=19.454 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2889.603 E(kin)=7258.886 temperature=501.075 | | Etotal =-10148.489 grad(E)=36.084 E(BOND)=2730.043 E(ANGL)=2227.992 | | E(DIHE)=1453.556 E(IMPR)=211.330 E(VDW )=470.201 E(ELEC)=-17278.479 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=23.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.693 E(kin)=54.387 temperature=3.754 | | Etotal =59.773 grad(E)=0.170 E(BOND)=70.670 E(ANGL)=35.177 | | E(DIHE)=8.221 E(IMPR)=6.325 E(VDW )=36.723 E(ELEC)=55.051 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=5.272 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3157.925 E(kin)=7222.090 temperature=498.535 | | Etotal =-10380.016 grad(E)=35.851 E(BOND)=2726.271 E(ANGL)=2215.607 | | E(DIHE)=1466.982 E(IMPR)=202.440 E(VDW )=524.218 E(ELEC)=-17555.851 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=25.002 | | 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 600 steps ----------------------- | E(kin)+E(total)=527.378 E(kin)=78.274 temperature=5.403 | | Etotal =495.396 grad(E)=0.761 E(BOND)=80.237 E(ANGL)=97.470 | | E(DIHE)=18.169 E(IMPR)=17.951 E(VDW )=303.289 E(ELEC)=645.514 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2982.259 E(kin)=7226.046 temperature=498.808 | | Etotal =-10208.304 grad(E)=35.943 E(BOND)=2682.869 E(ANGL)=2265.898 | | E(DIHE)=1449.828 E(IMPR)=228.713 E(VDW )=427.802 E(ELEC)=-17295.495 | | E(HARM)=0.000 E(CDIH)=15.212 E(NCS )=0.000 E(NOE )=16.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2975.809 E(kin)=7244.046 temperature=500.051 | | Etotal =-10219.856 grad(E)=35.912 E(BOND)=2709.850 E(ANGL)=2264.026 | | E(DIHE)=1452.361 E(IMPR)=215.866 E(VDW )=490.047 E(ELEC)=-17388.137 | | E(HARM)=0.000 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=21.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.390 E(kin)=55.292 temperature=3.817 | | Etotal =53.753 grad(E)=0.140 E(BOND)=60.288 E(ANGL)=38.351 | | E(DIHE)=9.422 E(IMPR)=5.108 E(VDW )=26.781 E(ELEC)=54.408 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3143.916 E(kin)=7223.779 temperature=498.652 | | Etotal =-10367.696 grad(E)=35.856 E(BOND)=2725.008 E(ANGL)=2219.332 | | E(DIHE)=1465.857 E(IMPR)=203.473 E(VDW )=521.589 E(ELEC)=-17542.950 | | E(HARM)=0.000 E(CDIH)=15.262 E(NCS )=0.000 E(NOE )=24.735 | | 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 650 steps ----------------------- | E(kin)+E(total)=509.052 E(kin)=76.974 temperature=5.313 | | Etotal =478.103 grad(E)=0.732 E(BOND)=79.003 E(ANGL)=95.128 | | E(DIHE)=18.075 E(IMPR)=17.671 E(VDW )=291.628 E(ELEC)=621.981 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=5.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2964.492 E(kin)=7276.016 temperature=502.258 | | Etotal =-10240.507 grad(E)=35.847 E(BOND)=2694.727 E(ANGL)=2236.717 | | E(DIHE)=1443.928 E(IMPR)=215.394 E(VDW )=431.456 E(ELEC)=-17297.252 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=25.420 | | 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)=-2903.922 E(kin)=7242.233 temperature=499.926 | | Etotal =-10146.155 grad(E)=36.007 E(BOND)=2713.562 E(ANGL)=2254.508 | | E(DIHE)=1450.272 E(IMPR)=219.485 E(VDW )=404.352 E(ELEC)=-17229.220 | | E(HARM)=0.000 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=25.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.806 E(kin)=57.523 temperature=3.971 | | Etotal =68.263 grad(E)=0.219 E(BOND)=52.197 E(ANGL)=42.585 | | E(DIHE)=7.441 E(IMPR)=6.012 E(VDW )=30.486 E(ELEC)=76.330 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=7.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3126.774 E(kin)=7225.097 temperature=498.743 | | Etotal =-10351.871 grad(E)=35.867 E(BOND)=2724.190 E(ANGL)=2221.844 | | E(DIHE)=1464.744 E(IMPR)=204.617 E(VDW )=513.215 E(ELEC)=-17520.541 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=24.787 | | 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 700 steps ----------------------- | E(kin)+E(total)=494.579 E(kin)=75.899 temperature=5.239 | | Etotal =464.589 grad(E)=0.709 E(BOND)=77.453 E(ANGL)=92.814 | | E(DIHE)=17.984 E(IMPR)=17.594 E(VDW )=282.754 E(ELEC)=605.121 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=5.868 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2900.686 E(kin)=7254.394 temperature=500.765 | | Etotal =-10155.080 grad(E)=35.982 E(BOND)=2747.896 E(ANGL)=2188.594 | | E(DIHE)=1433.796 E(IMPR)=222.692 E(VDW )=419.861 E(ELEC)=-17204.611 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=22.176 | | 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)=-2904.991 E(kin)=7234.463 temperature=499.389 | | Etotal =-10139.454 grad(E)=36.060 E(BOND)=2711.842 E(ANGL)=2247.197 | | E(DIHE)=1438.838 E(IMPR)=207.658 E(VDW )=469.650 E(ELEC)=-17255.061 | | E(HARM)=0.000 E(CDIH)=15.865 E(NCS )=0.000 E(NOE )=24.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.690 E(kin)=42.262 temperature=2.917 | | Etotal =54.683 grad(E)=0.226 E(BOND)=45.155 E(ANGL)=31.374 | | E(DIHE)=9.012 E(IMPR)=8.612 E(VDW )=28.338 E(ELEC)=31.343 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3111.988 E(kin)=7225.722 temperature=498.786 | | Etotal =-10337.710 grad(E)=35.880 E(BOND)=2723.367 E(ANGL)=2223.534 | | E(DIHE)=1463.017 E(IMPR)=204.819 E(VDW )=510.311 E(ELEC)=-17502.842 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=24.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=481.145 E(kin)=74.170 temperature=5.120 | | Etotal =452.173 grad(E)=0.689 E(BOND)=75.792 E(ANGL)=90.254 | | E(DIHE)=18.683 E(IMPR)=17.159 E(VDW )=273.481 E(ELEC)=588.397 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=5.764 | | 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 629374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2829.645 E(kin)=7260.075 temperature=501.157 | | Etotal =-10089.720 grad(E)=36.132 E(BOND)=2671.877 E(ANGL)=2262.684 | | E(DIHE)=1447.301 E(IMPR)=224.206 E(VDW )=451.163 E(ELEC)=-17184.838 | | E(HARM)=0.000 E(CDIH)=20.534 E(NCS )=0.000 E(NOE )=17.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2893.749 E(kin)=7235.382 temperature=499.453 | | Etotal =-10129.131 grad(E)=36.039 E(BOND)=2715.143 E(ANGL)=2225.684 | | E(DIHE)=1440.821 E(IMPR)=217.323 E(VDW )=410.875 E(ELEC)=-17174.667 | | E(HARM)=0.000 E(CDIH)=15.609 E(NCS )=0.000 E(NOE )=20.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.018 E(kin)=48.186 temperature=3.326 | | Etotal =58.275 grad(E)=0.207 E(BOND)=50.343 E(ANGL)=30.701 | | E(DIHE)=9.581 E(IMPR)=10.583 E(VDW )=27.220 E(ELEC)=34.112 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=4.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3098.348 E(kin)=7226.325 temperature=498.827 | | Etotal =-10324.674 grad(E)=35.890 E(BOND)=2722.853 E(ANGL)=2223.669 | | E(DIHE)=1461.629 E(IMPR)=205.601 E(VDW )=504.096 E(ELEC)=-17482.331 | | E(HARM)=0.000 E(CDIH)=15.330 E(NCS )=0.000 E(NOE )=24.479 | | 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 800 steps ----------------------- | E(kin)+E(total)=468.930 E(kin)=72.855 temperature=5.029 | | Etotal =440.957 grad(E)=0.670 E(BOND)=74.484 E(ANGL)=87.726 | | E(DIHE)=19.022 E(IMPR)=17.093 E(VDW )=265.975 E(ELEC)=575.288 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=5.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2820.521 E(kin)=7238.779 temperature=499.687 | | Etotal =-10059.300 grad(E)=36.788 E(BOND)=2698.529 E(ANGL)=2242.097 | | E(DIHE)=1459.022 E(IMPR)=234.095 E(VDW )=367.836 E(ELEC)=-17121.459 | | E(HARM)=0.000 E(CDIH)=21.297 E(NCS )=0.000 E(NOE )=39.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.328 E(kin)=7243.599 temperature=500.020 | | Etotal =-10066.927 grad(E)=36.178 E(BOND)=2727.893 E(ANGL)=2263.249 | | E(DIHE)=1449.835 E(IMPR)=229.852 E(VDW )=463.708 E(ELEC)=-17243.444 | | E(HARM)=0.000 E(CDIH)=17.095 E(NCS )=0.000 E(NOE )=24.885 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.938 E(kin)=49.113 temperature=3.390 | | Etotal =50.986 grad(E)=0.233 E(BOND)=54.081 E(ANGL)=40.159 | | E(DIHE)=7.046 E(IMPR)=6.953 E(VDW )=54.542 E(ELEC)=61.682 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=7.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3082.171 E(kin)=7227.341 temperature=498.898 | | Etotal =-10309.512 grad(E)=35.907 E(BOND)=2723.150 E(ANGL)=2225.997 | | E(DIHE)=1460.936 E(IMPR)=207.027 E(VDW )=501.720 E(ELEC)=-17468.279 | | E(HARM)=0.000 E(CDIH)=15.434 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=459.548 E(kin)=71.792 temperature=4.956 | | Etotal =432.246 grad(E)=0.656 E(BOND)=73.450 E(ANGL)=86.167 | | E(DIHE)=18.740 E(IMPR)=17.618 E(VDW )=258.547 E(ELEC)=561.134 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=5.899 | | 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 632729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2816.828 E(kin)=7296.605 temperature=503.679 | | Etotal =-10113.433 grad(E)=36.152 E(BOND)=2598.854 E(ANGL)=2300.286 | | E(DIHE)=1445.695 E(IMPR)=215.823 E(VDW )=441.659 E(ELEC)=-17161.327 | | E(HARM)=0.000 E(CDIH)=14.648 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2821.897 E(kin)=7243.164 temperature=499.990 | | Etotal =-10065.061 grad(E)=36.058 E(BOND)=2727.949 E(ANGL)=2267.430 | | E(DIHE)=1454.873 E(IMPR)=228.379 E(VDW )=383.237 E(ELEC)=-17168.712 | | E(HARM)=0.000 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=28.537 | | 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)=34.873 E(kin)=57.853 temperature=3.994 | | Etotal =62.977 grad(E)=0.269 E(BOND)=53.767 E(ANGL)=28.780 | | E(DIHE)=9.045 E(IMPR)=7.465 E(VDW )=25.255 E(ELEC)=39.652 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=8.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3067.711 E(kin)=7228.221 temperature=498.958 | | Etotal =-10295.932 grad(E)=35.915 E(BOND)=2723.416 E(ANGL)=2228.299 | | E(DIHE)=1460.599 E(IMPR)=208.214 E(VDW )=495.138 E(ELEC)=-17451.636 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=24.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=450.637 E(kin)=71.182 temperature=4.914 | | Etotal =424.043 grad(E)=0.642 E(BOND)=72.505 E(ANGL)=84.548 | | E(DIHE)=18.389 E(IMPR)=17.893 E(VDW )=252.794 E(ELEC)=549.704 | | E(HARM)=0.000 E(CDIH)=4.854 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 | ------------------------------------------------------------------------------- NBONDS: found 634681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2869.482 E(kin)=7208.926 temperature=497.626 | | Etotal =-10078.408 grad(E)=35.816 E(BOND)=2686.263 E(ANGL)=2263.233 | | E(DIHE)=1431.817 E(IMPR)=220.464 E(VDW )=433.509 E(ELEC)=-17156.869 | | E(HARM)=0.000 E(CDIH)=23.620 E(NCS )=0.000 E(NOE )=19.557 | | 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)=-2790.513 E(kin)=7246.885 temperature=500.247 | | Etotal =-10037.398 grad(E)=36.059 E(BOND)=2723.364 E(ANGL)=2268.943 | | E(DIHE)=1441.226 E(IMPR)=222.568 E(VDW )=518.309 E(ELEC)=-17247.662 | | E(HARM)=0.000 E(CDIH)=13.955 E(NCS )=0.000 E(NOE )=21.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.905 E(kin)=54.297 temperature=3.748 | | Etotal =62.745 grad(E)=0.271 E(BOND)=61.467 E(ANGL)=37.936 | | E(DIHE)=4.656 E(IMPR)=8.844 E(VDW )=52.336 E(ELEC)=41.996 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3053.122 E(kin)=7229.203 temperature=499.026 | | Etotal =-10282.325 grad(E)=35.923 E(BOND)=2723.414 E(ANGL)=2230.438 | | E(DIHE)=1459.579 E(IMPR)=208.969 E(VDW )=496.357 E(ELEC)=-17440.901 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=24.578 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=443.028 E(kin)=70.517 temperature=4.868 | | Etotal =416.999 grad(E)=0.629 E(BOND)=71.967 E(ANGL)=83.248 | | E(DIHE)=18.444 E(IMPR)=17.824 E(VDW )=246.399 E(ELEC)=537.064 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=6.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2838.713 E(kin)=7366.654 temperature=508.514 | | Etotal =-10205.367 grad(E)=35.474 E(BOND)=2605.931 E(ANGL)=2231.321 | | E(DIHE)=1448.558 E(IMPR)=235.858 E(VDW )=479.399 E(ELEC)=-17244.886 | | E(HARM)=0.000 E(CDIH)=21.429 E(NCS )=0.000 E(NOE )=17.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2848.970 E(kin)=7242.875 temperature=499.970 | | Etotal =-10091.845 grad(E)=35.989 E(BOND)=2706.968 E(ANGL)=2247.167 | | E(DIHE)=1443.982 E(IMPR)=222.381 E(VDW )=464.830 E(ELEC)=-17220.173 | | E(HARM)=0.000 E(CDIH)=18.282 E(NCS )=0.000 E(NOE )=24.717 | | 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)=23.427 E(kin)=53.712 temperature=3.708 | | Etotal =53.467 grad(E)=0.204 E(BOND)=57.661 E(ANGL)=23.436 | | E(DIHE)=11.820 E(IMPR)=10.749 E(VDW )=22.982 E(ELEC)=37.656 | | E(HARM)=0.000 E(CDIH)=5.051 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 1000 steps ----------------------------- | E(kin)+E(total)=-3042.914 E(kin)=7229.886 temperature=499.073 | | Etotal =-10272.801 grad(E)=35.926 E(BOND)=2722.591 E(ANGL)=2231.274 | | E(DIHE)=1458.799 E(IMPR)=209.640 E(VDW )=494.781 E(ELEC)=-17429.865 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=24.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=434.128 E(kin)=69.837 temperature=4.821 | | Etotal =408.730 grad(E)=0.615 E(BOND)=71.409 E(ANGL)=81.391 | | E(DIHE)=18.486 E(IMPR)=17.781 E(VDW )=240.313 E(ELEC)=525.739 | | E(HARM)=0.000 E(CDIH)=4.857 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 637169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2867.746 E(kin)=7200.279 temperature=497.030 | | Etotal =-10068.025 grad(E)=35.814 E(BOND)=2739.172 E(ANGL)=2247.899 | | E(DIHE)=1418.065 E(IMPR)=224.442 E(VDW )=391.602 E(ELEC)=-17134.381 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=32.560 | | 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)=-2850.375 E(kin)=7244.212 temperature=500.062 | | Etotal =-10094.587 grad(E)=35.954 E(BOND)=2709.697 E(ANGL)=2230.977 | | E(DIHE)=1433.873 E(IMPR)=238.674 E(VDW )=490.384 E(ELEC)=-17238.956 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=24.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.740 E(kin)=42.136 temperature=2.909 | | Etotal =47.451 grad(E)=0.200 E(BOND)=42.084 E(ANGL)=40.133 | | E(DIHE)=10.014 E(IMPR)=5.827 E(VDW )=41.055 E(ELEC)=72.103 | | E(HARM)=0.000 E(CDIH)=5.517 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3033.746 E(kin)=7230.569 temperature=499.120 | | Etotal =-10264.314 grad(E)=35.927 E(BOND)=2721.977 E(ANGL)=2231.260 | | E(DIHE)=1457.612 E(IMPR)=211.022 E(VDW )=494.572 E(ELEC)=-17420.774 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=24.578 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=425.691 E(kin)=68.839 temperature=4.752 | | Etotal =400.815 grad(E)=0.602 E(BOND)=70.345 E(ANGL)=79.911 | | E(DIHE)=18.932 E(IMPR)=18.465 E(VDW )=234.695 E(ELEC)=514.917 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=5.948 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2888.818 E(kin)=7260.287 temperature=501.172 | | Etotal =-10149.105 grad(E)=35.340 E(BOND)=2646.235 E(ANGL)=2137.926 | | E(DIHE)=1417.287 E(IMPR)=235.626 E(VDW )=378.252 E(ELEC)=-17002.898 | | E(HARM)=0.000 E(CDIH)=18.245 E(NCS )=0.000 E(NOE )=20.221 | | 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)=-2853.561 E(kin)=7245.807 temperature=500.172 | | Etotal =-10099.367 grad(E)=35.861 E(BOND)=2686.118 E(ANGL)=2246.599 | | E(DIHE)=1420.142 E(IMPR)=226.070 E(VDW )=340.934 E(ELEC)=-17061.098 | | E(HARM)=0.000 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=25.314 | | 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)=57.352 temperature=3.959 | | Etotal =66.634 grad(E)=0.369 E(BOND)=51.056 E(ANGL)=49.414 | | E(DIHE)=4.982 E(IMPR)=8.983 E(VDW )=22.673 E(ELEC)=39.819 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=5.930 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3025.555 E(kin)=7231.261 temperature=499.168 | | Etotal =-10256.817 grad(E)=35.924 E(BOND)=2720.347 E(ANGL)=2231.958 | | E(DIHE)=1455.909 E(IMPR)=211.706 E(VDW )=487.588 E(ELEC)=-17404.425 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=24.611 | | 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 1100 steps ----------------------- | E(kin)+E(total)=417.670 E(kin)=68.432 temperature=4.724 | | Etotal =393.361 grad(E)=0.593 E(BOND)=69.984 E(ANGL)=78.846 | | E(DIHE)=20.104 E(IMPR)=18.410 E(VDW )=231.572 E(ELEC)=508.697 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2888.223 E(kin)=7259.775 temperature=501.136 | | Etotal =-10147.998 grad(E)=35.483 E(BOND)=2764.077 E(ANGL)=2194.695 | | E(DIHE)=1434.664 E(IMPR)=230.711 E(VDW )=324.632 E(ELEC)=-17146.930 | | E(HARM)=0.000 E(CDIH)=14.106 E(NCS )=0.000 E(NOE )=36.047 | | 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)=-2826.701 E(kin)=7243.304 temperature=500.000 | | Etotal =-10070.006 grad(E)=35.933 E(BOND)=2690.343 E(ANGL)=2220.402 | | E(DIHE)=1426.226 E(IMPR)=224.913 E(VDW )=390.600 E(ELEC)=-17064.642 | | E(HARM)=0.000 E(CDIH)=17.707 E(NCS )=0.000 E(NOE )=24.445 | | 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)=34.525 E(kin)=56.484 temperature=3.899 | | Etotal =63.901 grad(E)=0.382 E(BOND)=49.290 E(ANGL)=46.299 | | E(DIHE)=7.240 E(IMPR)=4.615 E(VDW )=22.206 E(ELEC)=47.422 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=4.956 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3016.910 E(kin)=7231.785 temperature=499.204 | | Etotal =-10248.695 grad(E)=35.925 E(BOND)=2719.043 E(ANGL)=2231.455 | | E(DIHE)=1454.619 E(IMPR)=212.280 E(VDW )=483.371 E(ELEC)=-17389.652 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=24.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=410.561 E(kin)=68.001 temperature=4.694 | | Etotal =386.825 grad(E)=0.585 E(BOND)=69.483 E(ANGL)=77.751 | | E(DIHE)=20.628 E(IMPR)=18.231 E(VDW )=227.391 E(ELEC)=502.415 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2830.465 E(kin)=7221.446 temperature=498.491 | | Etotal =-10051.911 grad(E)=35.896 E(BOND)=2765.143 E(ANGL)=2185.476 | | E(DIHE)=1433.359 E(IMPR)=214.314 E(VDW )=494.251 E(ELEC)=-17186.695 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=32.929 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2832.332 E(kin)=7236.159 temperature=499.506 | | Etotal =-10068.490 grad(E)=35.945 E(BOND)=2692.991 E(ANGL)=2219.310 | | E(DIHE)=1446.857 E(IMPR)=227.386 E(VDW )=395.076 E(ELEC)=-17092.148 | | E(HARM)=0.000 E(CDIH)=12.231 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 50 steps ----------------------- | E(kin)+E(total)=26.901 E(kin)=53.219 temperature=3.674 | | Etotal =57.078 grad(E)=0.416 E(BOND)=46.824 E(ANGL)=42.397 | | E(DIHE)=8.988 E(IMPR)=8.018 E(VDW )=40.179 E(ELEC)=46.000 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=5.221 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3009.219 E(kin)=7231.967 temperature=499.217 | | Etotal =-10241.186 grad(E)=35.925 E(BOND)=2717.957 E(ANGL)=2230.949 | | E(DIHE)=1454.295 E(IMPR)=212.910 E(VDW )=479.692 E(ELEC)=-17377.256 | | E(HARM)=0.000 E(CDIH)=15.445 E(NCS )=0.000 E(NOE )=24.821 | | 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 1200 steps ----------------------- | E(kin)+E(total)=403.642 E(kin)=67.455 temperature=4.656 | | Etotal =380.567 grad(E)=0.579 E(BOND)=68.885 E(ANGL)=76.642 | | E(DIHE)=20.336 E(IMPR)=18.175 E(VDW )=223.452 E(ELEC)=495.506 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=5.974 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2819.317 E(kin)=7321.349 temperature=505.387 | | Etotal =-10140.667 grad(E)=35.765 E(BOND)=2701.171 E(ANGL)=2167.857 | | E(DIHE)=1419.548 E(IMPR)=213.957 E(VDW )=509.459 E(ELEC)=-17178.496 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=14.991 | | 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)=-2832.148 E(kin)=7245.594 temperature=500.158 | | Etotal =-10077.742 grad(E)=35.928 E(BOND)=2690.896 E(ANGL)=2201.061 | | E(DIHE)=1414.964 E(IMPR)=228.610 E(VDW )=510.455 E(ELEC)=-17157.918 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=22.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.671 E(kin)=45.549 temperature=3.144 | | Etotal =45.725 grad(E)=0.250 E(BOND)=55.213 E(ANGL)=41.447 | | E(DIHE)=10.161 E(IMPR)=6.000 E(VDW )=25.914 E(ELEC)=26.134 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=3.768 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3002.136 E(kin)=7232.512 temperature=499.255 | | Etotal =-10234.648 grad(E)=35.926 E(BOND)=2716.875 E(ANGL)=2229.754 | | E(DIHE)=1452.722 E(IMPR)=213.538 E(VDW )=480.923 E(ELEC)=-17368.482 | | E(HARM)=0.000 E(CDIH)=15.304 E(NCS )=0.000 E(NOE )=24.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=397.022 E(kin)=66.771 temperature=4.609 | | Etotal =374.363 grad(E)=0.570 E(BOND)=68.596 E(ANGL)=75.777 | | E(DIHE)=21.460 E(IMPR)=18.111 E(VDW )=219.081 E(ELEC)=487.421 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=5.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2783.850 E(kin)=7209.734 temperature=497.682 | | Etotal =-9993.585 grad(E)=36.058 E(BOND)=2728.920 E(ANGL)=2251.553 | | E(DIHE)=1415.164 E(IMPR)=210.676 E(VDW )=418.857 E(ELEC)=-17057.951 | | E(HARM)=0.000 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=28.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2840.907 E(kin)=7236.352 temperature=499.520 | | Etotal =-10077.260 grad(E)=35.895 E(BOND)=2684.491 E(ANGL)=2203.599 | | E(DIHE)=1421.689 E(IMPR)=222.503 E(VDW )=482.702 E(ELEC)=-17131.618 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=23.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.933 E(kin)=44.552 temperature=3.075 | | Etotal =53.181 grad(E)=0.245 E(BOND)=50.224 E(ANGL)=45.325 | | E(DIHE)=5.903 E(IMPR)=10.441 E(VDW )=33.181 E(ELEC)=42.175 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=6.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2995.935 E(kin)=7232.660 temperature=499.265 | | Etotal =-10228.595 grad(E)=35.924 E(BOND)=2715.629 E(ANGL)=2228.748 | | E(DIHE)=1451.528 E(IMPR)=213.883 E(VDW )=480.991 E(ELEC)=-17359.372 | | E(HARM)=0.000 E(CDIH)=15.328 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 1300 steps ----------------------- | E(kin)+E(total)=390.576 E(kin)=66.059 temperature=4.560 | | Etotal =368.487 grad(E)=0.561 E(BOND)=68.266 E(ANGL)=75.004 | | E(DIHE)=21.904 E(IMPR)=17.960 E(VDW )=214.926 E(ELEC)=480.193 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=5.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2862.594 E(kin)=7293.924 temperature=503.494 | | Etotal =-10156.518 grad(E)=35.840 E(BOND)=2659.657 E(ANGL)=2257.380 | | E(DIHE)=1417.400 E(IMPR)=229.718 E(VDW )=477.413 E(ELEC)=-17236.718 | | E(HARM)=0.000 E(CDIH)=16.510 E(NCS )=0.000 E(NOE )=22.122 | | 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)=-2782.734 E(kin)=7255.674 temperature=500.853 | | Etotal =-10038.408 grad(E)=35.912 E(BOND)=2694.075 E(ANGL)=2228.564 | | E(DIHE)=1414.387 E(IMPR)=224.997 E(VDW )=435.006 E(ELEC)=-17075.456 | | E(HARM)=0.000 E(CDIH)=13.558 E(NCS )=0.000 E(NOE )=26.462 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.883 E(kin)=55.803 temperature=3.852 | | Etotal =77.872 grad(E)=0.311 E(BOND)=67.844 E(ANGL)=33.288 | | E(DIHE)=5.629 E(IMPR)=6.332 E(VDW )=23.460 E(ELEC)=74.330 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=3.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2988.039 E(kin)=7233.512 temperature=499.324 | | Etotal =-10221.551 grad(E)=35.924 E(BOND)=2714.831 E(ANGL)=2228.741 | | E(DIHE)=1450.153 E(IMPR)=214.294 E(VDW )=479.288 E(ELEC)=-17348.857 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=24.736 | | 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 1350 steps ----------------------- | E(kin)+E(total)=385.494 E(kin)=65.851 temperature=4.546 | | Etotal =363.687 grad(E)=0.554 E(BOND)=68.371 E(ANGL)=73.880 | | E(DIHE)=22.636 E(IMPR)=17.791 E(VDW )=211.135 E(ELEC)=474.473 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=5.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2802.130 E(kin)=7119.559 temperature=491.458 | | Etotal =-9921.690 grad(E)=36.357 E(BOND)=2724.602 E(ANGL)=2250.591 | | E(DIHE)=1449.949 E(IMPR)=225.285 E(VDW )=393.245 E(ELEC)=-16997.957 | | E(HARM)=0.000 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=20.349 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2850.976 E(kin)=7232.212 temperature=499.234 | | Etotal =-10083.189 grad(E)=35.824 E(BOND)=2673.239 E(ANGL)=2214.217 | | E(DIHE)=1433.551 E(IMPR)=217.856 E(VDW )=426.427 E(ELEC)=-17086.624 | | E(HARM)=0.000 E(CDIH)=16.987 E(NCS )=0.000 E(NOE )=21.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.198 E(kin)=55.742 temperature=3.848 | | Etotal =61.919 grad(E)=0.362 E(BOND)=52.932 E(ANGL)=33.205 | | E(DIHE)=12.188 E(IMPR)=6.097 E(VDW )=32.325 E(ELEC)=58.029 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=2.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2983.144 E(kin)=7233.466 temperature=499.320 | | Etotal =-10216.609 grad(E)=35.920 E(BOND)=2713.345 E(ANGL)=2228.222 | | E(DIHE)=1449.560 E(IMPR)=214.422 E(VDW )=477.400 E(ELEC)=-17339.491 | | E(HARM)=0.000 E(CDIH)=15.324 E(NCS )=0.000 E(NOE )=24.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=379.422 E(kin)=65.517 temperature=4.523 | | Etotal =358.246 grad(E)=0.548 E(BOND)=68.318 E(ANGL)=72.870 | | E(DIHE)=22.559 E(IMPR)=17.520 E(VDW )=207.652 E(ELEC)=468.586 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=5.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2794.601 E(kin)=7169.182 temperature=494.883 | | Etotal =-9963.783 grad(E)=36.212 E(BOND)=2670.416 E(ANGL)=2197.582 | | E(DIHE)=1434.008 E(IMPR)=207.637 E(VDW )=431.186 E(ELEC)=-16954.240 | | E(HARM)=0.000 E(CDIH)=15.730 E(NCS )=0.000 E(NOE )=33.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2769.209 E(kin)=7245.196 temperature=500.130 | | Etotal =-10014.405 grad(E)=35.873 E(BOND)=2688.857 E(ANGL)=2186.820 | | E(DIHE)=1430.654 E(IMPR)=213.585 E(VDW )=470.656 E(ELEC)=-17048.838 | | E(HARM)=0.000 E(CDIH)=17.236 E(NCS )=0.000 E(NOE )=26.625 | | 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)=24.787 E(kin)=54.378 temperature=3.754 | | Etotal =61.025 grad(E)=0.452 E(BOND)=54.786 E(ANGL)=50.094 | | E(DIHE)=7.502 E(IMPR)=9.636 E(VDW )=40.909 E(ELEC)=54.301 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=4.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2975.766 E(kin)=7233.870 temperature=499.348 | | Etotal =-10209.637 grad(E)=35.919 E(BOND)=2712.501 E(ANGL)=2226.794 | | E(DIHE)=1448.908 E(IMPR)=214.393 E(VDW )=477.168 E(ELEC)=-17329.469 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=24.678 | | 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 1450 steps ----------------------- | E(kin)+E(total)=374.889 E(kin)=65.200 temperature=4.501 | | Etotal =354.125 grad(E)=0.545 E(BOND)=68.043 E(ANGL)=72.598 | | E(DIHE)=22.476 E(IMPR)=17.309 E(VDW )=204.186 E(ELEC)=463.590 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=5.788 | | 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 629460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2712.422 E(kin)=7164.640 temperature=494.569 | | Etotal =-9877.062 grad(E)=36.007 E(BOND)=2744.245 E(ANGL)=2243.950 | | E(DIHE)=1427.371 E(IMPR)=224.405 E(VDW )=443.564 E(ELEC)=-16995.355 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=22.197 | | 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)=-2742.234 E(kin)=7231.579 temperature=499.190 | | Etotal =-9973.813 grad(E)=35.878 E(BOND)=2690.256 E(ANGL)=2216.476 | | E(DIHE)=1434.383 E(IMPR)=215.307 E(VDW )=385.289 E(ELEC)=-16954.811 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=24.601 | | 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)=18.798 E(kin)=72.207 temperature=4.984 | | Etotal =73.081 grad(E)=0.525 E(BOND)=59.008 E(ANGL)=53.825 | | E(DIHE)=3.965 E(IMPR)=4.462 E(VDW )=30.940 E(ELEC)=36.751 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=6.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2967.982 E(kin)=7233.794 temperature=499.343 | | Etotal =-10201.776 grad(E)=35.917 E(BOND)=2711.760 E(ANGL)=2226.450 | | E(DIHE)=1448.424 E(IMPR)=214.423 E(VDW )=474.105 E(ELEC)=-17316.980 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=24.676 | | 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 1500 steps ----------------------- | E(kin)+E(total)=370.980 E(kin)=65.447 temperature=4.518 | | Etotal =350.991 grad(E)=0.545 E(BOND)=67.879 E(ANGL)=72.075 | | E(DIHE)=22.264 E(IMPR)=17.039 E(VDW )=201.509 E(ELEC)=460.782 | | E(HARM)=0.000 E(CDIH)=4.857 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 626987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2713.614 E(kin)=7305.250 temperature=504.276 | | Etotal =-10018.864 grad(E)=35.230 E(BOND)=2604.225 E(ANGL)=2175.217 | | E(DIHE)=1421.677 E(IMPR)=221.576 E(VDW )=337.925 E(ELEC)=-16818.464 | | E(HARM)=0.000 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=24.647 | | 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)=-2718.734 E(kin)=7245.642 temperature=500.161 | | Etotal =-9964.376 grad(E)=35.846 E(BOND)=2671.474 E(ANGL)=2237.432 | | E(DIHE)=1423.086 E(IMPR)=218.073 E(VDW )=354.526 E(ELEC)=-16906.668 | | E(HARM)=0.000 E(CDIH)=15.254 E(NCS )=0.000 E(NOE )=22.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.360 E(kin)=64.837 temperature=4.476 | | Etotal =69.717 grad(E)=0.474 E(BOND)=54.835 E(ANGL)=49.851 | | E(DIHE)=6.678 E(IMPR)=4.136 E(VDW )=39.797 E(ELEC)=39.859 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2959.942 E(kin)=7234.176 temperature=499.369 | | Etotal =-10194.118 grad(E)=35.915 E(BOND)=2710.460 E(ANGL)=2226.805 | | E(DIHE)=1447.606 E(IMPR)=214.541 E(VDW )=470.248 E(ELEC)=-17303.744 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=24.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=367.630 E(kin)=65.461 temperature=4.519 | | Etotal =348.047 grad(E)=0.543 E(BOND)=67.872 E(ANGL)=71.492 | | E(DIHE)=22.387 E(IMPR)=16.790 E(VDW )=199.484 E(ELEC)=459.105 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=5.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2661.375 E(kin)=7229.864 temperature=499.072 | | Etotal =-9891.239 grad(E)=35.666 E(BOND)=2666.548 E(ANGL)=2223.676 | | E(DIHE)=1410.847 E(IMPR)=214.755 E(VDW )=330.284 E(ELEC)=-16767.749 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=23.929 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2710.031 E(kin)=7236.306 temperature=499.516 | | Etotal =-9946.337 grad(E)=35.885 E(BOND)=2671.704 E(ANGL)=2190.666 | | E(DIHE)=1420.933 E(IMPR)=213.033 E(VDW )=352.667 E(ELEC)=-16834.152 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=25.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.298 E(kin)=58.435 temperature=4.034 | | Etotal =64.716 grad(E)=0.441 E(BOND)=52.876 E(ANGL)=52.668 | | E(DIHE)=8.175 E(IMPR)=5.199 E(VDW )=29.505 E(ELEC)=47.097 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=5.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2952.132 E(kin)=7234.243 temperature=499.374 | | Etotal =-10186.375 grad(E)=35.914 E(BOND)=2709.249 E(ANGL)=2225.675 | | E(DIHE)=1446.773 E(IMPR)=214.494 E(VDW )=466.573 E(ELEC)=-17289.069 | | E(HARM)=0.000 E(CDIH)=15.306 E(NCS )=0.000 E(NOE )=24.625 | | 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 1600 steps ----------------------- | E(kin)+E(total)=364.461 E(kin)=65.254 temperature=4.504 | | Etotal =345.457 grad(E)=0.540 E(BOND)=67.790 E(ANGL)=71.258 | | E(DIHE)=22.564 E(IMPR)=16.553 E(VDW )=197.474 E(ELEC)=459.278 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=5.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2607.180 E(kin)=7366.011 temperature=508.470 | | Etotal =-9973.191 grad(E)=35.542 E(BOND)=2546.632 E(ANGL)=2183.909 | | E(DIHE)=1433.566 E(IMPR)=211.959 E(VDW )=336.934 E(ELEC)=-16738.112 | | E(HARM)=0.000 E(CDIH)=16.984 E(NCS )=0.000 E(NOE )=34.936 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2591.392 E(kin)=7239.301 temperature=499.723 | | Etotal =-9830.692 grad(E)=36.057 E(BOND)=2694.214 E(ANGL)=2250.082 | | E(DIHE)=1428.789 E(IMPR)=218.818 E(VDW )=275.060 E(ELEC)=-16735.607 | | E(HARM)=0.000 E(CDIH)=13.744 E(NCS )=0.000 E(NOE )=24.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.684 E(kin)=53.811 temperature=3.715 | | Etotal =57.220 grad(E)=0.375 E(BOND)=46.713 E(ANGL)=50.399 | | E(DIHE)=7.637 E(IMPR)=4.614 E(VDW )=34.516 E(ELEC)=32.017 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2941.201 E(kin)=7234.396 temperature=499.385 | | Etotal =-10175.597 grad(E)=35.918 E(BOND)=2708.793 E(ANGL)=2226.415 | | E(DIHE)=1446.228 E(IMPR)=214.625 E(VDW )=460.770 E(ELEC)=-17272.298 | | E(HARM)=0.000 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=24.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=364.219 E(kin)=64.942 temperature=4.483 | | Etotal =345.747 grad(E)=0.536 E(BOND)=67.298 E(ANGL)=70.840 | | E(DIHE)=22.471 E(IMPR)=16.337 E(VDW )=197.302 E(ELEC)=462.143 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2714.459 E(kin)=7230.240 temperature=499.098 | | Etotal =-9944.699 grad(E)=36.247 E(BOND)=2590.922 E(ANGL)=2296.321 | | E(DIHE)=1406.068 E(IMPR)=228.743 E(VDW )=370.536 E(ELEC)=-16883.305 | | E(HARM)=0.000 E(CDIH)=17.606 E(NCS )=0.000 E(NOE )=28.409 | | 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)=-2638.184 E(kin)=7256.291 temperature=500.896 | | Etotal =-9894.476 grad(E)=36.025 E(BOND)=2692.282 E(ANGL)=2225.217 | | E(DIHE)=1423.503 E(IMPR)=224.721 E(VDW )=384.005 E(ELEC)=-16886.468 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=28.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.195 E(kin)=68.228 temperature=4.710 | | Etotal =78.285 grad(E)=0.514 E(BOND)=67.775 E(ANGL)=47.259 | | E(DIHE)=10.682 E(IMPR)=4.221 E(VDW )=23.405 E(ELEC)=52.959 | | E(HARM)=0.000 E(CDIH)=3.466 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2932.288 E(kin)=7235.040 temperature=499.429 | | Etotal =-10167.328 grad(E)=35.922 E(BOND)=2708.308 E(ANGL)=2226.380 | | E(DIHE)=1445.559 E(IMPR)=214.922 E(VDW )=458.512 E(ELEC)=-17260.950 | | E(HARM)=0.000 E(CDIH)=15.227 E(NCS )=0.000 E(NOE )=24.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=362.492 E(kin)=65.147 temperature=4.497 | | Etotal =344.182 grad(E)=0.536 E(BOND)=67.370 E(ANGL)=70.259 | | E(DIHE)=22.544 E(IMPR)=16.202 E(VDW )=194.852 E(ELEC)=460.029 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=5.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2780.514 E(kin)=7169.484 temperature=494.904 | | Etotal =-9949.998 grad(E)=36.295 E(BOND)=2654.887 E(ANGL)=2254.708 | | E(DIHE)=1412.992 E(IMPR)=230.252 E(VDW )=415.592 E(ELEC)=-16953.328 | | E(HARM)=0.000 E(CDIH)=17.178 E(NCS )=0.000 E(NOE )=17.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2758.853 E(kin)=7249.754 temperature=500.445 | | Etotal =-10008.607 grad(E)=35.980 E(BOND)=2683.683 E(ANGL)=2221.486 | | E(DIHE)=1408.743 E(IMPR)=228.596 E(VDW )=406.941 E(ELEC)=-16996.655 | | E(HARM)=0.000 E(CDIH)=14.223 E(NCS )=0.000 E(NOE )=24.376 | | 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)=41.153 E(kin)=50.721 temperature=3.501 | | Etotal =62.246 grad(E)=0.342 E(BOND)=35.875 E(ANGL)=50.551 | | E(DIHE)=8.173 E(IMPR)=5.442 E(VDW )=17.706 E(ELEC)=49.197 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=4.484 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2927.333 E(kin)=7235.460 temperature=499.458 | | Etotal =-10162.793 grad(E)=35.923 E(BOND)=2707.604 E(ANGL)=2226.240 | | E(DIHE)=1444.508 E(IMPR)=215.312 E(VDW )=457.039 E(ELEC)=-17253.399 | | E(HARM)=0.000 E(CDIH)=15.198 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=358.510 E(kin)=64.825 temperature=4.475 | | Etotal =340.421 grad(E)=0.531 E(BOND)=66.803 E(ANGL)=69.778 | | E(DIHE)=23.092 E(IMPR)=16.156 E(VDW )=192.264 E(ELEC)=455.618 | | E(HARM)=0.000 E(CDIH)=4.799 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 622394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2667.806 E(kin)=7121.292 temperature=491.577 | | Etotal =-9789.098 grad(E)=36.827 E(BOND)=2745.927 E(ANGL)=2284.037 | | E(DIHE)=1428.026 E(IMPR)=225.623 E(VDW )=422.441 E(ELEC)=-16936.459 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2718.612 E(kin)=7229.316 temperature=499.034 | | Etotal =-9947.928 grad(E)=36.167 E(BOND)=2709.346 E(ANGL)=2222.234 | | E(DIHE)=1422.474 E(IMPR)=224.615 E(VDW )=463.186 E(ELEC)=-17030.409 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=26.107 | | 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)=22.370 E(kin)=45.509 temperature=3.141 | | Etotal =50.791 grad(E)=0.333 E(BOND)=33.999 E(ANGL)=33.660 | | E(DIHE)=6.994 E(IMPR)=8.477 E(VDW )=29.172 E(ELEC)=44.749 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=4.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2921.535 E(kin)=7235.290 temperature=499.446 | | Etotal =-10156.825 grad(E)=35.930 E(BOND)=2707.652 E(ANGL)=2226.129 | | E(DIHE)=1443.896 E(IMPR)=215.571 E(VDW )=457.209 E(ELEC)=-17247.204 | | E(HARM)=0.000 E(CDIH)=15.179 E(NCS )=0.000 E(NOE )=24.744 | | 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 1800 steps ----------------------- | E(kin)+E(total)=355.175 E(kin)=64.375 temperature=4.444 | | Etotal =337.618 grad(E)=0.528 E(BOND)=66.112 E(ANGL)=69.034 | | E(DIHE)=23.084 E(IMPR)=16.066 E(VDW )=189.640 E(ELEC)=450.800 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=5.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2667.837 E(kin)=7186.292 temperature=496.064 | | Etotal =-9854.129 grad(E)=36.534 E(BOND)=2731.330 E(ANGL)=2229.802 | | E(DIHE)=1435.069 E(IMPR)=220.447 E(VDW )=267.235 E(ELEC)=-16776.294 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=29.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2632.886 E(kin)=7244.773 temperature=500.101 | | Etotal =-9877.659 grad(E)=36.229 E(BOND)=2704.422 E(ANGL)=2228.162 | | E(DIHE)=1436.962 E(IMPR)=217.427 E(VDW )=368.605 E(ELEC)=-16877.675 | | E(HARM)=0.000 E(CDIH)=16.294 E(NCS )=0.000 E(NOE )=28.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.070 E(kin)=39.170 temperature=2.704 | | Etotal =46.084 grad(E)=0.247 E(BOND)=38.008 E(ANGL)=48.949 | | E(DIHE)=6.661 E(IMPR)=4.616 E(VDW )=50.826 E(ELEC)=62.825 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=3.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2913.734 E(kin)=7235.546 temperature=499.464 | | Etotal =-10149.280 grad(E)=35.938 E(BOND)=2707.565 E(ANGL)=2226.184 | | E(DIHE)=1443.708 E(IMPR)=215.621 E(VDW )=454.815 E(ELEC)=-17237.217 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=24.836 | | 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 1850 steps ----------------------- | E(kin)+E(total)=353.482 E(kin)=63.843 temperature=4.407 | | Etotal =336.173 grad(E)=0.525 E(BOND)=65.513 E(ANGL)=68.569 | | E(DIHE)=22.824 E(IMPR)=15.868 E(VDW )=187.797 E(ELEC)=448.804 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=5.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2655.169 E(kin)=7211.073 temperature=497.775 | | Etotal =-9866.242 grad(E)=36.247 E(BOND)=2675.249 E(ANGL)=2246.834 | | E(DIHE)=1429.076 E(IMPR)=234.858 E(VDW )=434.631 E(ELEC)=-16918.814 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=26.394 | | 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)=-2646.836 E(kin)=7241.231 temperature=499.856 | | Etotal =-9888.067 grad(E)=36.172 E(BOND)=2706.827 E(ANGL)=2196.031 | | E(DIHE)=1435.395 E(IMPR)=229.520 E(VDW )=304.473 E(ELEC)=-16797.947 | | E(HARM)=0.000 E(CDIH)=14.826 E(NCS )=0.000 E(NOE )=22.809 | | 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)=17.502 E(kin)=42.827 temperature=2.956 | | Etotal =45.561 grad(E)=0.322 E(BOND)=41.022 E(ANGL)=31.418 | | E(DIHE)=10.289 E(IMPR)=5.335 E(VDW )=52.677 E(ELEC)=56.667 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=2.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2906.710 E(kin)=7235.696 temperature=499.474 | | Etotal =-10142.406 grad(E)=35.944 E(BOND)=2707.546 E(ANGL)=2225.390 | | E(DIHE)=1443.489 E(IMPR)=215.987 E(VDW )=450.858 E(ELEC)=-17225.657 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=24.782 | | 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 1900 steps ----------------------- | E(kin)+E(total)=351.418 E(kin)=63.386 temperature=4.375 | | Etotal =334.426 grad(E)=0.522 E(BOND)=64.987 E(ANGL)=68.024 | | E(DIHE)=22.623 E(IMPR)=15.839 E(VDW )=187.060 E(ELEC)=448.501 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2674.731 E(kin)=7249.777 temperature=500.446 | | Etotal =-9924.508 grad(E)=36.326 E(BOND)=2687.911 E(ANGL)=2195.515 | | E(DIHE)=1405.128 E(IMPR)=215.540 E(VDW )=401.728 E(ELEC)=-16881.042 | | E(HARM)=0.000 E(CDIH)=20.420 E(NCS )=0.000 E(NOE )=30.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2697.952 E(kin)=7247.483 temperature=500.288 | | Etotal =-9945.435 grad(E)=36.114 E(BOND)=2696.251 E(ANGL)=2198.088 | | E(DIHE)=1425.171 E(IMPR)=222.533 E(VDW )=426.080 E(ELEC)=-16953.562 | | E(HARM)=0.000 E(CDIH)=13.595 E(NCS )=0.000 E(NOE )=26.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.993 E(kin)=41.988 temperature=2.898 | | Etotal =48.676 grad(E)=0.250 E(BOND)=36.823 E(ANGL)=41.167 | | E(DIHE)=9.103 E(IMPR)=10.727 E(VDW )=27.235 E(ELEC)=48.046 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=7.507 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2901.357 E(kin)=7235.998 temperature=499.495 | | Etotal =-10137.355 grad(E)=35.949 E(BOND)=2707.256 E(ANGL)=2224.690 | | E(DIHE)=1443.020 E(IMPR)=216.155 E(VDW )=450.223 E(ELEC)=-17218.681 | | E(HARM)=0.000 E(CDIH)=15.158 E(NCS )=0.000 E(NOE )=24.824 | | 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 1950 steps ----------------------- | E(kin)+E(total)=348.492 E(kin)=62.956 temperature=4.346 | | Etotal =331.667 grad(E)=0.518 E(BOND)=64.444 E(ANGL)=67.607 | | E(DIHE)=22.565 E(IMPR)=15.763 E(VDW )=184.740 E(ELEC)=444.865 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2596.468 E(kin)=7252.390 temperature=500.627 | | Etotal =-9848.858 grad(E)=36.467 E(BOND)=2698.070 E(ANGL)=2207.283 | | E(DIHE)=1421.371 E(IMPR)=203.228 E(VDW )=437.089 E(ELEC)=-16854.492 | | E(HARM)=0.000 E(CDIH)=17.167 E(NCS )=0.000 E(NOE )=21.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2655.187 E(kin)=7234.380 temperature=499.383 | | Etotal =-9889.567 grad(E)=36.194 E(BOND)=2706.463 E(ANGL)=2188.393 | | E(DIHE)=1414.322 E(IMPR)=218.291 E(VDW )=394.326 E(ELEC)=-16851.048 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=23.138 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.388 E(kin)=47.817 temperature=3.301 | | Etotal =54.871 grad(E)=0.237 E(BOND)=43.615 E(ANGL)=34.957 | | E(DIHE)=6.143 E(IMPR)=5.892 E(VDW )=30.667 E(ELEC)=36.049 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2895.203 E(kin)=7235.957 temperature=499.492 | | Etotal =-10131.161 grad(E)=35.955 E(BOND)=2707.236 E(ANGL)=2223.783 | | E(DIHE)=1442.302 E(IMPR)=216.208 E(VDW )=448.825 E(ELEC)=-17209.490 | | E(HARM)=0.000 E(CDIH)=15.193 E(NCS )=0.000 E(NOE )=24.782 | | 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 2000 steps ----------------------- | E(kin)+E(total)=346.279 E(kin)=62.623 temperature=4.323 | | Etotal =329.886 grad(E)=0.514 E(BOND)=64.006 E(ANGL)=67.224 | | E(DIHE)=22.748 E(IMPR)=15.596 E(VDW )=182.689 E(ELEC)=443.039 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=5.660 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.08421 -0.01282 -0.01020 ang. mom. [amu A/ps] : 29013.06360 -17711.09687 16342.18528 kin. ener. [Kcal/mol] : 2.13718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 620669 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)=-249.829 E(kin)=7216.874 temperature=498.175 | | Etotal =-7466.703 grad(E)=46.856 E(BOND)=3995.908 E(ANGL)=2262.729 | | E(DIHE)=2368.951 E(IMPR)=284.519 E(VDW )=437.089 E(ELEC)=-16854.492 | | E(HARM)=0.000 E(CDIH)=17.167 E(NCS )=0.000 E(NOE )=21.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1592.239 E(kin)=7138.753 temperature=492.782 | | Etotal =-8730.991 grad(E)=41.027 E(BOND)=2908.424 E(ANGL)=2161.573 | | E(DIHE)=2262.266 E(IMPR)=255.701 E(VDW )=362.310 E(ELEC)=-16723.095 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=31.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1309.437 E(kin)=7397.413 temperature=510.638 | | Etotal =-8706.850 grad(E)=40.628 E(BOND)=2909.927 E(ANGL)=2162.115 | | E(DIHE)=2287.664 E(IMPR)=258.863 E(VDW )=429.952 E(ELEC)=-16802.053 | | E(HARM)=0.000 E(CDIH)=16.812 E(NCS )=0.000 E(NOE )=29.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=329.358 E(kin)=240.217 temperature=16.582 | | Etotal =221.975 grad(E)=1.420 E(BOND)=150.525 E(ANGL)=72.556 | | E(DIHE)=30.447 E(IMPR)=8.004 E(VDW )=41.210 E(ELEC)=43.715 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=3.517 | | 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 620391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1672.017 E(kin)=7263.180 temperature=501.372 | | Etotal =-8935.197 grad(E)=39.797 E(BOND)=2745.440 E(ANGL)=2135.038 | | E(DIHE)=2287.344 E(IMPR)=263.192 E(VDW )=340.315 E(ELEC)=-16755.527 | | E(HARM)=0.000 E(CDIH)=22.961 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1639.682 E(kin)=7253.407 temperature=500.697 | | Etotal =-8893.089 grad(E)=40.124 E(BOND)=2829.266 E(ANGL)=2136.655 | | E(DIHE)=2274.629 E(IMPR)=253.697 E(VDW )=388.417 E(ELEC)=-16819.681 | | E(HARM)=0.000 E(CDIH)=17.389 E(NCS )=0.000 E(NOE )=26.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.791 E(kin)=64.633 temperature=4.462 | | Etotal =68.052 grad(E)=0.432 E(BOND)=49.782 E(ANGL)=44.629 | | E(DIHE)=9.114 E(IMPR)=7.729 E(VDW )=34.600 E(ELEC)=28.732 | | E(HARM)=0.000 E(CDIH)=4.557 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1474.560 E(kin)=7325.410 temperature=505.667 | | Etotal =-8799.970 grad(E)=40.376 E(BOND)=2869.596 E(ANGL)=2149.385 | | E(DIHE)=2281.147 E(IMPR)=256.280 E(VDW )=409.184 E(ELEC)=-16810.867 | | E(HARM)=0.000 E(CDIH)=17.101 E(NCS )=0.000 E(NOE )=28.204 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=286.214 E(kin)=190.066 temperature=13.120 | | Etotal =188.741 grad(E)=1.079 E(BOND)=119.141 E(ANGL)=61.564 | | E(DIHE)=23.399 E(IMPR)=8.281 E(VDW )=43.347 E(ELEC)=38.026 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=3.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1709.023 E(kin)=7340.952 temperature=506.740 | | Etotal =-9049.974 grad(E)=39.677 E(BOND)=2775.955 E(ANGL)=2062.128 | | E(DIHE)=2270.973 E(IMPR)=250.203 E(VDW )=494.431 E(ELEC)=-16946.645 | | E(HARM)=0.000 E(CDIH)=9.263 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)=-1694.101 E(kin)=7251.209 temperature=500.545 | | Etotal =-8945.310 grad(E)=39.954 E(BOND)=2809.152 E(ANGL)=2138.184 | | E(DIHE)=2266.853 E(IMPR)=257.300 E(VDW )=379.378 E(ELEC)=-16840.076 | | E(HARM)=0.000 E(CDIH)=14.668 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)=18.347 E(kin)=62.278 temperature=4.299 | | Etotal =62.868 grad(E)=0.351 E(BOND)=57.989 E(ANGL)=47.718 | | E(DIHE)=12.888 E(IMPR)=5.124 E(VDW )=48.322 E(ELEC)=53.852 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=6.414 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1547.740 E(kin)=7300.676 temperature=503.960 | | Etotal =-8848.417 grad(E)=40.235 E(BOND)=2849.448 E(ANGL)=2145.651 | | E(DIHE)=2276.382 E(IMPR)=256.620 E(VDW )=399.249 E(ELEC)=-16820.603 | | E(HARM)=0.000 E(CDIH)=16.290 E(NCS )=0.000 E(NOE )=28.546 | | 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 150 steps ----------------------- | E(kin)+E(total)=255.803 E(kin)=163.095 temperature=11.258 | | Etotal =172.512 grad(E)=0.926 E(BOND)=106.751 E(ANGL)=57.564 | | E(DIHE)=21.582 E(IMPR)=7.396 E(VDW )=47.206 E(ELEC)=46.046 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=4.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1661.955 E(kin)=7243.694 temperature=500.026 | | Etotal =-8905.649 grad(E)=39.882 E(BOND)=2835.893 E(ANGL)=2152.635 | | E(DIHE)=2244.551 E(IMPR)=259.205 E(VDW )=335.777 E(ELEC)=-16777.279 | | E(HARM)=0.000 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=31.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1696.589 E(kin)=7235.504 temperature=499.461 | | Etotal =-8932.093 grad(E)=39.838 E(BOND)=2793.484 E(ANGL)=2147.107 | | E(DIHE)=2268.129 E(IMPR)=260.757 E(VDW )=425.943 E(ELEC)=-16866.232 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=25.085 | | 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)=25.117 E(kin)=69.001 temperature=4.763 | | Etotal =73.027 grad(E)=0.478 E(BOND)=57.639 E(ANGL)=55.182 | | E(DIHE)=14.566 E(IMPR)=7.812 E(VDW )=62.581 E(ELEC)=94.868 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=5.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1584.952 E(kin)=7284.383 temperature=502.835 | | Etotal =-8869.336 grad(E)=40.136 E(BOND)=2835.457 E(ANGL)=2146.015 | | E(DIHE)=2274.319 E(IMPR)=257.654 E(VDW )=405.922 E(ELEC)=-16832.010 | | E(HARM)=0.000 E(CDIH)=15.626 E(NCS )=0.000 E(NOE )=27.681 | | 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 200 steps ----------------------- | E(kin)+E(total)=231.059 E(kin)=148.110 temperature=10.224 | | Etotal =158.007 grad(E)=0.854 E(BOND)=99.823 E(ANGL)=56.981 | | E(DIHE)=20.375 E(IMPR)=7.713 E(VDW )=52.764 E(ELEC)=65.042 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=5.237 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.03932 -0.06042 0.09150 ang. mom. [amu A/ps] : 43938.56969 55803.40484 -12428.03999 kin. ener. [Kcal/mol] : 3.94018 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-1945.705 E(kin)=6866.469 temperature=473.987 | | Etotal =-8812.173 grad(E)=39.079 E(BOND)=2766.607 E(ANGL)=2211.716 | | E(DIHE)=2244.551 E(IMPR)=362.888 E(VDW )=335.777 E(ELEC)=-16777.279 | | E(HARM)=0.000 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=31.173 | | 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 619121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2306.527 E(kin)=6973.694 temperature=481.389 | | Etotal =-9280.221 grad(E)=36.546 E(BOND)=2461.345 E(ANGL)=1975.686 | | E(DIHE)=2269.393 E(IMPR)=304.588 E(VDW )=346.895 E(ELEC)=-16681.789 | | E(HARM)=0.000 E(CDIH)=7.491 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2269.289 E(kin)=6923.432 temperature=477.919 | | Etotal =-9192.721 grad(E)=36.918 E(BOND)=2492.931 E(ANGL)=2031.649 | | E(DIHE)=2267.570 E(IMPR)=318.400 E(VDW )=375.896 E(ELEC)=-16716.502 | | E(HARM)=0.000 E(CDIH)=12.918 E(NCS )=0.000 E(NOE )=24.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.959 E(kin)=95.462 temperature=6.590 | | Etotal =68.986 grad(E)=0.511 E(BOND)=66.346 E(ANGL)=45.740 | | E(DIHE)=14.789 E(IMPR)=13.421 E(VDW )=24.370 E(ELEC)=51.608 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2400.522 E(kin)=6840.729 temperature=472.210 | | Etotal =-9241.251 grad(E)=37.108 E(BOND)=2446.676 E(ANGL)=2005.176 | | E(DIHE)=2286.044 E(IMPR)=285.401 E(VDW )=265.636 E(ELEC)=-16563.541 | | E(HARM)=0.000 E(CDIH)=10.333 E(NCS )=0.000 E(NOE )=23.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.239 E(kin)=6891.737 temperature=475.731 | | Etotal =-9258.975 grad(E)=36.753 E(BOND)=2466.495 E(ANGL)=1990.255 | | E(DIHE)=2271.610 E(IMPR)=294.367 E(VDW )=318.429 E(ELEC)=-16638.720 | | E(HARM)=0.000 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=24.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.398 E(kin)=39.290 temperature=2.712 | | Etotal =45.275 grad(E)=0.290 E(BOND)=52.845 E(ANGL)=38.712 | | E(DIHE)=11.475 E(IMPR)=11.253 E(VDW )=27.841 E(ELEC)=53.014 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2318.264 E(kin)=6907.584 temperature=476.825 | | Etotal =-9225.848 grad(E)=36.835 E(BOND)=2479.713 E(ANGL)=2010.952 | | E(DIHE)=2269.590 E(IMPR)=306.383 E(VDW )=347.162 E(ELEC)=-16677.611 | | E(HARM)=0.000 E(CDIH)=13.333 E(NCS )=0.000 E(NOE )=24.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=82.041 E(kin)=74.696 temperature=5.156 | | Etotal =67.096 grad(E)=0.424 E(BOND)=61.416 E(ANGL)=47.157 | | E(DIHE)=13.389 E(IMPR)=17.256 E(VDW )=38.861 E(ELEC)=65.188 | | E(HARM)=0.000 E(CDIH)=3.775 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 | ------------------------------------------------------------------------------- NBONDS: found 617085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2435.242 E(kin)=6803.315 temperature=469.627 | | Etotal =-9238.557 grad(E)=37.053 E(BOND)=2482.814 E(ANGL)=2029.275 | | E(DIHE)=2288.859 E(IMPR)=261.761 E(VDW )=240.645 E(ELEC)=-16585.971 | | E(HARM)=0.000 E(CDIH)=16.354 E(NCS )=0.000 E(NOE )=27.707 | | 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)=-2388.044 E(kin)=6885.003 temperature=475.266 | | Etotal =-9273.048 grad(E)=36.657 E(BOND)=2449.315 E(ANGL)=2004.985 | | E(DIHE)=2267.836 E(IMPR)=285.678 E(VDW )=249.445 E(ELEC)=-16570.361 | | E(HARM)=0.000 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=26.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.107 E(kin)=51.820 temperature=3.577 | | Etotal =66.449 grad(E)=0.353 E(BOND)=47.935 E(ANGL)=34.246 | | E(DIHE)=12.160 E(IMPR)=13.075 E(VDW )=15.546 E(ELEC)=42.988 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=3.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2341.524 E(kin)=6900.057 temperature=476.305 | | Etotal =-9241.581 grad(E)=36.776 E(BOND)=2469.580 E(ANGL)=2008.963 | | E(DIHE)=2269.005 E(IMPR)=299.482 E(VDW )=314.590 E(ELEC)=-16641.861 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=25.303 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=78.487 E(kin)=68.761 temperature=4.747 | | Etotal =70.485 grad(E)=0.410 E(BOND)=59.041 E(ANGL)=43.375 | | E(DIHE)=13.019 E(IMPR)=18.729 E(VDW )=56.650 E(ELEC)=77.493 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2357.363 E(kin)=6861.034 temperature=473.612 | | Etotal =-9218.397 grad(E)=36.965 E(BOND)=2477.416 E(ANGL)=2013.924 | | E(DIHE)=2278.995 E(IMPR)=276.802 E(VDW )=459.499 E(ELEC)=-16763.924 | | E(HARM)=0.000 E(CDIH)=15.852 E(NCS )=0.000 E(NOE )=23.038 | | 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)=-2377.627 E(kin)=6872.528 temperature=474.405 | | Etotal =-9250.155 grad(E)=36.639 E(BOND)=2457.969 E(ANGL)=2012.680 | | E(DIHE)=2276.397 E(IMPR)=276.957 E(VDW )=319.048 E(ELEC)=-16634.859 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=28.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.047 E(kin)=41.169 temperature=2.842 | | Etotal =50.899 grad(E)=0.307 E(BOND)=40.862 E(ANGL)=37.593 | | E(DIHE)=12.146 E(IMPR)=9.769 E(VDW )=56.877 E(ELEC)=61.427 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2350.550 E(kin)=6893.175 temperature=475.830 | | Etotal =-9243.725 grad(E)=36.742 E(BOND)=2466.678 E(ANGL)=2009.892 | | E(DIHE)=2270.853 E(IMPR)=293.850 E(VDW )=315.704 E(ELEC)=-16640.111 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=26.162 | | 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)=72.037 E(kin)=64.124 temperature=4.426 | | Etotal =66.239 grad(E)=0.391 E(BOND)=55.291 E(ANGL)=42.035 | | E(DIHE)=13.200 E(IMPR)=19.546 E(VDW )=56.740 E(ELEC)=73.867 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=4.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.06187 0.04448 -0.02198 ang. mom. [amu A/ps] : 71764.54228 -56236.35024 309019.10698 kin. ener. [Kcal/mol] : 1.82657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-2580.243 E(kin)=6517.772 temperature=449.917 | | Etotal =-9098.015 grad(E)=36.468 E(BOND)=2427.916 E(ANGL)=2073.084 | | E(DIHE)=2278.995 E(IMPR)=387.523 E(VDW )=459.499 E(ELEC)=-16763.924 | | E(HARM)=0.000 E(CDIH)=15.852 E(NCS )=0.000 E(NOE )=23.038 | | 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 617320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2974.476 E(kin)=6557.933 temperature=452.689 | | Etotal =-9532.409 grad(E)=34.905 E(BOND)=2237.084 E(ANGL)=1869.681 | | E(DIHE)=2263.072 E(IMPR)=305.812 E(VDW )=392.699 E(ELEC)=-16642.638 | | E(HARM)=0.000 E(CDIH)=16.967 E(NCS )=0.000 E(NOE )=24.914 | | 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)=-2900.229 E(kin)=6566.637 temperature=453.290 | | Etotal =-9466.866 grad(E)=34.916 E(BOND)=2278.112 E(ANGL)=1909.889 | | E(DIHE)=2260.893 E(IMPR)=336.026 E(VDW )=432.502 E(ELEC)=-16721.411 | | E(HARM)=0.000 E(CDIH)=11.717 E(NCS )=0.000 E(NOE )=25.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.679 E(kin)=89.637 temperature=6.188 | | Etotal =68.525 grad(E)=0.409 E(BOND)=57.132 E(ANGL)=60.576 | | E(DIHE)=8.002 E(IMPR)=15.979 E(VDW )=37.013 E(ELEC)=76.676 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=5.197 | | 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 617562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3044.172 E(kin)=6499.564 temperature=448.660 | | Etotal =-9543.736 grad(E)=34.918 E(BOND)=2300.591 E(ANGL)=1828.847 | | E(DIHE)=2271.597 E(IMPR)=307.294 E(VDW )=378.889 E(ELEC)=-16679.991 | | E(HARM)=0.000 E(CDIH)=18.959 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3016.484 E(kin)=6526.490 temperature=450.518 | | Etotal =-9542.974 grad(E)=34.768 E(BOND)=2253.730 E(ANGL)=1847.485 | | E(DIHE)=2264.065 E(IMPR)=311.242 E(VDW )=355.366 E(ELEC)=-16622.285 | | E(HARM)=0.000 E(CDIH)=18.198 E(NCS )=0.000 E(NOE )=29.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.281 E(kin)=45.094 temperature=3.113 | | Etotal =58.557 grad(E)=0.321 E(BOND)=42.154 E(ANGL)=39.193 | | E(DIHE)=10.407 E(IMPR)=5.794 E(VDW )=19.196 E(ELEC)=40.101 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=3.210 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2958.356 E(kin)=6546.564 temperature=451.904 | | Etotal =-9504.920 grad(E)=34.842 E(BOND)=2265.921 E(ANGL)=1878.687 | | E(DIHE)=2262.479 E(IMPR)=323.634 E(VDW )=393.934 E(ELEC)=-16671.848 | | E(HARM)=0.000 E(CDIH)=14.958 E(NCS )=0.000 E(NOE )=27.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.421 E(kin)=73.737 temperature=5.090 | | Etotal =74.232 grad(E)=0.375 E(BOND)=51.663 E(ANGL)=59.803 | | E(DIHE)=9.417 E(IMPR)=17.263 E(VDW )=48.546 E(ELEC)=78.741 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=4.723 | | 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 617456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3069.580 E(kin)=6516.353 temperature=449.819 | | Etotal =-9585.932 grad(E)=34.688 E(BOND)=2249.771 E(ANGL)=1880.890 | | E(DIHE)=2257.076 E(IMPR)=330.234 E(VDW )=360.594 E(ELEC)=-16697.565 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=19.511 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3055.158 E(kin)=6521.671 temperature=450.186 | | Etotal =-9576.829 grad(E)=34.678 E(BOND)=2254.587 E(ANGL)=1862.507 | | E(DIHE)=2264.119 E(IMPR)=319.766 E(VDW )=362.343 E(ELEC)=-16677.936 | | E(HARM)=0.000 E(CDIH)=13.809 E(NCS )=0.000 E(NOE )=23.976 | | 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)=13.033 E(kin)=46.571 temperature=3.215 | | Etotal =46.616 grad(E)=0.292 E(BOND)=52.464 E(ANGL)=34.971 | | E(DIHE)=10.029 E(IMPR)=9.427 E(VDW )=15.372 E(ELEC)=44.954 | | E(HARM)=0.000 E(CDIH)=3.704 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 150 steps ----------------------------- | E(kin)+E(total)=-2990.623 E(kin)=6538.266 temperature=451.331 | | Etotal =-9528.890 grad(E)=34.787 E(BOND)=2262.143 E(ANGL)=1873.293 | | E(DIHE)=2263.026 E(IMPR)=322.345 E(VDW )=383.404 E(ELEC)=-16673.877 | | E(HARM)=0.000 E(CDIH)=14.575 E(NCS )=0.000 E(NOE )=26.202 | | 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 150 steps ----------------------- | E(kin)+E(total)=89.204 E(kin)=66.973 temperature=4.623 | | Etotal =74.478 grad(E)=0.358 E(BOND)=52.206 E(ANGL)=53.386 | | E(DIHE)=9.657 E(IMPR)=15.219 E(VDW )=43.263 E(ELEC)=69.392 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=4.502 | | 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 618514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3057.591 E(kin)=6465.306 temperature=446.295 | | Etotal =-9522.897 grad(E)=34.903 E(BOND)=2347.524 E(ANGL)=1822.620 | | E(DIHE)=2263.679 E(IMPR)=336.363 E(VDW )=427.871 E(ELEC)=-16751.570 | | E(HARM)=0.000 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=17.582 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3010.609 E(kin)=6517.418 temperature=449.892 | | Etotal =-9528.027 grad(E)=34.728 E(BOND)=2257.561 E(ANGL)=1889.903 | | E(DIHE)=2264.945 E(IMPR)=348.545 E(VDW )=375.261 E(ELEC)=-16699.467 | | E(HARM)=0.000 E(CDIH)=12.788 E(NCS )=0.000 E(NOE )=22.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.397 E(kin)=47.733 temperature=3.295 | | Etotal =52.251 grad(E)=0.322 E(BOND)=42.161 E(ANGL)=44.782 | | E(DIHE)=9.895 E(IMPR)=13.843 E(VDW )=66.809 E(ELEC)=78.587 | | E(HARM)=0.000 E(CDIH)=3.472 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 200 steps ----------------------------- | E(kin)+E(total)=-2995.620 E(kin)=6533.054 temperature=450.972 | | Etotal =-9528.674 grad(E)=34.772 E(BOND)=2260.997 E(ANGL)=1877.446 | | E(DIHE)=2263.506 E(IMPR)=328.895 E(VDW )=381.368 E(ELEC)=-16680.275 | | E(HARM)=0.000 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=25.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.022 E(kin)=63.365 temperature=4.374 | | Etotal =69.591 grad(E)=0.350 E(BOND)=49.924 E(ANGL)=51.871 | | E(DIHE)=9.752 E(IMPR)=18.717 E(VDW )=50.319 E(ELEC)=72.651 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=4.405 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.03942 -0.05964 0.03115 ang. mom. [amu A/ps] : -75271.40686 -55746.56790 -347.58619 kin. ener. [Kcal/mol] : 1.76587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-3278.577 E(kin)=6099.923 temperature=421.073 | | Etotal =-9378.500 grad(E)=34.552 E(BOND)=2303.784 E(ANGL)=1876.212 | | E(DIHE)=2263.679 E(IMPR)=470.909 E(VDW )=427.871 E(ELEC)=-16751.570 | | E(HARM)=0.000 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=17.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3649.020 E(kin)=6163.366 temperature=425.452 | | Etotal =-9812.387 grad(E)=33.402 E(BOND)=2139.954 E(ANGL)=1715.516 | | E(DIHE)=2269.968 E(IMPR)=346.771 E(VDW )=373.190 E(ELEC)=-16694.611 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=24.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3523.305 E(kin)=6202.822 temperature=428.176 | | Etotal =-9726.128 grad(E)=33.340 E(BOND)=2142.063 E(ANGL)=1758.492 | | E(DIHE)=2259.603 E(IMPR)=373.412 E(VDW )=372.777 E(ELEC)=-16671.249 | | E(HARM)=0.000 E(CDIH)=13.071 E(NCS )=0.000 E(NOE )=25.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.986 E(kin)=51.538 temperature=3.558 | | Etotal =93.311 grad(E)=0.314 E(BOND)=41.560 E(ANGL)=50.943 | | E(DIHE)=8.069 E(IMPR)=33.834 E(VDW )=45.494 E(ELEC)=40.176 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=2.777 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3721.824 E(kin)=6217.170 temperature=429.166 | | Etotal =-9938.994 grad(E)=32.806 E(BOND)=2153.607 E(ANGL)=1696.953 | | E(DIHE)=2271.564 E(IMPR)=344.358 E(VDW )=405.686 E(ELEC)=-16838.285 | | E(HARM)=0.000 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=18.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3673.694 E(kin)=6166.135 temperature=425.643 | | Etotal =-9839.830 grad(E)=33.134 E(BOND)=2121.210 E(ANGL)=1751.304 | | E(DIHE)=2267.483 E(IMPR)=351.994 E(VDW )=381.964 E(ELEC)=-16750.298 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=23.232 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.092 E(kin)=45.785 temperature=3.160 | | Etotal =57.023 grad(E)=0.349 E(BOND)=39.430 E(ANGL)=36.480 | | E(DIHE)=5.227 E(IMPR)=10.265 E(VDW )=12.261 E(ELEC)=43.072 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=3.840 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3598.500 E(kin)=6184.479 temperature=426.910 | | Etotal =-9782.979 grad(E)=33.237 E(BOND)=2131.637 E(ANGL)=1754.898 | | E(DIHE)=2263.543 E(IMPR)=362.703 E(VDW )=377.371 E(ELEC)=-16710.774 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=24.467 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.754 E(kin)=52.084 temperature=3.595 | | Etotal =95.976 grad(E)=0.348 E(BOND)=41.829 E(ANGL)=44.451 | | E(DIHE)=7.858 E(IMPR)=27.198 E(VDW )=33.632 E(ELEC)=57.418 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3811.007 E(kin)=6234.258 temperature=430.346 | | Etotal =-10045.266 grad(E)=32.507 E(BOND)=2085.767 E(ANGL)=1664.228 | | E(DIHE)=2260.288 E(IMPR)=326.049 E(VDW )=430.159 E(ELEC)=-16851.554 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=30.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3768.754 E(kin)=6168.123 temperature=425.781 | | Etotal =-9936.878 grad(E)=32.964 E(BOND)=2109.904 E(ANGL)=1750.779 | | E(DIHE)=2251.555 E(IMPR)=336.416 E(VDW )=476.132 E(ELEC)=-16899.724 | | E(HARM)=0.000 E(CDIH)=11.751 E(NCS )=0.000 E(NOE )=26.309 | | 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)=20.691 E(kin)=37.902 temperature=2.616 | | Etotal =43.277 grad(E)=0.255 E(BOND)=37.749 E(ANGL)=36.210 | | E(DIHE)=6.421 E(IMPR)=10.855 E(VDW )=28.041 E(ELEC)=38.504 | | E(HARM)=0.000 E(CDIH)=3.281 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3655.251 E(kin)=6179.027 temperature=426.533 | | Etotal =-9834.278 grad(E)=33.146 E(BOND)=2124.392 E(ANGL)=1753.525 | | E(DIHE)=2259.547 E(IMPR)=353.941 E(VDW )=410.291 E(ELEC)=-16773.757 | | E(HARM)=0.000 E(CDIH)=12.701 E(NCS )=0.000 E(NOE )=25.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.892 E(kin)=48.443 temperature=3.344 | | Etotal =109.674 grad(E)=0.345 E(BOND)=41.790 E(ANGL)=41.930 | | E(DIHE)=9.319 E(IMPR)=26.191 E(VDW )=56.424 E(ELEC)=103.082 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=4.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3811.021 E(kin)=6209.903 temperature=428.665 | | Etotal =-10020.924 grad(E)=32.421 E(BOND)=2090.320 E(ANGL)=1677.692 | | E(DIHE)=2274.763 E(IMPR)=339.514 E(VDW )=324.717 E(ELEC)=-16764.333 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=28.709 | | 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)=-3822.742 E(kin)=6155.857 temperature=424.934 | | Etotal =-9978.599 grad(E)=32.904 E(BOND)=2099.443 E(ANGL)=1739.865 | | E(DIHE)=2265.880 E(IMPR)=341.837 E(VDW )=359.367 E(ELEC)=-16822.756 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=27.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.764 E(kin)=36.557 temperature=2.524 | | Etotal =38.399 grad(E)=0.308 E(BOND)=29.832 E(ANGL)=32.404 | | E(DIHE)=9.576 E(IMPR)=11.137 E(VDW )=24.230 E(ELEC)=35.767 | | E(HARM)=0.000 E(CDIH)=2.810 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3697.124 E(kin)=6173.234 temperature=426.133 | | Etotal =-9870.358 grad(E)=33.086 E(BOND)=2118.155 E(ANGL)=1750.110 | | E(DIHE)=2261.130 E(IMPR)=350.915 E(VDW )=397.560 E(ELEC)=-16786.007 | | E(HARM)=0.000 E(CDIH)=12.019 E(NCS )=0.000 E(NOE )=25.759 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.522 E(kin)=46.849 temperature=3.234 | | Etotal =115.305 grad(E)=0.352 E(BOND)=40.608 E(ANGL)=40.200 | | E(DIHE)=9.776 E(IMPR)=23.937 E(VDW )=54.962 E(ELEC)=93.485 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=4.246 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.03827 0.02383 0.00141 ang. mom. [amu A/ps] : 11072.17571 245862.01912 138754.76121 kin. ener. [Kcal/mol] : 0.59081 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-4069.676 E(kin)=5807.335 temperature=400.876 | | Etotal =-9877.011 grad(E)=32.130 E(BOND)=2050.895 E(ANGL)=1725.225 | | E(DIHE)=2274.763 E(IMPR)=475.319 E(VDW )=324.717 E(ELEC)=-16764.333 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=28.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4372.779 E(kin)=5848.358 temperature=403.708 | | Etotal =-10221.137 grad(E)=31.728 E(BOND)=1980.456 E(ANGL)=1632.840 | | E(DIHE)=2263.901 E(IMPR)=344.394 E(VDW )=397.942 E(ELEC)=-16882.797 | | E(HARM)=0.000 E(CDIH)=12.003 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4255.066 E(kin)=5832.703 temperature=402.627 | | Etotal =-10087.769 grad(E)=32.000 E(BOND)=2015.831 E(ANGL)=1681.972 | | E(DIHE)=2261.526 E(IMPR)=375.382 E(VDW )=331.770 E(ELEC)=-16791.446 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=26.547 | | 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)=90.223 E(kin)=39.505 temperature=2.727 | | Etotal =81.753 grad(E)=0.235 E(BOND)=38.291 E(ANGL)=33.462 | | E(DIHE)=11.948 E(IMPR)=32.324 E(VDW )=32.181 E(ELEC)=47.713 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=3.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4494.507 E(kin)=5802.354 temperature=400.532 | | Etotal =-10296.861 grad(E)=31.775 E(BOND)=2004.451 E(ANGL)=1646.507 | | E(DIHE)=2273.601 E(IMPR)=347.840 E(VDW )=412.878 E(ELEC)=-17017.824 | | E(HARM)=0.000 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=20.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4457.173 E(kin)=5809.513 temperature=401.026 | | Etotal =-10266.686 grad(E)=31.665 E(BOND)=1986.495 E(ANGL)=1648.403 | | E(DIHE)=2257.017 E(IMPR)=348.611 E(VDW )=431.075 E(ELEC)=-16980.221 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=25.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.223 E(kin)=33.082 temperature=2.284 | | Etotal =32.763 grad(E)=0.179 E(BOND)=24.137 E(ANGL)=18.100 | | E(DIHE)=8.258 E(IMPR)=15.292 E(VDW )=49.177 E(ELEC)=43.691 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=4.473 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4356.120 E(kin)=5821.108 temperature=401.826 | | Etotal =-10177.228 grad(E)=31.832 E(BOND)=2001.163 E(ANGL)=1665.187 | | E(DIHE)=2259.271 E(IMPR)=361.996 E(VDW )=381.422 E(ELEC)=-16885.834 | | E(HARM)=0.000 E(CDIH)=13.509 E(NCS )=0.000 E(NOE )=26.057 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.048 E(kin)=38.236 temperature=2.639 | | Etotal =109.002 grad(E)=0.268 E(BOND)=35.208 E(ANGL)=31.708 | | E(DIHE)=10.515 E(IMPR)=28.610 E(VDW )=64.748 E(ELEC)=104.889 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4434.438 E(kin)=5823.869 temperature=402.017 | | Etotal =-10258.307 grad(E)=31.963 E(BOND)=1981.780 E(ANGL)=1666.284 | | E(DIHE)=2255.393 E(IMPR)=363.460 E(VDW )=452.608 E(ELEC)=-17016.200 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=25.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4488.904 E(kin)=5788.005 temperature=399.541 | | Etotal =-10276.908 grad(E)=31.626 E(BOND)=1987.181 E(ANGL)=1649.630 | | E(DIHE)=2254.592 E(IMPR)=358.707 E(VDW )=485.196 E(ELEC)=-17052.473 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=26.213 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.987 E(kin)=42.934 temperature=2.964 | | Etotal =51.839 grad(E)=0.246 E(BOND)=37.413 E(ANGL)=32.066 | | E(DIHE)=8.613 E(IMPR)=11.743 E(VDW )=31.145 E(ELEC)=41.954 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4400.381 E(kin)=5810.073 temperature=401.065 | | Etotal =-10210.454 grad(E)=31.764 E(BOND)=1996.502 E(ANGL)=1660.001 | | E(DIHE)=2257.711 E(IMPR)=360.900 E(VDW )=416.014 E(ELEC)=-16941.380 | | E(HARM)=0.000 E(CDIH)=13.689 E(NCS )=0.000 E(NOE )=26.109 | | 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 150 steps ----------------------- | E(kin)+E(total)=118.349 E(kin)=42.809 temperature=2.955 | | Etotal =104.999 grad(E)=0.278 E(BOND)=36.557 E(ANGL)=32.662 | | E(DIHE)=10.164 E(IMPR)=24.373 E(VDW )=74.238 E(ELEC)=118.710 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=3.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4515.577 E(kin)=5800.946 temperature=400.435 | | Etotal =-10316.523 grad(E)=31.671 E(BOND)=2006.040 E(ANGL)=1602.931 | | E(DIHE)=2251.985 E(IMPR)=359.745 E(VDW )=392.019 E(ELEC)=-16961.870 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=17.202 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4508.284 E(kin)=5803.088 temperature=400.583 | | Etotal =-10311.372 grad(E)=31.610 E(BOND)=1978.532 E(ANGL)=1635.760 | | E(DIHE)=2247.531 E(IMPR)=356.830 E(VDW )=418.237 E(ELEC)=-16984.701 | | E(HARM)=0.000 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=24.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.974 E(kin)=41.269 temperature=2.849 | | Etotal =52.973 grad(E)=0.202 E(BOND)=35.222 E(ANGL)=17.084 | | E(DIHE)=7.186 E(IMPR)=7.319 E(VDW )=30.618 E(ELEC)=42.455 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=5.454 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4427.357 E(kin)=5808.327 temperature=400.944 | | Etotal =-10235.684 grad(E)=31.725 E(BOND)=1992.010 E(ANGL)=1653.941 | | E(DIHE)=2255.166 E(IMPR)=359.882 E(VDW )=416.569 E(ELEC)=-16952.210 | | E(HARM)=0.000 E(CDIH)=13.284 E(NCS )=0.000 E(NOE )=25.674 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.767 E(kin)=42.537 temperature=2.936 | | Etotal =104.305 grad(E)=0.270 E(BOND)=37.054 E(ANGL)=31.357 | | E(DIHE)=10.479 E(IMPR)=21.495 E(VDW )=66.097 E(ELEC)=106.637 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=4.391 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.03397 -0.01228 -0.01017 ang. mom. [amu A/ps] : 136788.30837-144225.86787 -23506.47317 kin. ener. [Kcal/mol] : 0.40894 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-4796.951 E(kin)=5364.443 temperature=370.303 | | Etotal =-10161.393 grad(E)=31.468 E(BOND)=1967.899 E(ANGL)=1652.303 | | E(DIHE)=2251.985 E(IMPR)=503.643 E(VDW )=392.019 E(ELEC)=-16961.870 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=17.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5066.571 E(kin)=5504.367 temperature=379.962 | | Etotal =-10570.939 grad(E)=30.799 E(BOND)=1901.483 E(ANGL)=1543.894 | | E(DIHE)=2247.130 E(IMPR)=350.804 E(VDW )=469.428 E(ELEC)=-17120.188 | | E(HARM)=0.000 E(CDIH)=8.596 E(NCS )=0.000 E(NOE )=27.914 | | 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)=-4960.463 E(kin)=5468.566 temperature=377.491 | | Etotal =-10429.028 grad(E)=30.819 E(BOND)=1891.263 E(ANGL)=1591.455 | | E(DIHE)=2251.841 E(IMPR)=398.067 E(VDW )=456.870 E(ELEC)=-17055.552 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=25.357 | | 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)=88.776 E(kin)=39.024 temperature=2.694 | | Etotal =84.786 grad(E)=0.208 E(BOND)=37.418 E(ANGL)=39.186 | | E(DIHE)=6.232 E(IMPR)=38.530 E(VDW )=41.181 E(ELEC)=76.341 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5344.721 E(kin)=5445.452 temperature=375.895 | | Etotal =-10790.173 grad(E)=30.110 E(BOND)=1848.279 E(ANGL)=1484.532 | | E(DIHE)=2248.240 E(IMPR)=344.396 E(VDW )=569.750 E(ELEC)=-17326.288 | | E(HARM)=0.000 E(CDIH)=12.185 E(NCS )=0.000 E(NOE )=28.734 | | 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)=-5259.149 E(kin)=5464.019 temperature=377.177 | | Etotal =-10723.168 grad(E)=30.455 E(BOND)=1872.510 E(ANGL)=1534.709 | | E(DIHE)=2243.063 E(IMPR)=337.528 E(VDW )=566.670 E(ELEC)=-17313.465 | | E(HARM)=0.000 E(CDIH)=11.059 E(NCS )=0.000 E(NOE )=24.758 | | 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)=80.096 E(kin)=39.144 temperature=2.702 | | Etotal =67.595 grad(E)=0.234 E(BOND)=48.408 E(ANGL)=36.117 | | E(DIHE)=8.055 E(IMPR)=8.090 E(VDW )=60.107 E(ELEC)=103.866 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=3.332 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5109.806 E(kin)=5466.293 temperature=377.334 | | Etotal =-10576.098 grad(E)=30.637 E(BOND)=1881.886 E(ANGL)=1563.082 | | E(DIHE)=2247.452 E(IMPR)=367.798 E(VDW )=511.770 E(ELEC)=-17184.508 | | E(HARM)=0.000 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=25.057 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.615 E(kin)=39.150 temperature=2.702 | | Etotal =165.857 grad(E)=0.286 E(BOND)=44.268 E(ANGL)=47.170 | | E(DIHE)=8.433 E(IMPR)=41.125 E(VDW )=75.289 E(ELEC)=157.917 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=4.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5368.202 E(kin)=5483.399 temperature=378.515 | | Etotal =-10851.601 grad(E)=30.267 E(BOND)=1804.623 E(ANGL)=1453.097 | | E(DIHE)=2266.742 E(IMPR)=338.731 E(VDW )=515.687 E(ELEC)=-17270.750 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=32.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5296.053 E(kin)=5437.050 temperature=375.315 | | Etotal =-10733.102 grad(E)=30.440 E(BOND)=1864.740 E(ANGL)=1536.624 | | E(DIHE)=2254.092 E(IMPR)=345.301 E(VDW )=562.874 E(ELEC)=-17339.613 | | E(HARM)=0.000 E(CDIH)=12.659 E(NCS )=0.000 E(NOE )=30.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.882 E(kin)=38.211 temperature=2.638 | | Etotal =54.450 grad(E)=0.178 E(BOND)=38.612 E(ANGL)=32.245 | | E(DIHE)=8.445 E(IMPR)=13.189 E(VDW )=20.763 E(ELEC)=45.303 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=3.120 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5171.888 E(kin)=5456.545 temperature=376.661 | | Etotal =-10628.433 grad(E)=30.571 E(BOND)=1876.171 E(ANGL)=1554.263 | | E(DIHE)=2249.665 E(IMPR)=360.299 E(VDW )=528.805 E(ELEC)=-17236.210 | | E(HARM)=0.000 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=26.778 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.579 E(kin)=41.213 temperature=2.845 | | Etotal =157.496 grad(E)=0.272 E(BOND)=43.229 E(ANGL)=44.559 | | E(DIHE)=8.999 E(IMPR)=36.027 E(VDW )=67.105 E(ELEC)=150.517 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=4.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5361.255 E(kin)=5415.788 temperature=373.848 | | Etotal =-10777.043 grad(E)=30.316 E(BOND)=1792.708 E(ANGL)=1534.959 | | E(DIHE)=2261.229 E(IMPR)=370.685 E(VDW )=505.387 E(ELEC)=-17277.142 | | E(HARM)=0.000 E(CDIH)=13.939 E(NCS )=0.000 E(NOE )=21.192 | | 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)=-5333.339 E(kin)=5430.084 temperature=374.834 | | Etotal =-10763.424 grad(E)=30.352 E(BOND)=1855.328 E(ANGL)=1524.101 | | E(DIHE)=2258.382 E(IMPR)=359.064 E(VDW )=480.640 E(ELEC)=-17282.728 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=29.318 | | 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)=36.025 E(kin)=33.220 temperature=2.293 | | Etotal =44.266 grad(E)=0.144 E(BOND)=43.998 E(ANGL)=23.763 | | E(DIHE)=5.907 E(IMPR)=15.719 E(VDW )=23.345 E(ELEC)=48.141 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=5.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5212.251 E(kin)=5449.930 temperature=376.204 | | Etotal =-10662.181 grad(E)=30.516 E(BOND)=1870.960 E(ANGL)=1546.722 | | E(DIHE)=2251.844 E(IMPR)=359.990 E(VDW )=516.764 E(ELEC)=-17247.839 | | E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=27.413 | | 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)=161.317 E(kin)=41.001 temperature=2.830 | | Etotal =150.035 grad(E)=0.264 E(BOND)=44.350 E(ANGL)=42.436 | | E(DIHE)=9.149 E(IMPR)=32.179 E(VDW )=62.837 E(ELEC)=134.077 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=4.995 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.04471 -0.01872 0.00265 ang. mom. [amu A/ps] : -48327.87800 -14551.11674 -14943.05789 kin. ener. [Kcal/mol] : 0.68427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-5479.342 E(kin)=5135.432 temperature=354.495 | | Etotal =-10614.774 grad(E)=30.255 E(BOND)=1760.037 E(ANGL)=1581.625 | | E(DIHE)=2261.229 E(IMPR)=518.959 E(VDW )=505.387 E(ELEC)=-17277.142 | | E(HARM)=0.000 E(CDIH)=13.939 E(NCS )=0.000 E(NOE )=21.192 | | 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 621847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5960.095 E(kin)=5080.134 temperature=350.678 | | Etotal =-11040.229 grad(E)=29.364 E(BOND)=1737.938 E(ANGL)=1471.940 | | E(DIHE)=2266.522 E(IMPR)=337.197 E(VDW )=686.660 E(ELEC)=-17586.771 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=34.169 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5835.090 E(kin)=5127.898 temperature=353.975 | | Etotal =-10962.988 grad(E)=29.528 E(BOND)=1782.696 E(ANGL)=1501.330 | | E(DIHE)=2259.465 E(IMPR)=373.599 E(VDW )=553.213 E(ELEC)=-17473.467 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=27.793 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.096 E(kin)=61.126 temperature=4.219 | | Etotal =111.615 grad(E)=0.272 E(BOND)=59.052 E(ANGL)=27.566 | | E(DIHE)=5.874 E(IMPR)=38.988 E(VDW )=56.880 E(ELEC)=89.664 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=2.809 | | 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 622780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6113.245 E(kin)=5065.874 temperature=349.693 | | Etotal =-11179.119 grad(E)=29.304 E(BOND)=1827.017 E(ANGL)=1453.646 | | E(DIHE)=2247.371 E(IMPR)=336.478 E(VDW )=649.074 E(ELEC)=-17731.120 | | E(HARM)=0.000 E(CDIH)=15.262 E(NCS )=0.000 E(NOE )=23.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6030.052 E(kin)=5089.128 temperature=351.298 | | Etotal =-11119.180 grad(E)=29.324 E(BOND)=1772.567 E(ANGL)=1465.028 | | E(DIHE)=2254.697 E(IMPR)=345.590 E(VDW )=630.741 E(ELEC)=-17627.782 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=28.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.467 E(kin)=30.912 temperature=2.134 | | Etotal =62.289 grad(E)=0.190 E(BOND)=53.734 E(ANGL)=16.416 | | E(DIHE)=5.825 E(IMPR)=14.021 E(VDW )=22.552 E(ELEC)=59.388 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=5.183 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5932.571 E(kin)=5108.513 temperature=352.637 | | Etotal =-11041.084 grad(E)=29.426 E(BOND)=1777.631 E(ANGL)=1483.179 | | E(DIHE)=2257.081 E(IMPR)=359.595 E(VDW )=591.977 E(ELEC)=-17550.625 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=27.904 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.995 E(kin)=52.170 temperature=3.601 | | Etotal =119.448 grad(E)=0.256 E(BOND)=56.683 E(ANGL)=29.054 | | E(DIHE)=6.317 E(IMPR)=32.472 E(VDW )=58.091 E(ELEC)=108.335 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=4.170 | | 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 624570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6079.043 E(kin)=5052.740 temperature=348.787 | | Etotal =-11131.783 grad(E)=29.080 E(BOND)=1820.082 E(ANGL)=1448.246 | | E(DIHE)=2244.416 E(IMPR)=326.139 E(VDW )=544.018 E(ELEC)=-17546.765 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=24.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6132.306 E(kin)=5065.068 temperature=349.638 | | Etotal =-11197.374 grad(E)=29.176 E(BOND)=1758.929 E(ANGL)=1456.130 | | E(DIHE)=2248.331 E(IMPR)=335.234 E(VDW )=586.633 E(ELEC)=-17617.507 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=24.927 | | 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)=17.862 E(kin)=33.096 temperature=2.285 | | Etotal =41.145 grad(E)=0.236 E(BOND)=45.086 E(ANGL)=22.692 | | E(DIHE)=5.360 E(IMPR)=10.706 E(VDW )=56.975 E(ELEC)=91.331 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=2.186 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5999.149 E(kin)=5094.031 temperature=351.637 | | Etotal =-11093.180 grad(E)=29.342 E(BOND)=1771.397 E(ANGL)=1474.163 | | E(DIHE)=2254.164 E(IMPR)=351.474 E(VDW )=590.196 E(ELEC)=-17572.919 | | E(HARM)=0.000 E(CDIH)=11.432 E(NCS )=0.000 E(NOE )=26.912 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.825 E(kin)=50.981 temperature=3.519 | | Etotal =124.517 grad(E)=0.276 E(BOND)=53.826 E(ANGL)=29.950 | | E(DIHE)=7.293 E(IMPR)=29.547 E(VDW )=57.776 E(ELEC)=107.698 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6050.976 E(kin)=5125.872 temperature=353.835 | | Etotal =-11176.849 grad(E)=28.803 E(BOND)=1797.354 E(ANGL)=1421.921 | | E(DIHE)=2261.874 E(IMPR)=340.086 E(VDW )=605.851 E(ELEC)=-17640.393 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=26.367 | | 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)=-6055.965 E(kin)=5068.671 temperature=349.886 | | Etotal =-11124.636 grad(E)=29.238 E(BOND)=1760.194 E(ANGL)=1462.658 | | E(DIHE)=2251.496 E(IMPR)=339.514 E(VDW )=594.552 E(ELEC)=-17569.511 | | E(HARM)=0.000 E(CDIH)=11.618 E(NCS )=0.000 E(NOE )=24.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.455 E(kin)=35.972 temperature=2.483 | | Etotal =44.220 grad(E)=0.218 E(BOND)=38.966 E(ANGL)=21.377 | | E(DIHE)=8.675 E(IMPR)=17.741 E(VDW )=17.974 E(ELEC)=39.603 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6013.353 E(kin)=5087.691 temperature=351.199 | | Etotal =-11101.044 grad(E)=29.316 E(BOND)=1768.597 E(ANGL)=1471.286 | | E(DIHE)=2253.497 E(IMPR)=348.484 E(VDW )=591.285 E(ELEC)=-17572.067 | | E(HARM)=0.000 E(CDIH)=11.479 E(NCS )=0.000 E(NOE )=26.394 | | 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 200 steps ----------------------- | E(kin)+E(total)=137.168 E(kin)=48.922 temperature=3.377 | | Etotal =110.917 grad(E)=0.266 E(BOND)=50.755 E(ANGL)=28.492 | | E(DIHE)=7.749 E(IMPR)=27.573 E(VDW )=50.872 E(ELEC)=95.360 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.04028 0.01402 0.02039 ang. mom. [amu A/ps] : -47212.13367 70737.32170 -6876.70873 kin. ener. [Kcal/mol] : 0.64897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-6367.284 E(kin)=4655.445 temperature=321.362 | | Etotal =-11022.730 grad(E)=28.914 E(BOND)=1768.069 E(ANGL)=1469.290 | | E(DIHE)=2261.874 E(IMPR)=476.120 E(VDW )=605.851 E(ELEC)=-17640.393 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=26.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6786.988 E(kin)=4761.806 temperature=328.704 | | Etotal =-11548.794 grad(E)=27.619 E(BOND)=1702.496 E(ANGL)=1377.572 | | E(DIHE)=2248.686 E(IMPR)=312.925 E(VDW )=545.829 E(ELEC)=-17778.913 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=31.784 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6607.719 E(kin)=4760.686 temperature=328.626 | | Etotal =-11368.404 grad(E)=28.676 E(BOND)=1684.470 E(ANGL)=1420.841 | | E(DIHE)=2246.994 E(IMPR)=340.539 E(VDW )=532.239 E(ELEC)=-17627.356 | | E(HARM)=0.000 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=23.702 | | 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)=152.659 E(kin)=56.586 temperature=3.906 | | Etotal =145.987 grad(E)=0.506 E(BOND)=46.858 E(ANGL)=41.157 | | E(DIHE)=6.048 E(IMPR)=30.460 E(VDW )=29.267 E(ELEC)=93.230 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6848.147 E(kin)=4738.472 temperature=327.093 | | Etotal =-11586.620 grad(E)=28.055 E(BOND)=1725.284 E(ANGL)=1348.362 | | E(DIHE)=2242.071 E(IMPR)=329.962 E(VDW )=579.220 E(ELEC)=-17844.301 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=24.783 | | 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)=-6826.943 E(kin)=4716.387 temperature=325.568 | | Etotal =-11543.330 grad(E)=28.355 E(BOND)=1666.222 E(ANGL)=1401.129 | | E(DIHE)=2243.320 E(IMPR)=322.607 E(VDW )=596.434 E(ELEC)=-17807.092 | | E(HARM)=0.000 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=24.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.513 E(kin)=39.665 temperature=2.738 | | Etotal =43.188 grad(E)=0.414 E(BOND)=37.755 E(ANGL)=40.393 | | E(DIHE)=6.496 E(IMPR)=12.709 E(VDW )=45.007 E(ELEC)=52.611 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6717.331 E(kin)=4738.536 temperature=327.097 | | Etotal =-11455.867 grad(E)=28.515 E(BOND)=1675.346 E(ANGL)=1410.985 | | E(DIHE)=2245.157 E(IMPR)=331.573 E(VDW )=564.337 E(ELEC)=-17717.224 | | E(HARM)=0.000 E(CDIH)=9.879 E(NCS )=0.000 E(NOE )=24.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.592 E(kin)=53.649 temperature=3.703 | | Etotal =138.703 grad(E)=0.489 E(BOND)=43.518 E(ANGL)=41.951 | | E(DIHE)=6.540 E(IMPR)=25.001 E(VDW )=49.713 E(ELEC)=117.499 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6861.374 E(kin)=4664.946 temperature=322.017 | | Etotal =-11526.320 grad(E)=28.575 E(BOND)=1677.925 E(ANGL)=1418.199 | | E(DIHE)=2254.752 E(IMPR)=326.320 E(VDW )=657.311 E(ELEC)=-17894.056 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=24.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6892.701 E(kin)=4708.760 temperature=325.042 | | Etotal =-11601.461 grad(E)=28.255 E(BOND)=1654.844 E(ANGL)=1370.293 | | E(DIHE)=2257.422 E(IMPR)=319.378 E(VDW )=608.379 E(ELEC)=-17848.743 | | E(HARM)=0.000 E(CDIH)=10.059 E(NCS )=0.000 E(NOE )=26.909 | | 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)=24.132 E(kin)=38.639 temperature=2.667 | | Etotal =44.555 grad(E)=0.369 E(BOND)=44.274 E(ANGL)=29.565 | | E(DIHE)=7.821 E(IMPR)=12.080 E(VDW )=22.394 E(ELEC)=43.139 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=2.324 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6775.788 E(kin)=4728.611 temperature=326.412 | | Etotal =-11504.398 grad(E)=28.428 E(BOND)=1668.512 E(ANGL)=1397.421 | | E(DIHE)=2249.245 E(IMPR)=327.508 E(VDW )=579.017 E(ELEC)=-17761.064 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=25.023 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.528 E(kin)=51.123 temperature=3.529 | | Etotal =134.900 grad(E)=0.469 E(BOND)=44.826 E(ANGL)=42.809 | | E(DIHE)=9.074 E(IMPR)=22.325 E(VDW )=47.390 E(ELEC)=116.911 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=3.264 | | 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 630599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6970.356 E(kin)=4719.041 temperature=325.752 | | Etotal =-11689.396 grad(E)=28.108 E(BOND)=1651.476 E(ANGL)=1310.872 | | E(DIHE)=2257.794 E(IMPR)=310.480 E(VDW )=614.497 E(ELEC)=-17863.723 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=20.408 | | 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)=-6911.009 E(kin)=4722.815 temperature=326.012 | | Etotal =-11633.824 grad(E)=28.233 E(BOND)=1657.777 E(ANGL)=1369.407 | | E(DIHE)=2260.783 E(IMPR)=312.389 E(VDW )=648.604 E(ELEC)=-17915.210 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=21.513 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.725 E(kin)=32.524 temperature=2.245 | | Etotal =53.553 grad(E)=0.232 E(BOND)=36.162 E(ANGL)=25.466 | | E(DIHE)=7.167 E(IMPR)=12.622 E(VDW )=30.769 E(ELEC)=37.787 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=1.959 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6809.593 E(kin)=4727.162 temperature=326.312 | | Etotal =-11536.755 grad(E)=28.380 E(BOND)=1665.828 E(ANGL)=1390.418 | | E(DIHE)=2252.130 E(IMPR)=323.728 E(VDW )=596.414 E(ELEC)=-17799.600 | | E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=24.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.427 E(kin)=47.232 temperature=3.260 | | Etotal =132.311 grad(E)=0.431 E(BOND)=43.076 E(ANGL)=41.033 | | E(DIHE)=9.978 E(IMPR)=21.365 E(VDW )=53.188 E(ELEC)=122.733 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=3.356 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.05936 0.03617 0.02015 ang. mom. [amu A/ps] : 63422.53046-144560.60031 -26812.99293 kin. ener. [Kcal/mol] : 1.52090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-7267.688 E(kin)=4286.353 temperature=295.884 | | Etotal =-11554.041 grad(E)=28.258 E(BOND)=1623.644 E(ANGL)=1353.086 | | E(DIHE)=2257.794 E(IMPR)=431.454 E(VDW )=614.497 E(ELEC)=-17863.723 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=20.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7606.761 E(kin)=4364.262 temperature=301.261 | | Etotal =-11971.022 grad(E)=27.382 E(BOND)=1568.404 E(ANGL)=1308.147 | | E(DIHE)=2252.518 E(IMPR)=322.916 E(VDW )=683.735 E(ELEC)=-18142.511 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=26.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7465.482 E(kin)=4389.319 temperature=302.991 | | Etotal =-11854.801 grad(E)=27.469 E(BOND)=1600.474 E(ANGL)=1303.336 | | E(DIHE)=2259.240 E(IMPR)=332.800 E(VDW )=629.442 E(ELEC)=-18013.804 | | E(HARM)=0.000 E(CDIH)=9.002 E(NCS )=0.000 E(NOE )=24.710 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.314 E(kin)=34.238 temperature=2.363 | | Etotal =108.693 grad(E)=0.314 E(BOND)=25.071 E(ANGL)=27.148 | | E(DIHE)=8.346 E(IMPR)=21.598 E(VDW )=28.429 E(ELEC)=77.553 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7723.127 E(kin)=4335.970 temperature=299.309 | | Etotal =-12059.097 grad(E)=27.204 E(BOND)=1604.327 E(ANGL)=1291.344 | | E(DIHE)=2258.260 E(IMPR)=285.374 E(VDW )=705.366 E(ELEC)=-18245.366 | | E(HARM)=0.000 E(CDIH)=12.750 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)=-7702.604 E(kin)=4359.059 temperature=300.902 | | Etotal =-12061.663 grad(E)=27.106 E(BOND)=1576.632 E(ANGL)=1272.780 | | E(DIHE)=2257.014 E(IMPR)=311.144 E(VDW )=687.004 E(ELEC)=-18207.866 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=29.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.507 E(kin)=31.061 temperature=2.144 | | Etotal =38.077 grad(E)=0.269 E(BOND)=21.265 E(ANGL)=22.547 | | E(DIHE)=4.685 E(IMPR)=9.506 E(VDW )=13.920 E(ELEC)=27.147 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=4.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7584.043 E(kin)=4374.189 temperature=301.947 | | Etotal =-11958.232 grad(E)=27.288 E(BOND)=1588.553 E(ANGL)=1288.058 | | E(DIHE)=2258.127 E(IMPR)=321.972 E(VDW )=658.223 E(ELEC)=-18110.835 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=27.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.842 E(kin)=36.020 temperature=2.486 | | Etotal =131.643 grad(E)=0.344 E(BOND)=26.125 E(ANGL)=29.259 | | E(DIHE)=6.859 E(IMPR)=19.891 E(VDW )=36.460 E(ELEC)=113.096 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=4.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7771.556 E(kin)=4367.858 temperature=301.510 | | Etotal =-12139.414 grad(E)=26.895 E(BOND)=1586.973 E(ANGL)=1237.696 | | E(DIHE)=2263.278 E(IMPR)=334.795 E(VDW )=750.603 E(ELEC)=-18346.768 | | E(HARM)=0.000 E(CDIH)=11.352 E(NCS )=0.000 E(NOE )=22.658 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7758.439 E(kin)=4352.916 temperature=300.478 | | Etotal =-12111.355 grad(E)=27.018 E(BOND)=1569.956 E(ANGL)=1278.994 | | E(DIHE)=2257.507 E(IMPR)=309.104 E(VDW )=709.084 E(ELEC)=-18273.514 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=24.915 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.488 E(kin)=31.706 temperature=2.189 | | Etotal =34.202 grad(E)=0.235 E(BOND)=23.883 E(ANGL)=25.660 | | E(DIHE)=7.315 E(IMPR)=13.479 E(VDW )=27.249 E(ELEC)=42.307 | | E(HARM)=0.000 E(CDIH)=2.792 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)=-7642.175 E(kin)=4367.098 temperature=301.457 | | Etotal =-12009.273 grad(E)=27.198 E(BOND)=1582.354 E(ANGL)=1285.036 | | E(DIHE)=2257.920 E(IMPR)=317.683 E(VDW )=675.177 E(ELEC)=-18165.061 | | E(HARM)=0.000 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=26.522 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.855 E(kin)=36.064 temperature=2.489 | | Etotal =130.972 grad(E)=0.337 E(BOND)=26.870 E(ANGL)=28.434 | | E(DIHE)=7.021 E(IMPR)=19.003 E(VDW )=41.335 E(ELEC)=122.494 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=4.117 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7846.091 E(kin)=4383.146 temperature=302.565 | | Etotal =-12229.236 grad(E)=26.334 E(BOND)=1514.740 E(ANGL)=1235.565 | | E(DIHE)=2243.526 E(IMPR)=342.674 E(VDW )=615.291 E(ELEC)=-18211.582 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=24.346 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7826.618 E(kin)=4354.245 temperature=300.570 | | Etotal =-12180.864 grad(E)=26.939 E(BOND)=1558.788 E(ANGL)=1269.342 | | E(DIHE)=2245.844 E(IMPR)=311.041 E(VDW )=636.727 E(ELEC)=-18238.837 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=27.183 | | 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)=21.909 E(kin)=33.033 temperature=2.280 | | Etotal =36.576 grad(E)=0.367 E(BOND)=26.888 E(ANGL)=25.150 | | E(DIHE)=8.465 E(IMPR)=10.187 E(VDW )=58.725 E(ELEC)=53.816 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=3.021 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7688.286 E(kin)=4363.885 temperature=301.235 | | Etotal =-12052.171 grad(E)=27.133 E(BOND)=1576.462 E(ANGL)=1281.113 | | E(DIHE)=2254.901 E(IMPR)=316.022 E(VDW )=665.564 E(ELEC)=-18183.505 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=26.687 | | 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)=149.846 E(kin)=35.766 temperature=2.469 | | Etotal =136.822 grad(E)=0.363 E(BOND)=28.746 E(ANGL)=28.472 | | E(DIHE)=9.068 E(IMPR)=17.466 E(VDW )=49.201 E(ELEC)=114.009 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=3.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.02946 0.02347 -0.03932 ang. mom. [amu A/ps] : -37549.59084-104831.06818-177444.09661 kin. ener. [Kcal/mol] : 0.86074 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-8034.196 E(kin)=4077.011 temperature=281.433 | | Etotal =-12111.207 grad(E)=26.743 E(BOND)=1489.332 E(ANGL)=1278.189 | | E(DIHE)=2243.526 E(IMPR)=443.489 E(VDW )=615.291 E(ELEC)=-18211.582 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=24.346 | | 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 635690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8494.132 E(kin)=4003.470 temperature=276.356 | | Etotal =-12497.602 grad(E)=26.012 E(BOND)=1512.191 E(ANGL)=1123.145 | | E(DIHE)=2247.292 E(IMPR)=300.137 E(VDW )=722.334 E(ELEC)=-18445.522 | | E(HARM)=0.000 E(CDIH)=15.107 E(NCS )=0.000 E(NOE )=27.714 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8341.131 E(kin)=4039.025 temperature=278.811 | | Etotal =-12380.156 grad(E)=26.085 E(BOND)=1504.066 E(ANGL)=1201.324 | | E(DIHE)=2247.164 E(IMPR)=314.493 E(VDW )=648.781 E(ELEC)=-18333.387 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=29.021 | | 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)=134.063 E(kin)=41.243 temperature=2.847 | | Etotal =105.596 grad(E)=0.285 E(BOND)=33.916 E(ANGL)=38.652 | | E(DIHE)=4.958 E(IMPR)=26.426 E(VDW )=32.821 E(ELEC)=86.357 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=3.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8624.931 E(kin)=3970.040 temperature=274.049 | | Etotal =-12594.971 grad(E)=25.772 E(BOND)=1488.587 E(ANGL)=1185.667 | | E(DIHE)=2243.961 E(IMPR)=287.694 E(VDW )=791.556 E(ELEC)=-18623.334 | | E(HARM)=0.000 E(CDIH)=9.687 E(NCS )=0.000 E(NOE )=21.210 | | 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)=-8570.756 E(kin)=3998.999 temperature=276.048 | | Etotal =-12569.755 grad(E)=25.751 E(BOND)=1490.295 E(ANGL)=1158.570 | | E(DIHE)=2244.570 E(IMPR)=301.194 E(VDW )=763.820 E(ELEC)=-18564.224 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=26.195 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.683 E(kin)=23.425 temperature=1.617 | | Etotal =45.498 grad(E)=0.171 E(BOND)=28.711 E(ANGL)=18.159 | | E(DIHE)=4.178 E(IMPR)=14.987 E(VDW )=34.084 E(ELEC)=65.987 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=4.915 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8455.943 E(kin)=4019.012 temperature=277.429 | | Etotal =-12474.955 grad(E)=25.918 E(BOND)=1497.181 E(ANGL)=1179.947 | | E(DIHE)=2245.867 E(IMPR)=307.844 E(VDW )=706.300 E(ELEC)=-18448.805 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=27.608 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.061 E(kin)=39.056 temperature=2.696 | | Etotal =124.889 grad(E)=0.288 E(BOND)=32.167 E(ANGL)=36.998 | | E(DIHE)=4.765 E(IMPR)=22.488 E(VDW )=66.543 E(ELEC)=138.662 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=4.529 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8683.554 E(kin)=3980.665 temperature=274.782 | | Etotal =-12664.219 grad(E)=25.462 E(BOND)=1470.586 E(ANGL)=1149.887 | | E(DIHE)=2251.684 E(IMPR)=286.420 E(VDW )=742.440 E(ELEC)=-18600.221 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=26.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8650.774 E(kin)=3991.032 temperature=275.498 | | Etotal =-12641.806 grad(E)=25.621 E(BOND)=1474.733 E(ANGL)=1147.029 | | E(DIHE)=2252.430 E(IMPR)=287.168 E(VDW )=769.061 E(ELEC)=-18609.309 | | E(HARM)=0.000 E(CDIH)=8.997 E(NCS )=0.000 E(NOE )=28.087 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.861 E(kin)=19.058 temperature=1.316 | | Etotal =24.871 grad(E)=0.224 E(BOND)=29.209 E(ANGL)=20.590 | | E(DIHE)=5.688 E(IMPR)=11.771 E(VDW )=22.741 E(ELEC)=38.007 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=3.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8520.887 E(kin)=4009.685 temperature=276.785 | | Etotal =-12530.572 grad(E)=25.819 E(BOND)=1489.698 E(ANGL)=1168.974 | | E(DIHE)=2248.054 E(IMPR)=300.952 E(VDW )=727.220 E(ELEC)=-18502.307 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=27.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.674 E(kin)=36.221 temperature=2.500 | | Etotal =129.579 grad(E)=0.303 E(BOND)=32.957 E(ANGL)=35.982 | | E(DIHE)=5.957 E(IMPR)=21.870 E(VDW )=63.243 E(ELEC)=137.929 | | E(HARM)=0.000 E(CDIH)=2.467 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 | ------------------------------------------------------------------------------- NBONDS: found 639803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8686.183 E(kin)=4062.040 temperature=280.399 | | Etotal =-12748.223 grad(E)=25.166 E(BOND)=1406.437 E(ANGL)=1142.133 | | E(DIHE)=2255.928 E(IMPR)=301.547 E(VDW )=741.551 E(ELEC)=-18634.530 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=26.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8669.211 E(kin)=3985.977 temperature=275.149 | | Etotal =-12655.188 grad(E)=25.551 E(BOND)=1468.377 E(ANGL)=1154.649 | | E(DIHE)=2253.722 E(IMPR)=296.663 E(VDW )=768.135 E(ELEC)=-18632.829 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=27.503 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.146 E(kin)=28.932 temperature=1.997 | | Etotal =31.058 grad(E)=0.226 E(BOND)=31.807 E(ANGL)=23.776 | | E(DIHE)=5.981 E(IMPR)=15.558 E(VDW )=37.670 E(ELEC)=41.821 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=2.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8557.968 E(kin)=4003.758 temperature=276.376 | | Etotal =-12561.726 grad(E)=25.752 E(BOND)=1484.368 E(ANGL)=1165.393 | | E(DIHE)=2249.471 E(IMPR)=299.880 E(VDW )=737.449 E(ELEC)=-18534.937 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=27.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.677 E(kin)=36.036 temperature=2.488 | | Etotal =125.483 grad(E)=0.308 E(BOND)=33.953 E(ANGL)=33.924 | | E(DIHE)=6.448 E(IMPR)=20.560 E(VDW )=60.567 E(ELEC)=133.790 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=3.790 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.02266 -0.07275 0.03190 ang. mom. [amu A/ps] : -6778.28454-209363.03019-177081.24751 kin. ener. [Kcal/mol] : 1.98173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-8995.628 E(kin)=3647.149 temperature=251.760 | | Etotal =-12642.777 grad(E)=25.724 E(BOND)=1382.624 E(ANGL)=1181.203 | | E(DIHE)=2255.928 E(IMPR)=391.736 E(VDW )=741.551 E(ELEC)=-18634.530 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=26.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9353.882 E(kin)=3623.811 temperature=250.149 | | Etotal =-12977.693 grad(E)=24.894 E(BOND)=1380.742 E(ANGL)=1059.659 | | E(DIHE)=2268.474 E(IMPR)=283.919 E(VDW )=786.077 E(ELEC)=-18798.801 | | E(HARM)=0.000 E(CDIH)=11.258 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9196.113 E(kin)=3664.616 temperature=252.966 | | Etotal =-12860.729 grad(E)=25.190 E(BOND)=1418.005 E(ANGL)=1104.073 | | E(DIHE)=2266.302 E(IMPR)=297.730 E(VDW )=760.119 E(ELEC)=-18748.054 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=31.385 | | 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 50 steps ----------------------- | E(kin)+E(total)=101.637 E(kin)=30.014 temperature=2.072 | | Etotal =94.626 grad(E)=0.306 E(BOND)=42.765 E(ANGL)=34.746 | | E(DIHE)=4.891 E(IMPR)=15.782 E(VDW )=15.006 E(ELEC)=47.063 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=1.746 | | 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 641273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9462.411 E(kin)=3630.945 temperature=250.641 | | Etotal =-13093.356 grad(E)=25.042 E(BOND)=1422.120 E(ANGL)=1037.271 | | E(DIHE)=2244.023 E(IMPR)=258.750 E(VDW )=806.825 E(ELEC)=-18894.026 | | E(HARM)=0.000 E(CDIH)=8.586 E(NCS )=0.000 E(NOE )=23.096 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9425.897 E(kin)=3636.150 temperature=251.001 | | Etotal =-13062.047 grad(E)=24.796 E(BOND)=1402.919 E(ANGL)=1053.742 | | E(DIHE)=2260.147 E(IMPR)=280.900 E(VDW )=783.748 E(ELEC)=-18880.608 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=28.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.833 E(kin)=33.605 temperature=2.320 | | Etotal =50.219 grad(E)=0.359 E(BOND)=36.710 E(ANGL)=23.698 | | E(DIHE)=7.380 E(IMPR)=14.339 E(VDW )=12.321 E(ELEC)=33.785 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=2.878 | | 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)=-9311.005 E(kin)=3650.383 temperature=251.983 | | Etotal =-12961.388 grad(E)=24.993 E(BOND)=1410.462 E(ANGL)=1078.908 | | E(DIHE)=2263.225 E(IMPR)=289.315 E(VDW )=771.934 E(ELEC)=-18814.331 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=29.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.018 E(kin)=34.895 temperature=2.409 | | Etotal =125.977 grad(E)=0.387 E(BOND)=40.560 E(ANGL)=38.958 | | E(DIHE)=6.976 E(IMPR)=17.267 E(VDW )=18.113 E(ELEC)=77.915 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=2.826 | | 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 641473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9484.344 E(kin)=3634.185 temperature=250.865 | | Etotal =-13118.529 grad(E)=24.738 E(BOND)=1424.077 E(ANGL)=1075.795 | | E(DIHE)=2243.440 E(IMPR)=278.013 E(VDW )=847.051 E(ELEC)=-19029.601 | | E(HARM)=0.000 E(CDIH)=15.662 E(NCS )=0.000 E(NOE )=27.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9468.136 E(kin)=3624.496 temperature=250.196 | | Etotal =-13092.632 grad(E)=24.743 E(BOND)=1405.831 E(ANGL)=1072.896 | | E(DIHE)=2241.113 E(IMPR)=282.347 E(VDW )=797.206 E(ELEC)=-18931.210 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=28.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.819 E(kin)=29.353 temperature=2.026 | | Etotal =31.669 grad(E)=0.286 E(BOND)=35.818 E(ANGL)=30.324 | | E(DIHE)=4.872 E(IMPR)=10.380 E(VDW )=23.979 E(ELEC)=40.593 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9363.382 E(kin)=3641.754 temperature=251.387 | | Etotal =-13005.136 grad(E)=24.910 E(BOND)=1408.918 E(ANGL)=1076.904 | | E(DIHE)=2255.854 E(IMPR)=286.992 E(VDW )=780.358 E(ELEC)=-18853.291 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=29.417 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.682 E(kin)=35.326 temperature=2.438 | | Etotal =121.418 grad(E)=0.376 E(BOND)=39.105 E(ANGL)=36.420 | | E(DIHE)=12.207 E(IMPR)=15.668 E(VDW )=23.502 E(ELEC)=87.362 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=3.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9440.997 E(kin)=3614.953 temperature=249.537 | | Etotal =-13055.950 grad(E)=24.758 E(BOND)=1468.657 E(ANGL)=1089.763 | | E(DIHE)=2243.211 E(IMPR)=296.558 E(VDW )=772.222 E(ELEC)=-18961.415 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=26.471 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9482.719 E(kin)=3615.519 temperature=249.576 | | Etotal =-13098.238 grad(E)=24.716 E(BOND)=1405.559 E(ANGL)=1079.537 | | E(DIHE)=2248.477 E(IMPR)=290.415 E(VDW )=790.006 E(ELEC)=-18948.647 | | E(HARM)=0.000 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=26.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.936 E(kin)=20.093 temperature=1.387 | | Etotal =30.210 grad(E)=0.193 E(BOND)=36.282 E(ANGL)=26.735 | | E(DIHE)=5.941 E(IMPR)=11.056 E(VDW )=32.463 E(ELEC)=49.095 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9393.216 E(kin)=3635.196 temperature=250.935 | | Etotal =-13028.412 grad(E)=24.862 E(BOND)=1408.078 E(ANGL)=1077.562 | | E(DIHE)=2254.010 E(IMPR)=287.848 E(VDW )=782.770 E(ELEC)=-18877.130 | | E(HARM)=0.000 E(CDIH)=9.649 E(NCS )=0.000 E(NOE )=28.802 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.713 E(kin)=34.145 temperature=2.357 | | Etotal =113.623 grad(E)=0.350 E(BOND)=38.446 E(ANGL)=34.275 | | E(DIHE)=11.436 E(IMPR)=14.726 E(VDW )=26.366 E(ELEC)=89.619 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=3.185 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.03755 0.01017 -0.04051 ang. mom. [amu A/ps] : -55323.74831 127207.46495 131908.02154 kin. ener. [Kcal/mol] : 0.91605 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-9718.605 E(kin)=3237.274 temperature=223.466 | | Etotal =-12955.879 grad(E)=25.551 E(BOND)=1443.959 E(ANGL)=1131.552 | | E(DIHE)=2243.211 E(IMPR)=379.538 E(VDW )=772.222 E(ELEC)=-18961.415 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=26.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10174.358 E(kin)=3313.036 temperature=228.696 | | Etotal =-13487.395 grad(E)=24.015 E(BOND)=1345.566 E(ANGL)=1016.999 | | E(DIHE)=2253.838 E(IMPR)=274.738 E(VDW )=794.812 E(ELEC)=-19212.923 | | E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=26.311 | | 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)=-9986.732 E(kin)=3316.109 temperature=228.908 | | Etotal =-13302.841 grad(E)=24.543 E(BOND)=1339.996 E(ANGL)=1024.475 | | E(DIHE)=2251.322 E(IMPR)=287.905 E(VDW )=803.355 E(ELEC)=-19045.907 | | E(HARM)=0.000 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=27.228 | | 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)=136.696 E(kin)=30.035 temperature=2.073 | | Etotal =120.455 grad(E)=0.330 E(BOND)=33.854 E(ANGL)=32.658 | | E(DIHE)=6.092 E(IMPR)=18.871 E(VDW )=28.926 E(ELEC)=96.050 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=2.004 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10306.264 E(kin)=3244.731 temperature=223.981 | | Etotal =-13550.995 grad(E)=23.982 E(BOND)=1349.882 E(ANGL)=968.945 | | E(DIHE)=2253.859 E(IMPR)=235.478 E(VDW )=934.335 E(ELEC)=-19323.037 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=23.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10252.820 E(kin)=3274.121 temperature=226.010 | | Etotal =-13526.941 grad(E)=24.070 E(BOND)=1314.240 E(ANGL)=987.496 | | E(DIHE)=2256.740 E(IMPR)=262.664 E(VDW )=841.813 E(ELEC)=-19224.209 | | E(HARM)=0.000 E(CDIH)=8.710 E(NCS )=0.000 E(NOE )=25.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.416 E(kin)=25.396 temperature=1.753 | | Etotal =47.619 grad(E)=0.211 E(BOND)=40.381 E(ANGL)=29.288 | | E(DIHE)=5.351 E(IMPR)=12.053 E(VDW )=43.451 E(ELEC)=58.272 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=3.224 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10119.776 E(kin)=3295.115 temperature=227.459 | | Etotal =-13414.891 grad(E)=24.307 E(BOND)=1327.118 E(ANGL)=1005.985 | | E(DIHE)=2254.031 E(IMPR)=275.285 E(VDW )=822.584 E(ELEC)=-19135.058 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=26.416 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.556 E(kin)=34.846 temperature=2.405 | | Etotal =144.720 grad(E)=0.364 E(BOND)=39.423 E(ANGL)=36.111 | | E(DIHE)=6.341 E(IMPR)=20.248 E(VDW )=41.619 E(ELEC)=119.409 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=2.804 | | 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 646495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10357.096 E(kin)=3319.262 temperature=229.126 | | Etotal =-13676.358 grad(E)=23.882 E(BOND)=1257.467 E(ANGL)=946.513 | | E(DIHE)=2244.662 E(IMPR)=257.158 E(VDW )=926.365 E(ELEC)=-19339.935 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=26.399 | | 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)=-10323.848 E(kin)=3267.947 temperature=225.584 | | Etotal =-13591.795 grad(E)=23.937 E(BOND)=1304.891 E(ANGL)=970.784 | | E(DIHE)=2246.462 E(IMPR)=258.966 E(VDW )=937.475 E(ELEC)=-19342.751 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=25.912 | | 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)=21.020 E(kin)=21.437 temperature=1.480 | | Etotal =32.130 grad(E)=0.168 E(BOND)=31.868 E(ANGL)=22.534 | | E(DIHE)=4.983 E(IMPR)=6.724 E(VDW )=10.614 E(ELEC)=37.917 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10187.800 E(kin)=3286.059 temperature=226.834 | | Etotal =-13473.859 grad(E)=24.183 E(BOND)=1319.709 E(ANGL)=994.252 | | E(DIHE)=2251.508 E(IMPR)=269.845 E(VDW )=860.881 E(ELEC)=-19204.289 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=26.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.686 E(kin)=33.567 temperature=2.317 | | Etotal =145.812 grad(E)=0.358 E(BOND)=38.528 E(ANGL)=36.249 | | E(DIHE)=6.915 E(IMPR)=18.643 E(VDW )=64.231 E(ELEC)=139.895 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=3.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10398.312 E(kin)=3237.481 temperature=223.481 | | Etotal =-13635.793 grad(E)=23.955 E(BOND)=1302.126 E(ANGL)=990.405 | | E(DIHE)=2250.605 E(IMPR)=271.555 E(VDW )=927.417 E(ELEC)=-19414.449 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=28.647 | | 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)=-10408.555 E(kin)=3262.330 temperature=225.196 | | Etotal =-13670.885 grad(E)=23.799 E(BOND)=1303.478 E(ANGL)=966.346 | | E(DIHE)=2248.879 E(IMPR)=250.456 E(VDW )=890.709 E(ELEC)=-19367.142 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=30.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.694 E(kin)=22.166 temperature=1.530 | | Etotal =20.965 grad(E)=0.129 E(BOND)=25.986 E(ANGL)=18.207 | | E(DIHE)=5.755 E(IMPR)=9.048 E(VDW )=26.551 E(ELEC)=46.400 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=2.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10242.989 E(kin)=3280.127 temperature=226.425 | | Etotal =-13523.116 grad(E)=24.087 E(BOND)=1315.651 E(ANGL)=987.275 | | E(DIHE)=2250.851 E(IMPR)=264.998 E(VDW )=868.338 E(ELEC)=-19245.002 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=27.270 | | 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)=174.012 E(kin)=32.764 temperature=2.262 | | Etotal =152.756 grad(E)=0.358 E(BOND)=36.490 E(ANGL)=34.848 | | E(DIHE)=6.741 E(IMPR)=18.752 E(VDW )=58.628 E(ELEC)=142.088 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=3.468 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.04301 0.04192 -0.02259 ang. mom. [amu A/ps] : -71514.77965 147002.77369-175241.90835 kin. ener. [Kcal/mol] : 1.19584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-10729.999 E(kin)=2871.267 temperature=198.201 | | Etotal =-13601.266 grad(E)=24.139 E(BOND)=1281.970 E(ANGL)=1026.553 | | E(DIHE)=2250.605 E(IMPR)=290.090 E(VDW )=927.417 E(ELEC)=-19414.449 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=28.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11114.337 E(kin)=2968.328 temperature=204.901 | | Etotal =-14082.666 grad(E)=22.377 E(BOND)=1209.543 E(ANGL)=877.889 | | E(DIHE)=2248.591 E(IMPR)=236.405 E(VDW )=921.683 E(ELEC)=-19603.105 | | E(HARM)=0.000 E(CDIH)=5.255 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)=-10942.553 E(kin)=2945.594 temperature=203.332 | | Etotal =-13888.147 grad(E)=23.022 E(BOND)=1260.389 E(ANGL)=919.963 | | E(DIHE)=2251.869 E(IMPR)=236.874 E(VDW )=905.097 E(ELEC)=-19498.210 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=28.721 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.370 E(kin)=28.049 temperature=1.936 | | Etotal =105.421 grad(E)=0.302 E(BOND)=24.276 E(ANGL)=31.801 | | E(DIHE)=2.853 E(IMPR)=10.795 E(VDW )=12.325 E(ELEC)=64.355 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=3.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11195.766 E(kin)=2899.189 temperature=200.129 | | Etotal =-14094.955 grad(E)=22.760 E(BOND)=1227.604 E(ANGL)=864.104 | | E(DIHE)=2244.969 E(IMPR)=232.736 E(VDW )=1007.792 E(ELEC)=-19716.398 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=34.026 | | 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)=-11174.915 E(kin)=2906.300 temperature=200.620 | | Etotal =-14081.216 grad(E)=22.613 E(BOND)=1237.113 E(ANGL)=893.584 | | E(DIHE)=2240.765 E(IMPR)=234.847 E(VDW )=971.843 E(ELEC)=-19698.441 | | E(HARM)=0.000 E(CDIH)=8.911 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 50 steps ----------------------- | E(kin)+E(total)=18.346 E(kin)=18.207 temperature=1.257 | | Etotal =19.135 grad(E)=0.134 E(BOND)=23.642 E(ANGL)=17.818 | | E(DIHE)=5.477 E(IMPR)=9.326 E(VDW )=18.381 E(ELEC)=35.094 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=2.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11058.734 E(kin)=2925.947 temperature=201.976 | | Etotal =-13984.681 grad(E)=22.818 E(BOND)=1248.751 E(ANGL)=906.773 | | E(DIHE)=2246.317 E(IMPR)=235.860 E(VDW )=938.470 E(ELEC)=-19598.325 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=29.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.954 E(kin)=30.743 temperature=2.122 | | Etotal =122.714 grad(E)=0.310 E(BOND)=26.638 E(ANGL)=28.954 | | E(DIHE)=7.064 E(IMPR)=10.138 E(VDW )=36.860 E(ELEC)=112.737 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=3.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11200.137 E(kin)=2905.448 temperature=200.561 | | Etotal =-14105.585 grad(E)=22.914 E(BOND)=1245.575 E(ANGL)=893.761 | | E(DIHE)=2268.953 E(IMPR)=243.295 E(VDW )=1085.445 E(ELEC)=-19883.601 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=30.520 | | 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)=-11198.696 E(kin)=2898.018 temperature=200.048 | | Etotal =-14096.714 grad(E)=22.606 E(BOND)=1244.231 E(ANGL)=890.510 | | E(DIHE)=2260.387 E(IMPR)=231.829 E(VDW )=1041.935 E(ELEC)=-19802.948 | | E(HARM)=0.000 E(CDIH)=9.318 E(NCS )=0.000 E(NOE )=28.025 | | 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)=4.987 E(kin)=16.229 temperature=1.120 | | Etotal =16.675 grad(E)=0.189 E(BOND)=21.214 E(ANGL)=20.728 | | E(DIHE)=8.109 E(IMPR)=7.837 E(VDW )=28.910 E(ELEC)=48.092 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=3.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11105.388 E(kin)=2916.637 temperature=201.333 | | Etotal =-14022.025 grad(E)=22.747 E(BOND)=1247.244 E(ANGL)=901.352 | | E(DIHE)=2251.007 E(IMPR)=234.517 E(VDW )=972.958 E(ELEC)=-19666.533 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=28.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.691 E(kin)=29.853 temperature=2.061 | | Etotal =113.671 grad(E)=0.294 E(BOND)=25.052 E(ANGL)=27.584 | | E(DIHE)=9.958 E(IMPR)=9.623 E(VDW )=59.693 E(ELEC)=136.193 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=3.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11259.271 E(kin)=2870.789 temperature=198.168 | | Etotal =-14130.060 grad(E)=22.501 E(BOND)=1240.485 E(ANGL)=941.160 | | E(DIHE)=2249.413 E(IMPR)=249.450 E(VDW )=1050.905 E(ELEC)=-19886.691 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=18.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11255.911 E(kin)=2903.283 temperature=200.411 | | Etotal =-14159.194 grad(E)=22.487 E(BOND)=1234.481 E(ANGL)=876.935 | | E(DIHE)=2252.779 E(IMPR)=236.255 E(VDW )=1048.776 E(ELEC)=-19844.337 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=28.810 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.677 E(kin)=20.310 temperature=1.402 | | Etotal =23.557 grad(E)=0.221 E(BOND)=20.976 E(ANGL)=22.345 | | E(DIHE)=6.336 E(IMPR)=7.828 E(VDW )=22.745 E(ELEC)=35.351 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=4.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11143.019 E(kin)=2913.299 temperature=201.103 | | Etotal =-14056.318 grad(E)=22.682 E(BOND)=1244.053 E(ANGL)=895.248 | | E(DIHE)=2251.450 E(IMPR)=234.951 E(VDW )=991.913 E(ELEC)=-19710.984 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=28.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.597 E(kin)=28.372 temperature=1.959 | | Etotal =115.574 grad(E)=0.299 E(BOND)=24.723 E(ANGL)=28.413 | | E(DIHE)=9.220 E(IMPR)=9.238 E(VDW )=62.286 E(ELEC)=141.956 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=3.607 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.01962 0.01609 0.02179 ang. mom. [amu A/ps] : -18106.01252 44320.79702 101134.16292 kin. ener. [Kcal/mol] : 0.32488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-11536.499 E(kin)=2570.176 temperature=177.417 | | Etotal =-14106.674 grad(E)=22.579 E(BOND)=1221.845 E(ANGL)=977.002 | | E(DIHE)=2249.413 E(IMPR)=255.633 E(VDW )=1050.905 E(ELEC)=-19886.691 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=18.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11989.003 E(kin)=2541.248 temperature=175.420 | | Etotal =-14530.251 grad(E)=21.345 E(BOND)=1172.548 E(ANGL)=825.443 | | E(DIHE)=2263.233 E(IMPR)=207.459 E(VDW )=956.518 E(ELEC)=-19996.023 | | E(HARM)=0.000 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=30.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11808.127 E(kin)=2589.809 temperature=178.772 | | Etotal =-14397.936 grad(E)=21.625 E(BOND)=1178.564 E(ANGL)=843.069 | | E(DIHE)=2255.329 E(IMPR)=215.160 E(VDW )=975.391 E(ELEC)=-19901.187 | | E(HARM)=0.000 E(CDIH)=6.943 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.454 E(kin)=25.857 temperature=1.785 | | Etotal =113.566 grad(E)=0.319 E(BOND)=30.469 E(ANGL)=29.436 | | E(DIHE)=4.944 E(IMPR)=12.814 E(VDW )=46.893 E(ELEC)=36.925 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=2.880 | | 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 651869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12088.164 E(kin)=2533.641 temperature=174.895 | | Etotal =-14621.804 grad(E)=21.192 E(BOND)=1153.688 E(ANGL)=797.421 | | E(DIHE)=2239.796 E(IMPR)=211.324 E(VDW )=1050.762 E(ELEC)=-20113.852 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=31.509 | | 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)=-12047.523 E(kin)=2547.079 temperature=175.823 | | Etotal =-14594.602 grad(E)=21.141 E(BOND)=1158.452 E(ANGL)=818.803 | | E(DIHE)=2250.851 E(IMPR)=207.334 E(VDW )=1025.399 E(ELEC)=-20093.572 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=29.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.904 E(kin)=17.596 temperature=1.215 | | Etotal =41.244 grad(E)=0.120 E(BOND)=17.647 E(ANGL)=20.505 | | E(DIHE)=8.005 E(IMPR)=6.700 E(VDW )=25.975 E(ELEC)=56.450 | | E(HARM)=0.000 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=2.695 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11927.825 E(kin)=2568.444 temperature=177.298 | | Etotal =-14496.269 grad(E)=21.383 E(BOND)=1168.508 E(ANGL)=830.936 | | E(DIHE)=2253.090 E(IMPR)=211.247 E(VDW )=1000.395 E(ELEC)=-19997.379 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=29.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.713 E(kin)=30.750 temperature=2.123 | | Etotal =130.263 grad(E)=0.342 E(BOND)=26.852 E(ANGL)=28.119 | | E(DIHE)=7.019 E(IMPR)=10.948 E(VDW )=45.409 E(ELEC)=107.368 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=2.815 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12145.636 E(kin)=2551.250 temperature=176.111 | | Etotal =-14696.887 grad(E)=21.050 E(BOND)=1128.837 E(ANGL)=804.165 | | E(DIHE)=2239.643 E(IMPR)=191.208 E(VDW )=1070.501 E(ELEC)=-20164.013 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=22.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12124.784 E(kin)=2542.675 temperature=175.519 | | Etotal =-14667.459 grad(E)=20.987 E(BOND)=1150.002 E(ANGL)=820.225 | | E(DIHE)=2238.609 E(IMPR)=206.396 E(VDW )=1040.151 E(ELEC)=-20159.438 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=28.606 | | 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)=13.303 E(kin)=15.805 temperature=1.091 | | Etotal =17.072 grad(E)=0.128 E(BOND)=22.045 E(ANGL)=18.487 | | E(DIHE)=2.805 E(IMPR)=9.452 E(VDW )=17.092 E(ELEC)=39.836 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=1.576 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11993.478 E(kin)=2559.854 temperature=176.705 | | Etotal =-14553.332 grad(E)=21.251 E(BOND)=1162.339 E(ANGL)=827.366 | | E(DIHE)=2248.263 E(IMPR)=209.630 E(VDW )=1013.647 E(ELEC)=-20051.399 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=28.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.962 E(kin)=29.346 temperature=2.026 | | Etotal =133.873 grad(E)=0.344 E(BOND)=26.810 E(ANGL)=25.817 | | E(DIHE)=9.059 E(IMPR)=10.720 E(VDW )=42.700 E(ELEC)=118.535 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12115.433 E(kin)=2546.125 temperature=175.757 | | Etotal =-14661.558 grad(E)=20.794 E(BOND)=1129.537 E(ANGL)=818.853 | | E(DIHE)=2240.286 E(IMPR)=216.447 E(VDW )=1131.780 E(ELEC)=-20238.374 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=31.823 | | 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)=-12140.065 E(kin)=2530.765 temperature=174.697 | | Etotal =-14670.829 grad(E)=20.915 E(BOND)=1147.040 E(ANGL)=814.902 | | E(DIHE)=2241.505 E(IMPR)=200.945 E(VDW )=1124.734 E(ELEC)=-20233.555 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=26.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.155 E(kin)=20.622 temperature=1.424 | | Etotal =26.188 grad(E)=0.230 E(BOND)=20.674 E(ANGL)=22.574 | | E(DIHE)=3.072 E(IMPR)=7.822 E(VDW )=27.717 E(ELEC)=29.528 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12030.125 E(kin)=2552.582 temperature=176.203 | | Etotal =-14582.707 grad(E)=21.167 E(BOND)=1158.514 E(ANGL)=824.250 | | E(DIHE)=2246.574 E(IMPR)=207.459 E(VDW )=1041.419 E(ELEC)=-20096.938 | | E(HARM)=0.000 E(CDIH)=7.762 E(NCS )=0.000 E(NOE )=28.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.214 E(kin)=30.181 temperature=2.083 | | Etotal =127.285 grad(E)=0.351 E(BOND)=26.264 E(ANGL)=25.621 | | E(DIHE)=8.513 E(IMPR)=10.753 E(VDW )=62.236 E(ELEC)=130.297 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=3.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.01191 0.00565 0.03077 ang. mom. [amu A/ps] : 9062.17139 -69246.64772 -87341.25507 kin. ener. [Kcal/mol] : 0.32543 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-12444.863 E(kin)=2186.656 temperature=150.943 | | Etotal =-14631.519 grad(E)=20.957 E(BOND)=1120.562 E(ANGL)=850.925 | | E(DIHE)=2240.286 E(IMPR)=223.389 E(VDW )=1131.780 E(ELEC)=-20238.374 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=31.823 | | 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 658177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12885.335 E(kin)=2190.983 temperature=151.242 | | Etotal =-15076.318 grad(E)=19.867 E(BOND)=1090.530 E(ANGL)=710.179 | | E(DIHE)=2236.998 E(IMPR)=195.903 E(VDW )=1091.380 E(ELEC)=-20440.130 | | E(HARM)=0.000 E(CDIH)=7.744 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)=-12714.661 E(kin)=2227.008 temperature=153.729 | | Etotal =-14941.669 grad(E)=20.188 E(BOND)=1106.082 E(ANGL)=748.396 | | E(DIHE)=2242.569 E(IMPR)=197.909 E(VDW )=1093.860 E(ELEC)=-20367.668 | | E(HARM)=0.000 E(CDIH)=7.260 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.518 E(kin)=28.378 temperature=1.959 | | Etotal =119.484 grad(E)=0.333 E(BOND)=27.417 E(ANGL)=28.468 | | E(DIHE)=2.947 E(IMPR)=9.813 E(VDW )=14.072 E(ELEC)=57.892 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=2.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12945.050 E(kin)=2173.362 temperature=150.025 | | Etotal =-15118.412 grad(E)=19.461 E(BOND)=1091.911 E(ANGL)=709.641 | | E(DIHE)=2250.895 E(IMPR)=191.417 E(VDW )=1177.068 E(ELEC)=-20574.038 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=28.286 | | 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)=-12930.167 E(kin)=2179.432 temperature=150.444 | | Etotal =-15109.600 grad(E)=19.740 E(BOND)=1088.630 E(ANGL)=725.841 | | E(DIHE)=2241.593 E(IMPR)=193.325 E(VDW )=1169.354 E(ELEC)=-20563.541 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=27.950 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.081 E(kin)=11.491 temperature=0.793 | | Etotal =21.337 grad(E)=0.143 E(BOND)=17.178 E(ANGL)=13.409 | | E(DIHE)=5.089 E(IMPR)=3.956 E(VDW )=25.937 E(ELEC)=46.703 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=1.667 | | 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)=-12822.414 E(kin)=2203.220 temperature=152.087 | | Etotal =-15025.635 grad(E)=19.964 E(BOND)=1097.356 E(ANGL)=737.118 | | E(DIHE)=2242.081 E(IMPR)=195.617 E(VDW )=1131.607 E(ELEC)=-20465.604 | | E(HARM)=0.000 E(CDIH)=7.255 E(NCS )=0.000 E(NOE )=28.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.002 E(kin)=32.164 temperature=2.220 | | Etotal =120.067 grad(E)=0.341 E(BOND)=24.485 E(ANGL)=24.946 | | E(DIHE)=4.187 E(IMPR)=7.825 E(VDW )=43.131 E(ELEC)=111.166 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=2.215 | | 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 658182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12961.618 E(kin)=2175.990 temperature=150.207 | | Etotal =-15137.608 grad(E)=19.418 E(BOND)=1077.738 E(ANGL)=727.286 | | E(DIHE)=2256.479 E(IMPR)=204.834 E(VDW )=1077.113 E(ELEC)=-20519.422 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=29.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12954.457 E(kin)=2174.967 temperature=150.136 | | Etotal =-15129.424 grad(E)=19.664 E(BOND)=1079.452 E(ANGL)=722.669 | | E(DIHE)=2250.982 E(IMPR)=197.007 E(VDW )=1118.266 E(ELEC)=-20535.788 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=29.360 | | 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)=8.660 E(kin)=11.810 temperature=0.815 | | Etotal =13.729 grad(E)=0.161 E(BOND)=13.517 E(ANGL)=13.902 | | E(DIHE)=4.341 E(IMPR)=6.684 E(VDW )=34.956 E(ELEC)=30.870 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=1.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12866.429 E(kin)=2193.802 temperature=151.436 | | Etotal =-15060.231 grad(E)=19.864 E(BOND)=1091.388 E(ANGL)=732.302 | | E(DIHE)=2245.048 E(IMPR)=196.080 E(VDW )=1127.160 E(ELEC)=-20488.999 | | E(HARM)=0.000 E(CDIH)=7.713 E(NCS )=0.000 E(NOE )=29.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.300 E(kin)=30.225 temperature=2.086 | | Etotal =109.851 grad(E)=0.326 E(BOND)=23.061 E(ANGL)=22.928 | | E(DIHE)=5.964 E(IMPR)=7.493 E(VDW )=41.073 E(ELEC)=98.239 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=2.041 | | 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 659847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12939.308 E(kin)=2177.464 temperature=150.309 | | Etotal =-15116.772 grad(E)=19.657 E(BOND)=1092.826 E(ANGL)=762.592 | | E(DIHE)=2244.929 E(IMPR)=204.257 E(VDW )=1133.393 E(ELEC)=-20585.969 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=24.924 | | 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)=-12959.603 E(kin)=2170.690 temperature=149.841 | | Etotal =-15130.293 grad(E)=19.637 E(BOND)=1073.038 E(ANGL)=728.128 | | E(DIHE)=2250.273 E(IMPR)=197.686 E(VDW )=1080.713 E(ELEC)=-20496.956 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=29.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.823 E(kin)=15.477 temperature=1.068 | | Etotal =18.968 grad(E)=0.144 E(BOND)=14.703 E(ANGL)=14.526 | | E(DIHE)=3.682 E(IMPR)=8.123 E(VDW )=34.016 E(ELEC)=40.549 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=4.435 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12889.722 E(kin)=2188.024 temperature=151.038 | | Etotal =-15077.746 grad(E)=19.807 E(BOND)=1086.800 E(ANGL)=731.259 | | E(DIHE)=2246.354 E(IMPR)=196.482 E(VDW )=1115.548 E(ELEC)=-20490.988 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=29.160 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.042 E(kin)=29.073 temperature=2.007 | | Etotal =100.303 grad(E)=0.307 E(BOND)=22.717 E(ANGL)=21.220 | | E(DIHE)=5.932 E(IMPR)=7.687 E(VDW )=44.261 E(ELEC)=87.528 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=2.839 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.00470 0.01408 -0.01746 ang. mom. [amu A/ps] : 921.27631 -19639.65479 31623.85028 kin. ener. [Kcal/mol] : 0.15253 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-13283.115 E(kin)=1798.911 temperature=124.177 | | Etotal =-15082.026 grad(E)=19.867 E(BOND)=1092.826 E(ANGL)=793.386 | | E(DIHE)=2244.929 E(IMPR)=208.209 E(VDW )=1133.393 E(ELEC)=-20585.969 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=24.924 | | 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 661233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13669.677 E(kin)=1837.426 temperature=126.836 | | Etotal =-15507.104 grad(E)=18.201 E(BOND)=1014.306 E(ANGL)=635.731 | | E(DIHE)=2235.364 E(IMPR)=187.803 E(VDW )=1154.607 E(ELEC)=-20773.312 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=31.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13513.566 E(kin)=1858.258 temperature=128.274 | | Etotal =-15371.824 grad(E)=18.622 E(BOND)=1021.654 E(ANGL)=675.088 | | E(DIHE)=2242.244 E(IMPR)=188.055 E(VDW )=1102.985 E(ELEC)=-20637.150 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=27.339 | | 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)=117.708 E(kin)=25.404 temperature=1.754 | | Etotal =102.965 grad(E)=0.334 E(BOND)=25.345 E(ANGL)=30.261 | | E(DIHE)=4.995 E(IMPR)=8.636 E(VDW )=22.657 E(ELEC)=67.133 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=2.871 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13767.488 E(kin)=1802.115 temperature=124.399 | | Etotal =-15569.602 grad(E)=17.951 E(BOND)=1019.417 E(ANGL)=613.600 | | E(DIHE)=2247.431 E(IMPR)=174.709 E(VDW )=1279.766 E(ELEC)=-20940.492 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=27.560 | | 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)=-13732.073 E(kin)=1821.748 temperature=125.754 | | Etotal =-15553.820 grad(E)=18.117 E(BOND)=1009.289 E(ANGL)=642.098 | | E(DIHE)=2241.289 E(IMPR)=179.778 E(VDW )=1206.733 E(ELEC)=-20866.877 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=26.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.705 E(kin)=14.537 temperature=1.003 | | Etotal =27.268 grad(E)=0.147 E(BOND)=23.837 E(ANGL)=13.534 | | E(DIHE)=3.855 E(IMPR)=6.405 E(VDW )=40.174 E(ELEC)=59.954 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=2.814 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13622.819 E(kin)=1840.003 temperature=127.014 | | Etotal =-15462.822 grad(E)=18.370 E(BOND)=1015.471 E(ANGL)=658.593 | | E(DIHE)=2241.766 E(IMPR)=183.917 E(VDW )=1154.859 E(ELEC)=-20752.014 | | E(HARM)=0.000 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=27.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.943 E(kin)=27.597 temperature=1.905 | | Etotal =118.124 grad(E)=0.361 E(BOND)=25.367 E(ANGL)=28.662 | | E(DIHE)=4.487 E(IMPR)=8.656 E(VDW )=61.275 E(ELEC)=131.317 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=2.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13773.879 E(kin)=1820.492 temperature=125.667 | | Etotal =-15594.372 grad(E)=18.024 E(BOND)=997.488 E(ANGL)=623.326 | | E(DIHE)=2249.274 E(IMPR)=182.721 E(VDW )=1204.809 E(ELEC)=-20889.234 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=30.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13771.474 E(kin)=1812.161 temperature=125.092 | | Etotal =-15583.635 grad(E)=18.003 E(BOND)=1003.932 E(ANGL)=626.588 | | E(DIHE)=2246.237 E(IMPR)=177.804 E(VDW )=1242.378 E(ELEC)=-20917.263 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=28.148 | | 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)=4.762 E(kin)=11.323 temperature=0.782 | | Etotal =11.151 grad(E)=0.102 E(BOND)=20.914 E(ANGL)=9.776 | | E(DIHE)=3.327 E(IMPR)=6.002 E(VDW )=15.361 E(ELEC)=24.986 | | E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=2.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13672.371 E(kin)=1830.722 temperature=126.373 | | Etotal =-15503.093 grad(E)=18.247 E(BOND)=1011.625 E(ANGL)=647.924 | | E(DIHE)=2243.257 E(IMPR)=181.879 E(VDW )=1184.032 E(ELEC)=-20807.097 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=27.479 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.373 E(kin)=26.884 temperature=1.856 | | Etotal =112.192 grad(E)=0.347 E(BOND)=24.584 E(ANGL)=28.411 | | E(DIHE)=4.643 E(IMPR)=8.382 E(VDW )=65.451 E(ELEC)=133.314 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=2.719 | | 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 665007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13782.029 E(kin)=1804.781 temperature=124.583 | | Etotal =-15586.810 grad(E)=18.044 E(BOND)=1014.567 E(ANGL)=673.807 | | E(DIHE)=2243.500 E(IMPR)=182.865 E(VDW )=1211.910 E(ELEC)=-20948.317 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=25.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13769.762 E(kin)=1811.804 temperature=125.067 | | Etotal =-15581.566 grad(E)=18.005 E(BOND)=994.650 E(ANGL)=636.571 | | E(DIHE)=2243.412 E(IMPR)=181.020 E(VDW )=1213.786 E(ELEC)=-20887.641 | | E(HARM)=0.000 E(CDIH)=7.836 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.518 E(kin)=12.889 temperature=0.890 | | Etotal =14.373 grad(E)=0.141 E(BOND)=22.159 E(ANGL)=16.639 | | E(DIHE)=2.680 E(IMPR)=4.725 E(VDW )=13.987 E(ELEC)=34.831 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13696.719 E(kin)=1825.993 temperature=126.047 | | Etotal =-15522.711 grad(E)=18.187 E(BOND)=1007.381 E(ANGL)=645.086 | | E(DIHE)=2243.295 E(IMPR)=181.664 E(VDW )=1191.470 E(ELEC)=-20827.233 | | E(HARM)=0.000 E(CDIH)=7.814 E(NCS )=0.000 E(NOE )=27.809 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.005 E(kin)=25.508 temperature=1.761 | | Etotal =103.183 grad(E)=0.326 E(BOND)=25.101 E(ANGL)=26.434 | | E(DIHE)=4.238 E(IMPR)=7.643 E(VDW )=58.547 E(ELEC)=121.857 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=2.632 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.01407 -0.01068 -0.01886 ang. mom. [amu A/ps] : 13080.28035 84388.80806 82585.20712 kin. ener. [Kcal/mol] : 0.19397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-14096.536 E(kin)=1465.417 temperature=101.157 | | Etotal =-15561.953 grad(E)=18.183 E(BOND)=1014.567 E(ANGL)=698.665 | | E(DIHE)=2243.500 E(IMPR)=182.865 E(VDW )=1211.910 E(ELEC)=-20948.317 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=25.069 | | 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 666268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14493.306 E(kin)=1453.908 temperature=100.362 | | Etotal =-15947.214 grad(E)=16.788 E(BOND)=916.849 E(ANGL)=573.101 | | E(DIHE)=2244.394 E(IMPR)=168.979 E(VDW )=1243.343 E(ELEC)=-21126.502 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=26.165 | | 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)=-14343.874 E(kin)=1496.838 temperature=103.326 | | Etotal =-15840.712 grad(E)=16.942 E(BOND)=946.481 E(ANGL)=585.558 | | E(DIHE)=2244.334 E(IMPR)=166.644 E(VDW )=1201.677 E(ELEC)=-21022.824 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=28.462 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.599 E(kin)=25.799 temperature=1.781 | | Etotal =104.594 grad(E)=0.375 E(BOND)=21.335 E(ANGL)=31.299 | | E(DIHE)=3.017 E(IMPR)=6.564 E(VDW )=14.437 E(ELEC)=68.999 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=1.461 | | 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 666678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14562.778 E(kin)=1448.155 temperature=99.965 | | Etotal =-16010.932 grad(E)=16.386 E(BOND)=924.241 E(ANGL)=547.000 | | E(DIHE)=2244.231 E(IMPR)=159.814 E(VDW )=1364.153 E(ELEC)=-21286.148 | | E(HARM)=0.000 E(CDIH)=6.270 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14534.982 E(kin)=1456.742 temperature=100.558 | | Etotal =-15991.724 grad(E)=16.417 E(BOND)=930.778 E(ANGL)=558.361 | | E(DIHE)=2242.491 E(IMPR)=159.635 E(VDW )=1298.227 E(ELEC)=-21217.060 | | E(HARM)=0.000 E(CDIH)=8.266 E(NCS )=0.000 E(NOE )=27.578 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.043 E(kin)=10.291 temperature=0.710 | | Etotal =22.226 grad(E)=0.141 E(BOND)=17.774 E(ANGL)=10.188 | | E(DIHE)=2.080 E(IMPR)=3.875 E(VDW )=27.297 E(ELEC)=46.969 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=2.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14439.428 E(kin)=1476.790 temperature=101.942 | | Etotal =-15916.218 grad(E)=16.680 E(BOND)=938.630 E(ANGL)=571.959 | | E(DIHE)=2243.412 E(IMPR)=163.140 E(VDW )=1249.952 E(ELEC)=-21119.942 | | E(HARM)=0.000 E(CDIH)=8.612 E(NCS )=0.000 E(NOE )=28.020 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.429 E(kin)=28.066 temperature=1.937 | | Etotal =106.856 grad(E)=0.386 E(BOND)=21.147 E(ANGL)=26.956 | | E(DIHE)=2.750 E(IMPR)=6.429 E(VDW )=52.984 E(ELEC)=113.646 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=1.933 | | 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 667033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14556.413 E(kin)=1448.487 temperature=99.988 | | Etotal =-16004.900 grad(E)=16.432 E(BOND)=908.058 E(ANGL)=548.375 | | E(DIHE)=2254.106 E(IMPR)=157.863 E(VDW )=1261.423 E(ELEC)=-21172.863 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=29.303 | | 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)=-14568.687 E(kin)=1447.971 temperature=99.952 | | Etotal =-16016.658 grad(E)=16.318 E(BOND)=920.181 E(ANGL)=551.967 | | E(DIHE)=2249.377 E(IMPR)=157.865 E(VDW )=1299.242 E(ELEC)=-21229.487 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=27.356 | | 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)=4.863 E(kin)=10.095 temperature=0.697 | | Etotal =11.520 grad(E)=0.161 E(BOND)=15.927 E(ANGL)=11.107 | | E(DIHE)=3.649 E(IMPR)=4.785 E(VDW )=33.663 E(ELEC)=38.259 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=2.773 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14482.514 E(kin)=1467.184 temperature=101.279 | | Etotal =-15949.698 grad(E)=16.559 E(BOND)=932.480 E(ANGL)=565.295 | | E(DIHE)=2245.400 E(IMPR)=161.382 E(VDW )=1266.382 E(ELEC)=-21156.457 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=27.799 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.727 E(kin)=27.270 temperature=1.882 | | Etotal =99.489 grad(E)=0.370 E(BOND)=21.408 E(ANGL)=24.787 | | E(DIHE)=4.170 E(IMPR)=6.432 E(VDW )=52.812 E(ELEC)=108.466 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=2.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14546.681 E(kin)=1465.044 temperature=101.131 | | Etotal =-16011.725 grad(E)=16.320 E(BOND)=931.901 E(ANGL)=571.700 | | E(DIHE)=2250.182 E(IMPR)=153.289 E(VDW )=1232.214 E(ELEC)=-21184.663 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=25.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14557.329 E(kin)=1447.780 temperature=99.939 | | Etotal =-16005.109 grad(E)=16.333 E(BOND)=923.184 E(ANGL)=565.801 | | E(DIHE)=2250.804 E(IMPR)=156.586 E(VDW )=1242.185 E(ELEC)=-21177.350 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=26.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.989 E(kin)=13.749 temperature=0.949 | | Etotal =16.905 grad(E)=0.178 E(BOND)=16.133 E(ANGL)=13.544 | | E(DIHE)=1.965 E(IMPR)=6.772 E(VDW )=14.721 E(ELEC)=21.787 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14501.218 E(kin)=1462.333 temperature=100.944 | | Etotal =-15963.551 grad(E)=16.503 E(BOND)=930.156 E(ANGL)=565.422 | | E(DIHE)=2246.751 E(IMPR)=160.183 E(VDW )=1260.333 E(ELEC)=-21161.680 | | E(HARM)=0.000 E(CDIH)=7.857 E(NCS )=0.000 E(NOE )=27.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.248 E(kin)=25.992 temperature=1.794 | | Etotal =89.837 grad(E)=0.347 E(BOND)=20.616 E(ANGL)=22.510 | | E(DIHE)=4.414 E(IMPR)=6.841 E(VDW )=47.495 E(ELEC)=94.996 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=2.215 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.00683 0.01365 -0.00535 ang. mom. [amu A/ps] : -10528.66797 93180.98947 -10320.40742 kin. ener. [Kcal/mol] : 0.07594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-14941.269 E(kin)=1070.456 temperature=73.893 | | Etotal =-16011.725 grad(E)=16.320 E(BOND)=931.901 E(ANGL)=571.700 | | E(DIHE)=2250.182 E(IMPR)=153.289 E(VDW )=1232.214 E(ELEC)=-21184.663 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=25.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15292.482 E(kin)=1103.611 temperature=76.181 | | Etotal =-16396.093 grad(E)=14.274 E(BOND)=849.404 E(ANGL)=469.926 | | E(DIHE)=2242.662 E(IMPR)=145.226 E(VDW )=1306.284 E(ELEC)=-21442.361 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=25.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15159.204 E(kin)=1129.663 temperature=77.980 | | Etotal =-16288.867 grad(E)=14.547 E(BOND)=849.592 E(ANGL)=495.033 | | E(DIHE)=2244.076 E(IMPR)=145.772 E(VDW )=1253.993 E(ELEC)=-21308.298 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=24.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.655 E(kin)=24.167 temperature=1.668 | | Etotal =92.645 grad(E)=0.455 E(BOND)=15.337 E(ANGL)=20.527 | | E(DIHE)=2.437 E(IMPR)=5.572 E(VDW )=22.803 E(ELEC)=78.030 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=1.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15357.347 E(kin)=1095.713 temperature=75.636 | | Etotal =-16453.060 grad(E)=13.996 E(BOND)=838.939 E(ANGL)=461.325 | | E(DIHE)=2235.535 E(IMPR)=142.241 E(VDW )=1407.552 E(ELEC)=-21572.011 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=26.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15329.361 E(kin)=1093.980 temperature=75.517 | | Etotal =-16423.341 grad(E)=14.042 E(BOND)=833.183 E(ANGL)=469.033 | | E(DIHE)=2240.512 E(IMPR)=139.814 E(VDW )=1355.116 E(ELEC)=-21493.143 | | E(HARM)=0.000 E(CDIH)=6.864 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 50 steps ----------------------- | E(kin)+E(total)=18.134 E(kin)=7.742 temperature=0.534 | | Etotal =19.139 grad(E)=0.162 E(BOND)=11.495 E(ANGL)=9.389 | | E(DIHE)=2.787 E(IMPR)=4.272 E(VDW )=33.710 E(ELEC)=49.636 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15244.282 E(kin)=1111.821 temperature=76.748 | | Etotal =-16356.104 grad(E)=14.294 E(BOND)=841.388 E(ANGL)=482.033 | | E(DIHE)=2242.294 E(IMPR)=142.793 E(VDW )=1304.555 E(ELEC)=-21400.720 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=24.809 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.350 E(kin)=25.304 temperature=1.747 | | Etotal =94.845 grad(E)=0.425 E(BOND)=15.843 E(ANGL)=20.585 | | E(DIHE)=3.167 E(IMPR)=5.790 E(VDW )=58.177 E(ELEC)=113.217 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=1.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15349.987 E(kin)=1084.096 temperature=74.834 | | Etotal =-16434.083 grad(E)=14.084 E(BOND)=820.551 E(ANGL)=473.350 | | E(DIHE)=2232.879 E(IMPR)=143.635 E(VDW )=1362.101 E(ELEC)=-21496.598 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=25.168 | | 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)=-15364.135 E(kin)=1085.374 temperature=74.922 | | Etotal =-16449.509 grad(E)=13.944 E(BOND)=837.910 E(ANGL)=473.673 | | E(DIHE)=2233.918 E(IMPR)=139.325 E(VDW )=1383.202 E(ELEC)=-21550.992 | | E(HARM)=0.000 E(CDIH)=7.886 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.247 E(kin)=7.654 temperature=0.528 | | Etotal =10.949 grad(E)=0.092 E(BOND)=9.541 E(ANGL)=8.776 | | E(DIHE)=2.763 E(IMPR)=4.369 E(VDW )=10.395 E(ELEC)=20.886 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=1.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15284.233 E(kin)=1103.005 temperature=76.140 | | Etotal =-16387.239 grad(E)=14.178 E(BOND)=840.228 E(ANGL)=479.246 | | E(DIHE)=2239.502 E(IMPR)=141.637 E(VDW )=1330.770 E(ELEC)=-21450.811 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=25.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.910 E(kin)=24.532 temperature=1.693 | | Etotal =89.307 grad(E)=0.388 E(BOND)=14.155 E(ANGL)=17.992 | | E(DIHE)=4.982 E(IMPR)=5.602 E(VDW )=60.556 E(ELEC)=117.085 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=1.865 | | 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 670073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15331.737 E(kin)=1077.581 temperature=74.385 | | Etotal =-16409.318 grad(E)=14.255 E(BOND)=831.403 E(ANGL)=486.544 | | E(DIHE)=2238.488 E(IMPR)=143.601 E(VDW )=1282.333 E(ELEC)=-21427.846 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=27.823 | | 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)=-15336.210 E(kin)=1084.255 temperature=74.845 | | Etotal =-16420.465 grad(E)=14.029 E(BOND)=837.284 E(ANGL)=473.518 | | E(DIHE)=2236.952 E(IMPR)=141.960 E(VDW )=1311.567 E(ELEC)=-21456.672 | | E(HARM)=0.000 E(CDIH)=7.391 E(NCS )=0.000 E(NOE )=27.534 | | 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)=5.794 E(kin)=9.220 temperature=0.636 | | Etotal =9.114 grad(E)=0.140 E(BOND)=8.989 E(ANGL)=9.007 | | E(DIHE)=3.007 E(IMPR)=3.850 E(VDW )=23.446 E(ELEC)=25.849 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=1.224 | | 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)=-15297.228 E(kin)=1098.318 temperature=75.816 | | Etotal =-16395.545 grad(E)=14.141 E(BOND)=839.492 E(ANGL)=477.814 | | E(DIHE)=2238.865 E(IMPR)=141.718 E(VDW )=1325.970 E(ELEC)=-21452.276 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=25.680 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.852 E(kin)=23.207 temperature=1.602 | | Etotal =78.801 grad(E)=0.349 E(BOND)=13.119 E(ANGL)=16.408 | | E(DIHE)=4.700 E(IMPR)=5.221 E(VDW )=54.376 E(ELEC)=102.251 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=2.032 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : -0.00830 0.00028 0.00633 ang. mom. [amu A/ps] : 6586.32222 21292.88436 5579.07775 kin. ener. [Kcal/mol] : 0.03165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-15674.138 E(kin)=735.180 temperature=50.749 | | Etotal =-16409.318 grad(E)=14.255 E(BOND)=831.403 E(ANGL)=486.544 | | E(DIHE)=2238.488 E(IMPR)=143.601 E(VDW )=1282.333 E(ELEC)=-21427.846 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=27.823 | | 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 670871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16092.793 E(kin)=741.510 temperature=51.186 | | Etotal =-16834.302 grad(E)=11.498 E(BOND)=740.039 E(ANGL)=398.147 | | E(DIHE)=2226.646 E(IMPR)=128.606 E(VDW )=1345.257 E(ELEC)=-21705.749 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=28.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15939.978 E(kin)=775.102 temperature=53.505 | | Etotal =-16715.081 grad(E)=12.068 E(BOND)=762.549 E(ANGL)=411.783 | | E(DIHE)=2229.448 E(IMPR)=131.635 E(VDW )=1298.800 E(ELEC)=-21582.592 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=27.094 | | 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)=125.806 E(kin)=27.493 temperature=1.898 | | Etotal =103.078 grad(E)=0.558 E(BOND)=25.810 E(ANGL)=18.871 | | E(DIHE)=2.694 E(IMPR)=4.504 E(VDW )=24.925 E(ELEC)=86.120 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=1.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16145.271 E(kin)=729.825 temperature=50.379 | | Etotal =-16875.096 grad(E)=11.132 E(BOND)=754.504 E(ANGL)=389.608 | | E(DIHE)=2233.071 E(IMPR)=124.613 E(VDW )=1434.293 E(ELEC)=-21844.253 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=27.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16122.023 E(kin)=730.170 temperature=50.403 | | Etotal =-16852.192 grad(E)=11.401 E(BOND)=747.782 E(ANGL)=395.300 | | E(DIHE)=2228.917 E(IMPR)=126.727 E(VDW )=1383.549 E(ELEC)=-21765.975 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=25.475 | | 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)=13.677 E(kin)=7.133 temperature=0.492 | | Etotal =14.637 grad(E)=0.153 E(BOND)=18.229 E(ANGL)=8.203 | | E(DIHE)=2.234 E(IMPR)=2.909 E(VDW )=24.315 E(ELEC)=35.149 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.752 | | 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)=-16031.001 E(kin)=752.636 temperature=51.954 | | Etotal =-16783.636 grad(E)=11.735 E(BOND)=755.165 E(ANGL)=403.542 | | E(DIHE)=2229.183 E(IMPR)=129.181 E(VDW )=1341.174 E(ELEC)=-21674.283 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=26.284 | | 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)=127.641 E(kin)=30.135 temperature=2.080 | | Etotal =100.596 grad(E)=0.528 E(BOND)=23.532 E(ANGL)=16.722 | | E(DIHE)=2.489 E(IMPR)=4.516 E(VDW )=49.009 E(ELEC)=112.842 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=1.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16135.436 E(kin)=724.895 temperature=50.039 | | Etotal =-16860.331 grad(E)=11.452 E(BOND)=764.807 E(ANGL)=393.360 | | E(DIHE)=2234.797 E(IMPR)=127.686 E(VDW )=1377.153 E(ELEC)=-21790.174 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=25.239 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16143.038 E(kin)=723.240 temperature=49.925 | | Etotal =-16866.278 grad(E)=11.322 E(BOND)=747.846 E(ANGL)=393.738 | | E(DIHE)=2234.790 E(IMPR)=124.091 E(VDW )=1413.169 E(ELEC)=-21811.620 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=24.456 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.554 E(kin)=5.419 temperature=0.374 | | Etotal =6.749 grad(E)=0.123 E(BOND)=19.360 E(ANGL)=6.572 | | E(DIHE)=1.998 E(IMPR)=1.979 E(VDW )=19.753 E(ELEC)=32.269 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16068.346 E(kin)=742.837 temperature=51.277 | | Etotal =-16811.184 grad(E)=11.597 E(BOND)=752.726 E(ANGL)=400.274 | | E(DIHE)=2231.052 E(IMPR)=127.484 E(VDW )=1365.173 E(ELEC)=-21720.062 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=25.675 | | 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 150 steps ----------------------- | E(kin)+E(total)=116.855 E(kin)=28.412 temperature=1.961 | | Etotal =90.990 grad(E)=0.478 E(BOND)=22.494 E(ANGL)=14.906 | | E(DIHE)=3.528 E(IMPR)=4.545 E(VDW )=53.695 E(ELEC)=114.138 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=2.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16109.515 E(kin)=717.725 temperature=49.544 | | Etotal =-16827.240 grad(E)=11.587 E(BOND)=768.970 E(ANGL)=404.938 | | E(DIHE)=2239.661 E(IMPR)=125.315 E(VDW )=1306.444 E(ELEC)=-21701.660 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=21.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16121.823 E(kin)=721.175 temperature=49.782 | | Etotal =-16842.998 grad(E)=11.393 E(BOND)=744.258 E(ANGL)=394.443 | | E(DIHE)=2236.371 E(IMPR)=124.350 E(VDW )=1329.526 E(ELEC)=-21702.810 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=24.992 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.391 E(kin)=6.672 temperature=0.461 | | Etotal =11.785 grad(E)=0.149 E(BOND)=21.293 E(ANGL)=8.381 | | E(DIHE)=2.346 E(IMPR)=2.872 E(VDW )=17.844 E(ELEC)=33.539 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=2.034 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16081.715 E(kin)=737.422 temperature=50.904 | | Etotal =-16819.137 grad(E)=11.546 E(BOND)=750.609 E(ANGL)=398.816 | | E(DIHE)=2232.382 E(IMPR)=126.701 E(VDW )=1356.261 E(ELEC)=-21715.749 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=25.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.945 E(kin)=26.543 temperature=1.832 | | Etotal =80.212 grad(E)=0.430 E(BOND)=22.501 E(ANGL)=13.805 | | E(DIHE)=4.002 E(IMPR)=4.404 E(VDW )=49.802 E(ELEC)=100.537 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=2.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/ps] : 0.01607 0.00253 -0.00125 ang. mom. [amu A/ps] : 30378.49715 -15403.96062 -55755.12894 kin. ener. [Kcal/mol] : 0.07733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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)=-16456.702 E(kin)=370.539 temperature=25.578 | | Etotal =-16827.240 grad(E)=11.587 E(BOND)=768.970 E(ANGL)=404.938 | | E(DIHE)=2239.661 E(IMPR)=125.315 E(VDW )=1306.444 E(ELEC)=-21701.660 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=21.743 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16857.112 E(kin)=372.638 temperature=25.723 | | Etotal =-17229.750 grad(E)=8.265 E(BOND)=671.185 E(ANGL)=316.905 | | E(DIHE)=2228.426 E(IMPR)=104.195 E(VDW )=1371.215 E(ELEC)=-21953.611 | | E(HARM)=0.000 E(CDIH)=6.453 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16714.392 E(kin)=410.740 temperature=28.353 | | Etotal =-17125.132 grad(E)=8.792 E(BOND)=670.533 E(ANGL)=331.820 | | E(DIHE)=2232.682 E(IMPR)=107.492 E(VDW )=1316.280 E(ELEC)=-21814.333 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=24.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.424 E(kin)=28.000 temperature=1.933 | | Etotal =96.010 grad(E)=0.724 E(BOND)=20.758 E(ANGL)=18.422 | | E(DIHE)=3.314 E(IMPR)=4.126 E(VDW )=24.188 E(ELEC)=83.697 | | E(HARM)=0.000 E(CDIH)=0.770 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 | ------------------------------------------------------------------------------- NBONDS: found 674234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16911.111 E(kin)=361.665 temperature=24.965 | | Etotal =-17272.776 grad(E)=7.748 E(BOND)=668.480 E(ANGL)=306.023 | | E(DIHE)=2231.846 E(IMPR)=104.516 E(VDW )=1464.091 E(ELEC)=-22078.362 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=24.338 | | 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)=-16890.328 E(kin)=368.305 temperature=25.424 | | Etotal =-17258.632 grad(E)=7.893 E(BOND)=658.322 E(ANGL)=314.830 | | E(DIHE)=2230.269 E(IMPR)=102.696 E(VDW )=1427.636 E(ELEC)=-22022.366 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=23.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.443 E(kin)=6.765 temperature=0.467 | | Etotal =14.560 grad(E)=0.203 E(BOND)=13.933 E(ANGL)=6.449 | | E(DIHE)=1.458 E(IMPR)=1.737 E(VDW )=27.974 E(ELEC)=42.608 | | E(HARM)=0.000 E(CDIH)=0.362 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16802.360 E(kin)=389.522 temperature=26.888 | | Etotal =-17191.882 grad(E)=8.343 E(BOND)=664.428 E(ANGL)=323.325 | | E(DIHE)=2231.476 E(IMPR)=105.094 E(VDW )=1371.958 E(ELEC)=-21918.349 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=23.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.428 E(kin)=29.412 temperature=2.030 | | Etotal =95.763 grad(E)=0.696 E(BOND)=18.703 E(ANGL)=16.206 | | E(DIHE)=2.830 E(IMPR)=3.971 E(VDW )=61.513 E(ELEC)=123.409 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=1.843 | | 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 675415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16900.918 E(kin)=367.943 temperature=25.399 | | Etotal =-17268.861 grad(E)=7.813 E(BOND)=668.021 E(ANGL)=306.945 | | E(DIHE)=2227.872 E(IMPR)=105.989 E(VDW )=1431.178 E(ELEC)=-22039.121 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=24.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16909.350 E(kin)=361.113 temperature=24.927 | | Etotal =-17270.462 grad(E)=7.801 E(BOND)=655.225 E(ANGL)=312.340 | | E(DIHE)=2228.156 E(IMPR)=103.524 E(VDW )=1455.576 E(ELEC)=-22055.192 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=23.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.313 E(kin)=4.090 temperature=0.282 | | Etotal =6.247 grad(E)=0.090 E(BOND)=12.545 E(ANGL)=5.137 | | E(DIHE)=1.870 E(IMPR)=2.592 E(VDW )=8.577 E(ELEC)=16.306 | | E(HARM)=0.000 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=0.516 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16838.023 E(kin)=380.052 temperature=26.235 | | Etotal =-17218.075 grad(E)=8.162 E(BOND)=661.360 E(ANGL)=319.663 | | E(DIHE)=2230.369 E(IMPR)=104.571 E(VDW )=1399.831 E(ELEC)=-21963.963 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=23.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.993 E(kin)=27.598 temperature=1.905 | | Etotal =86.596 grad(E)=0.625 E(BOND)=17.449 E(ANGL)=14.516 | | E(DIHE)=2.992 E(IMPR)=3.647 E(VDW )=64.038 E(ELEC)=120.013 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16871.605 E(kin)=352.364 temperature=24.323 | | Etotal =-17223.969 grad(E)=8.169 E(BOND)=679.675 E(ANGL)=326.006 | | E(DIHE)=2228.911 E(IMPR)=104.161 E(VDW )=1405.677 E(ELEC)=-21998.641 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=24.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16892.389 E(kin)=358.274 temperature=24.731 | | Etotal =-17250.663 grad(E)=7.887 E(BOND)=653.745 E(ANGL)=314.297 | | E(DIHE)=2227.694 E(IMPR)=103.550 E(VDW )=1410.235 E(ELEC)=-21991.351 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=24.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.684 E(kin)=4.190 temperature=0.289 | | Etotal =12.390 grad(E)=0.093 E(BOND)=13.444 E(ANGL)=5.572 | | E(DIHE)=0.973 E(IMPR)=2.205 E(VDW )=7.009 E(ELEC)=19.200 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.183 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16851.615 E(kin)=374.608 temperature=25.859 | | Etotal =-17226.222 grad(E)=8.093 E(BOND)=659.457 E(ANGL)=318.322 | | E(DIHE)=2229.700 E(IMPR)=104.316 E(VDW )=1402.432 E(ELEC)=-21970.810 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=24.089 | | 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)=99.922 E(kin)=25.779 temperature=1.779 | | Etotal =76.562 grad(E)=0.556 E(BOND)=16.864 E(ANGL)=13.084 | | E(DIHE)=2.880 E(IMPR)=3.375 E(VDW )=55.751 E(ELEC)=105.048 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.527 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97112 -17.33399 -3.02226 velocity [A/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= 14580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17223.969 grad(E)=8.169 E(BOND)=679.675 E(ANGL)=326.006 | | E(DIHE)=2228.911 E(IMPR)=104.161 E(VDW )=1405.677 E(ELEC)=-21998.641 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=24.173 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17231.988 grad(E)=7.871 E(BOND)=675.585 E(ANGL)=322.680 | | E(DIHE)=2228.838 E(IMPR)=103.387 E(VDW )=1405.532 E(ELEC)=-21998.213 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=24.172 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17290.662 grad(E)=5.471 E(BOND)=643.867 E(ANGL)=298.505 | | E(DIHE)=2228.230 E(IMPR)=98.846 E(VDW )=1404.310 E(ELEC)=-21994.369 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=24.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17335.198 grad(E)=4.877 E(BOND)=608.722 E(ANGL)=281.172 | | E(DIHE)=2227.315 E(IMPR)=102.354 E(VDW )=1402.416 E(ELEC)=-21987.034 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=24.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17349.667 grad(E)=7.402 E(BOND)=585.451 E(ANGL)=275.191 | | E(DIHE)=2227.111 E(IMPR)=115.245 E(VDW )=1400.553 E(ELEC)=-21982.931 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=24.118 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17359.442 grad(E)=4.115 E(BOND)=592.153 E(ANGL)=276.686 | | E(DIHE)=2227.164 E(IMPR)=98.109 E(VDW )=1401.223 E(ELEC)=-21984.524 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=24.134 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17384.734 grad(E)=2.444 E(BOND)=579.297 E(ANGL)=269.568 | | E(DIHE)=2227.326 E(IMPR)=93.748 E(VDW )=1400.118 E(ELEC)=-21984.402 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=24.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17391.733 grad(E)=2.838 E(BOND)=575.036 E(ANGL)=266.392 | | E(DIHE)=2227.524 E(IMPR)=94.721 E(VDW )=1399.312 E(ELEC)=-21984.295 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=24.057 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17399.071 grad(E)=4.400 E(BOND)=570.780 E(ANGL)=263.169 | | E(DIHE)=2227.650 E(IMPR)=98.420 E(VDW )=1397.598 E(ELEC)=-21986.226 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=24.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17401.823 grad(E)=2.723 E(BOND)=571.519 E(ANGL)=263.792 | | E(DIHE)=2227.586 E(IMPR)=93.151 E(VDW )=1398.155 E(ELEC)=-21985.563 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=24.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.478 grad(E)=2.217 E(BOND)=567.613 E(ANGL)=261.324 | | E(DIHE)=2227.541 E(IMPR)=90.894 E(VDW )=1396.565 E(ELEC)=-21987.003 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=24.062 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17414.290 grad(E)=2.825 E(BOND)=567.058 E(ANGL)=260.926 | | E(DIHE)=2227.541 E(IMPR)=91.994 E(VDW )=1396.056 E(ELEC)=-21987.496 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=24.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.261 grad(E)=2.688 E(BOND)=563.722 E(ANGL)=257.976 | | E(DIHE)=2227.506 E(IMPR)=89.660 E(VDW )=1393.672 E(ELEC)=-21989.498 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=24.143 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.282 grad(E)=2.799 E(BOND)=563.696 E(ANGL)=257.921 | | E(DIHE)=2227.507 E(IMPR)=89.889 E(VDW )=1393.580 E(ELEC)=-21989.582 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=24.147 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.135 grad(E)=2.643 E(BOND)=562.206 E(ANGL)=255.281 | | E(DIHE)=2227.721 E(IMPR)=89.097 E(VDW )=1391.062 E(ELEC)=-21993.294 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=24.249 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17438.381 grad(E)=2.271 E(BOND)=562.054 E(ANGL)=255.386 | | E(DIHE)=2227.685 E(IMPR)=88.186 E(VDW )=1391.356 E(ELEC)=-21992.814 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=24.232 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.206 grad(E)=1.695 E(BOND)=561.934 E(ANGL)=252.469 | | E(DIHE)=2227.591 E(IMPR)=87.012 E(VDW )=1389.662 E(ELEC)=-21997.653 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=24.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.474 grad(E)=2.498 E(BOND)=563.865 E(ANGL)=251.018 | | E(DIHE)=2227.550 E(IMPR)=89.081 E(VDW )=1388.301 E(ELEC)=-22002.129 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=24.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17467.193 grad(E)=2.629 E(BOND)=567.029 E(ANGL)=248.577 | | E(DIHE)=2227.375 E(IMPR)=90.350 E(VDW )=1385.746 E(ELEC)=-22016.275 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=24.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17467.222 grad(E)=2.749 E(BOND)=567.329 E(ANGL)=248.598 | | E(DIHE)=2227.370 E(IMPR)=90.740 E(VDW )=1385.652 E(ELEC)=-22016.931 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=24.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17472.748 grad(E)=4.302 E(BOND)=572.619 E(ANGL)=248.794 | | E(DIHE)=2227.041 E(IMPR)=96.599 E(VDW )=1383.867 E(ELEC)=-22031.969 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=24.832 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17476.298 grad(E)=2.426 E(BOND)=569.525 E(ANGL)=248.164 | | E(DIHE)=2227.144 E(IMPR)=90.482 E(VDW )=1384.406 E(ELEC)=-22026.191 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=24.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17485.425 grad(E)=1.476 E(BOND)=570.584 E(ANGL)=246.732 | | E(DIHE)=2226.865 E(IMPR)=88.771 E(VDW )=1383.597 E(ELEC)=-22032.312 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=24.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17486.272 grad(E)=1.827 E(BOND)=571.963 E(ANGL)=246.574 | | E(DIHE)=2226.759 E(IMPR)=89.457 E(VDW )=1383.359 E(ELEC)=-22034.824 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=24.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17491.244 grad(E)=2.211 E(BOND)=572.149 E(ANGL)=245.217 | | E(DIHE)=2226.763 E(IMPR)=89.636 E(VDW )=1382.570 E(ELEC)=-22038.137 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=24.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17491.318 grad(E)=1.962 E(BOND)=572.015 E(ANGL)=245.291 | | E(DIHE)=2226.760 E(IMPR)=89.209 E(VDW )=1382.643 E(ELEC)=-22037.780 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=24.901 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17496.714 grad(E)=1.712 E(BOND)=571.531 E(ANGL)=244.467 | | E(DIHE)=2226.688 E(IMPR)=88.348 E(VDW )=1381.996 E(ELEC)=-22040.308 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=24.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17496.741 grad(E)=1.834 E(BOND)=571.570 E(ANGL)=244.453 | | E(DIHE)=2226.684 E(IMPR)=88.525 E(VDW )=1381.956 E(ELEC)=-22040.496 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=24.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.287 grad(E)=1.430 E(BOND)=569.953 E(ANGL)=244.227 | | E(DIHE)=2226.396 E(IMPR)=87.692 E(VDW )=1381.446 E(ELEC)=-22043.515 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=24.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17504.394 grad(E)=2.014 E(BOND)=569.624 E(ANGL)=244.596 | | E(DIHE)=2226.238 E(IMPR)=88.772 E(VDW )=1381.234 E(ELEC)=-22045.363 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=24.746 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17510.498 grad(E)=2.249 E(BOND)=567.299 E(ANGL)=245.898 | | E(DIHE)=2226.031 E(IMPR)=89.827 E(VDW )=1380.972 E(ELEC)=-22050.880 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=24.528 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17510.759 grad(E)=1.839 E(BOND)=567.425 E(ANGL)=245.511 | | E(DIHE)=2226.060 E(IMPR)=88.847 E(VDW )=1380.976 E(ELEC)=-22049.953 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=24.563 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.407 grad(E)=1.294 E(BOND)=565.409 E(ANGL)=245.596 | | E(DIHE)=2225.821 E(IMPR)=88.566 E(VDW )=1380.978 E(ELEC)=-22052.978 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=24.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.430 grad(E)=1.377 E(BOND)=565.370 E(ANGL)=245.654 | | E(DIHE)=2225.807 E(IMPR)=88.743 E(VDW )=1380.988 E(ELEC)=-22053.187 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=24.347 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17520.577 grad(E)=1.138 E(BOND)=563.682 E(ANGL)=244.663 | | E(DIHE)=2225.932 E(IMPR)=88.435 E(VDW )=1381.020 E(ELEC)=-22054.313 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=24.205 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17520.992 grad(E)=1.518 E(BOND)=563.313 E(ANGL)=244.511 | | E(DIHE)=2225.996 E(IMPR)=88.984 E(VDW )=1381.068 E(ELEC)=-22054.797 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=24.147 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17523.934 grad(E)=2.449 E(BOND)=563.024 E(ANGL)=243.500 | | E(DIHE)=2226.127 E(IMPR)=90.694 E(VDW )=1381.567 E(ELEC)=-22058.572 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=23.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17524.359 grad(E)=1.763 E(BOND)=562.937 E(ANGL)=243.638 | | E(DIHE)=2226.088 E(IMPR)=89.375 E(VDW )=1381.413 E(ELEC)=-22057.586 | | E(HARM)=0.000 E(CDIH)=5.749 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17529.288 grad(E)=1.168 E(BOND)=563.019 E(ANGL)=243.020 | | E(DIHE)=2225.938 E(IMPR)=88.565 E(VDW )=1381.920 E(ELEC)=-22061.415 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=23.944 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17530.642 grad(E)=1.558 E(BOND)=563.963 E(ANGL)=243.114 | | E(DIHE)=2225.827 E(IMPR)=89.111 E(VDW )=1382.471 E(ELEC)=-22064.717 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=23.883 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17533.354 grad(E)=2.548 E(BOND)=565.884 E(ANGL)=243.237 | | E(DIHE)=2225.535 E(IMPR)=90.949 E(VDW )=1383.752 E(ELEC)=-22072.200 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=23.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17534.032 grad(E)=1.694 E(BOND)=565.068 E(ANGL)=243.056 | | E(DIHE)=2225.617 E(IMPR)=89.285 E(VDW )=1383.322 E(ELEC)=-22069.893 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=23.821 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.472 grad(E)=1.071 E(BOND)=566.681 E(ANGL)=242.896 | | E(DIHE)=2225.470 E(IMPR)=88.529 E(VDW )=1384.366 E(ELEC)=-22075.865 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=23.767 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17538.942 grad(E)=1.352 E(BOND)=567.867 E(ANGL)=243.100 | | E(DIHE)=2225.415 E(IMPR)=88.888 E(VDW )=1384.887 E(ELEC)=-22078.535 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=23.745 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.908 grad(E)=1.083 E(BOND)=568.568 E(ANGL)=241.965 | | E(DIHE)=2225.396 E(IMPR)=88.373 E(VDW )=1386.034 E(ELEC)=-22082.624 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=23.748 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17543.212 grad(E)=1.393 E(BOND)=569.129 E(ANGL)=241.736 | | E(DIHE)=2225.402 E(IMPR)=88.771 E(VDW )=1386.487 E(ELEC)=-22084.105 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=23.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17546.185 grad(E)=1.889 E(BOND)=569.906 E(ANGL)=240.778 | | E(DIHE)=2225.542 E(IMPR)=88.989 E(VDW )=1388.099 E(ELEC)=-22088.927 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=23.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17546.487 grad(E)=1.412 E(BOND)=569.498 E(ANGL)=240.863 | | E(DIHE)=2225.504 E(IMPR)=88.349 E(VDW )=1387.699 E(ELEC)=-22087.809 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=23.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.263 grad(E)=1.399 E(BOND)=570.038 E(ANGL)=240.978 | | E(DIHE)=2225.439 E(IMPR)=87.969 E(VDW )=1389.055 E(ELEC)=-22092.244 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=23.824 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17549.329 grad(E)=1.199 E(BOND)=569.885 E(ANGL)=240.908 | | E(DIHE)=2225.445 E(IMPR)=87.740 E(VDW )=1388.866 E(ELEC)=-22091.659 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=23.818 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17552.155 grad(E)=0.911 E(BOND)=569.692 E(ANGL)=241.337 | | E(DIHE)=2225.237 E(IMPR)=87.316 E(VDW )=1389.673 E(ELEC)=-22094.953 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=23.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17552.625 grad(E)=1.271 E(BOND)=569.922 E(ANGL)=241.833 | | E(DIHE)=2225.120 E(IMPR)=87.660 E(VDW )=1390.198 E(ELEC)=-22096.946 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=23.864 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17555.216 grad(E)=1.677 E(BOND)=569.114 E(ANGL)=242.288 | | E(DIHE)=2225.149 E(IMPR)=88.272 E(VDW )=1391.470 E(ELEC)=-22101.148 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=23.946 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17555.340 grad(E)=1.364 E(BOND)=569.158 E(ANGL)=242.136 | | E(DIHE)=2225.141 E(IMPR)=87.776 E(VDW )=1391.232 E(ELEC)=-22100.411 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=23.930 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17558.644 grad(E)=0.945 E(BOND)=567.659 E(ANGL)=241.871 | | E(DIHE)=2225.189 E(IMPR)=87.068 E(VDW )=1392.236 E(ELEC)=-22102.339 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=24.005 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17558.807 grad(E)=1.145 E(BOND)=567.458 E(ANGL)=241.945 | | E(DIHE)=2225.207 E(IMPR)=87.220 E(VDW )=1392.538 E(ELEC)=-22102.868 | | E(HARM)=0.000 E(CDIH)=5.667 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17560.514 grad(E)=1.702 E(BOND)=565.593 E(ANGL)=241.449 | | E(DIHE)=2224.917 E(IMPR)=88.044 E(VDW )=1393.638 E(ELEC)=-22103.876 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=24.050 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17560.685 grad(E)=1.281 E(BOND)=565.931 E(ANGL)=241.499 | | E(DIHE)=2224.982 E(IMPR)=87.462 E(VDW )=1393.372 E(ELEC)=-22103.644 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=24.044 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17562.839 grad(E)=0.793 E(BOND)=564.946 E(ANGL)=241.406 | | E(DIHE)=2224.698 E(IMPR)=87.098 E(VDW )=1394.308 E(ELEC)=-22104.995 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=24.028 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17562.886 grad(E)=0.902 E(BOND)=564.863 E(ANGL)=241.448 | | E(DIHE)=2224.651 E(IMPR)=87.200 E(VDW )=1394.475 E(ELEC)=-22105.226 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=24.026 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.596 grad(E)=0.667 E(BOND)=565.025 E(ANGL)=241.593 | | E(DIHE)=2224.605 E(IMPR)=86.938 E(VDW )=1395.030 E(ELEC)=-22107.398 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=23.991 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.397 grad(E)=0.988 E(BOND)=565.707 E(ANGL)=242.082 | | E(DIHE)=2224.561 E(IMPR)=87.175 E(VDW )=1395.789 E(ELEC)=-22110.214 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=23.949 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-17567.224 grad(E)=1.509 E(BOND)=567.174 E(ANGL)=242.161 | | E(DIHE)=2224.535 E(IMPR)=87.900 E(VDW )=1397.414 E(ELEC)=-22115.794 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=23.850 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17567.370 grad(E)=1.167 E(BOND)=566.756 E(ANGL)=242.073 | | E(DIHE)=2224.536 E(IMPR)=87.404 E(VDW )=1397.054 E(ELEC)=-22114.601 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=23.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.482 grad(E)=0.958 E(BOND)=567.181 E(ANGL)=241.477 | | E(DIHE)=2224.454 E(IMPR)=87.340 E(VDW )=1398.444 E(ELEC)=-22117.743 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=23.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.492 grad(E)=1.027 E(BOND)=567.243 E(ANGL)=241.457 | | E(DIHE)=2224.449 E(IMPR)=87.423 E(VDW )=1398.552 E(ELEC)=-22117.979 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=23.790 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17571.376 grad(E)=0.857 E(BOND)=567.289 E(ANGL)=240.707 | | E(DIHE)=2224.566 E(IMPR)=87.018 E(VDW )=1399.922 E(ELEC)=-22120.189 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=23.735 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17571.418 grad(E)=0.991 E(BOND)=567.364 E(ANGL)=240.623 | | E(DIHE)=2224.590 E(IMPR)=87.107 E(VDW )=1400.170 E(ELEC)=-22120.576 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=23.727 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17572.760 grad(E)=1.256 E(BOND)=568.181 E(ANGL)=240.331 | | E(DIHE)=2224.712 E(IMPR)=87.373 E(VDW )=1401.754 E(ELEC)=-22124.331 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=23.680 | | 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= -0.0001 ----------------------- | Etotal =-17572.851 grad(E)=0.982 E(BOND)=567.951 E(ANGL)=240.347 | | E(DIHE)=2224.686 E(IMPR)=87.076 E(VDW )=1401.427 E(ELEC)=-22123.575 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=23.688 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.578 grad(E)=0.793 E(BOND)=568.898 E(ANGL)=240.325 | | E(DIHE)=2224.608 E(IMPR)=86.951 E(VDW )=1402.766 E(ELEC)=-22127.310 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17574.669 grad(E)=0.983 E(BOND)=569.282 E(ANGL)=240.387 | | E(DIHE)=2224.591 E(IMPR)=87.123 E(VDW )=1403.164 E(ELEC)=-22128.387 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=23.651 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17575.789 grad(E)=1.472 E(BOND)=570.373 E(ANGL)=240.560 | | E(DIHE)=2224.547 E(IMPR)=87.632 E(VDW )=1405.043 E(ELEC)=-22133.093 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17575.982 grad(E)=1.029 E(BOND)=569.996 E(ANGL)=240.462 | | E(DIHE)=2224.556 E(IMPR)=87.128 E(VDW )=1404.512 E(ELEC)=-22131.791 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=23.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.700 grad(E)=0.655 E(BOND)=570.031 E(ANGL)=240.466 | | E(DIHE)=2224.589 E(IMPR)=86.656 E(VDW )=1405.973 E(ELEC)=-22134.540 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=23.558 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17577.881 grad(E)=0.829 E(BOND)=570.223 E(ANGL)=240.573 | | E(DIHE)=2224.612 E(IMPR)=86.716 E(VDW )=1406.643 E(ELEC)=-22135.764 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=23.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.461 grad(E)=0.713 E(BOND)=569.013 E(ANGL)=240.258 | | E(DIHE)=2224.476 E(IMPR)=86.615 E(VDW )=1408.097 E(ELEC)=-22136.936 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=23.458 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17579.596 grad(E)=0.937 E(BOND)=568.667 E(ANGL)=240.221 | | E(DIHE)=2224.430 E(IMPR)=86.818 E(VDW )=1408.679 E(ELEC)=-22137.392 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=23.429 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17580.597 grad(E)=1.295 E(BOND)=567.881 E(ANGL)=240.129 | | E(DIHE)=2224.143 E(IMPR)=87.323 E(VDW )=1410.790 E(ELEC)=-22139.780 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=23.341 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17580.807 grad(E)=0.873 E(BOND)=568.023 E(ANGL)=240.090 | | E(DIHE)=2224.225 E(IMPR)=86.843 E(VDW )=1410.158 E(ELEC)=-22139.080 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=23.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.147 grad(E)=0.613 E(BOND)=567.871 E(ANGL)=240.042 | | E(DIHE)=2224.125 E(IMPR)=86.828 E(VDW )=1411.408 E(ELEC)=-22141.385 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=23.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17582.252 grad(E)=0.775 E(BOND)=567.915 E(ANGL)=240.090 | | E(DIHE)=2224.093 E(IMPR)=87.026 E(VDW )=1411.880 E(ELEC)=-22142.235 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=23.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17583.579 grad(E)=0.674 E(BOND)=568.080 E(ANGL)=240.158 | | E(DIHE)=2224.037 E(IMPR)=87.086 E(VDW )=1413.314 E(ELEC)=-22145.235 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=23.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17583.618 grad(E)=0.795 E(BOND)=568.173 E(ANGL)=240.212 | | E(DIHE)=2224.028 E(IMPR)=87.219 E(VDW )=1413.612 E(ELEC)=-22145.846 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=23.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17584.543 grad(E)=1.244 E(BOND)=567.884 E(ANGL)=239.983 | | E(DIHE)=2223.895 E(IMPR)=87.716 E(VDW )=1415.567 E(ELEC)=-22148.504 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=23.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17584.651 grad(E)=0.920 E(BOND)=567.897 E(ANGL)=240.000 | | E(DIHE)=2223.926 E(IMPR)=87.369 E(VDW )=1415.082 E(ELEC)=-22147.855 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=23.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.833 grad(E)=0.690 E(BOND)=567.520 E(ANGL)=239.675 | | E(DIHE)=2223.848 E(IMPR)=87.261 E(VDW )=1416.603 E(ELEC)=-22149.642 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=23.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17585.859 grad(E)=0.792 E(BOND)=567.492 E(ANGL)=239.647 | | E(DIHE)=2223.836 E(IMPR)=87.347 E(VDW )=1416.867 E(ELEC)=-22149.946 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=23.294 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17586.965 grad(E)=0.708 E(BOND)=567.644 E(ANGL)=239.535 | | E(DIHE)=2223.774 E(IMPR)=87.090 E(VDW )=1418.206 E(ELEC)=-22152.173 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=23.308 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17587.032 grad(E)=0.896 E(BOND)=567.749 E(ANGL)=239.541 | | E(DIHE)=2223.757 E(IMPR)=87.180 E(VDW )=1418.632 E(ELEC)=-22152.870 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=23.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17588.199 grad(E)=0.729 E(BOND)=568.602 E(ANGL)=239.730 | | E(DIHE)=2223.534 E(IMPR)=86.739 E(VDW )=1420.419 E(ELEC)=-22156.313 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=23.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17588.199 grad(E)=0.726 E(BOND)=568.597 E(ANGL)=239.728 | | E(DIHE)=2223.535 E(IMPR)=86.738 E(VDW )=1420.411 E(ELEC)=-22156.296 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=23.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17589.227 grad(E)=0.578 E(BOND)=569.243 E(ANGL)=239.869 | | E(DIHE)=2223.473 E(IMPR)=86.458 E(VDW )=1421.678 E(ELEC)=-22159.028 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=23.355 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17589.367 grad(E)=0.795 E(BOND)=569.693 E(ANGL)=240.018 | | E(DIHE)=2223.445 E(IMPR)=86.511 E(VDW )=1422.358 E(ELEC)=-22160.471 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=23.363 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17590.019 grad(E)=1.096 E(BOND)=570.616 E(ANGL)=239.991 | | E(DIHE)=2223.536 E(IMPR)=86.702 E(VDW )=1424.310 E(ELEC)=-22164.233 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=23.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17590.177 grad(E)=0.720 E(BOND)=570.269 E(ANGL)=239.963 | | E(DIHE)=2223.506 E(IMPR)=86.397 E(VDW )=1423.705 E(ELEC)=-22163.081 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=23.373 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.162 grad(E)=0.505 E(BOND)=570.190 E(ANGL)=239.396 | | E(DIHE)=2223.542 E(IMPR)=86.367 E(VDW )=1424.750 E(ELEC)=-22164.493 | | E(HARM)=0.000 E(CDIH)=5.704 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.449 grad(E)=0.707 E(BOND)=570.301 E(ANGL)=239.007 | | E(DIHE)=2223.583 E(IMPR)=86.601 E(VDW )=1425.714 E(ELEC)=-22165.767 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=23.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17592.733 grad(E)=0.691 E(BOND)=570.330 E(ANGL)=238.426 | | E(DIHE)=2223.379 E(IMPR)=86.856 E(VDW )=1427.706 E(ELEC)=-22168.641 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=23.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17592.736 grad(E)=0.726 E(BOND)=570.348 E(ANGL)=238.407 | | E(DIHE)=2223.371 E(IMPR)=86.900 E(VDW )=1427.812 E(ELEC)=-22168.790 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=23.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17593.761 grad(E)=1.021 E(BOND)=570.783 E(ANGL)=238.504 | | E(DIHE)=2223.268 E(IMPR)=87.175 E(VDW )=1430.002 E(ELEC)=-22172.678 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=23.408 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17593.806 grad(E)=0.839 E(BOND)=570.654 E(ANGL)=238.453 | | E(DIHE)=2223.283 E(IMPR)=87.011 E(VDW )=1429.626 E(ELEC)=-22172.022 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=23.410 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.523 grad(E)=0.974 E(BOND)=571.152 E(ANGL)=238.860 | | E(DIHE)=2223.351 E(IMPR)=87.024 E(VDW )=1431.501 E(ELEC)=-22175.526 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=23.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17594.610 grad(E)=0.703 E(BOND)=570.986 E(ANGL)=238.730 | | E(DIHE)=2223.331 E(IMPR)=86.838 E(VDW )=1431.031 E(ELEC)=-22174.658 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=23.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.442 grad(E)=0.519 E(BOND)=570.785 E(ANGL)=238.778 | | E(DIHE)=2223.337 E(IMPR)=86.677 E(VDW )=1431.959 E(ELEC)=-22176.083 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=23.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17595.676 grad(E)=0.754 E(BOND)=570.751 E(ANGL)=238.916 | | E(DIHE)=2223.347 E(IMPR)=86.771 E(VDW )=1432.787 E(ELEC)=-22177.332 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=23.340 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17596.172 grad(E)=1.104 E(BOND)=570.344 E(ANGL)=239.036 | | E(DIHE)=2223.209 E(IMPR)=86.885 E(VDW )=1434.464 E(ELEC)=-22179.201 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=23.294 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17596.370 grad(E)=0.670 E(BOND)=570.432 E(ANGL)=238.956 | | E(DIHE)=2223.255 E(IMPR)=86.578 E(VDW )=1433.874 E(ELEC)=-22178.553 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=23.310 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.203 grad(E)=0.489 E(BOND)=570.115 E(ANGL)=238.891 | | E(DIHE)=2223.204 E(IMPR)=86.368 E(VDW )=1434.701 E(ELEC)=-22179.573 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=23.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.517 grad(E)=0.713 E(BOND)=569.965 E(ANGL)=238.959 | | E(DIHE)=2223.155 E(IMPR)=86.366 E(VDW )=1435.622 E(ELEC)=-22180.685 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=23.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17598.180 grad(E)=1.122 E(BOND)=570.086 E(ANGL)=239.198 | | E(DIHE)=2223.287 E(IMPR)=86.772 E(VDW )=1437.396 E(ELEC)=-22183.937 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=23.204 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17598.323 grad(E)=0.760 E(BOND)=569.993 E(ANGL)=239.092 | | E(DIHE)=2223.245 E(IMPR)=86.415 E(VDW )=1436.864 E(ELEC)=-22182.975 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.323 grad(E)=0.536 E(BOND)=570.417 E(ANGL)=239.313 | | E(DIHE)=2223.293 E(IMPR)=86.296 E(VDW )=1438.180 E(ELEC)=-22185.785 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=23.179 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17599.384 grad(E)=0.662 E(BOND)=570.625 E(ANGL)=239.429 | | E(DIHE)=2223.311 E(IMPR)=86.379 E(VDW )=1438.602 E(ELEC)=-22186.671 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=23.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17600.360 grad(E)=0.594 E(BOND)=570.993 E(ANGL)=239.376 | | E(DIHE)=2223.235 E(IMPR)=86.307 E(VDW )=1439.891 E(ELEC)=-22189.116 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=23.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17600.406 grad(E)=0.732 E(BOND)=571.145 E(ANGL)=239.395 | | E(DIHE)=2223.218 E(IMPR)=86.405 E(VDW )=1440.242 E(ELEC)=-22189.769 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=23.135 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17601.149 grad(E)=0.963 E(BOND)=571.202 E(ANGL)=239.072 | | E(DIHE)=2223.169 E(IMPR)=86.619 E(VDW )=1441.788 E(ELEC)=-22191.997 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=23.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17601.209 grad(E)=0.740 E(BOND)=571.148 E(ANGL)=239.110 | | E(DIHE)=2223.178 E(IMPR)=86.436 E(VDW )=1441.453 E(ELEC)=-22191.522 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=23.125 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17602.063 grad(E)=0.579 E(BOND)=571.206 E(ANGL)=238.879 | | E(DIHE)=2223.192 E(IMPR)=86.333 E(VDW )=1442.671 E(ELEC)=-22193.308 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=23.121 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17602.066 grad(E)=0.616 E(BOND)=571.223 E(ANGL)=238.872 | | E(DIHE)=2223.194 E(IMPR)=86.356 E(VDW )=1442.754 E(ELEC)=-22193.428 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17602.791 grad(E)=0.625 E(BOND)=571.319 E(ANGL)=239.011 | | E(DIHE)=2223.211 E(IMPR)=86.246 E(VDW )=1443.628 E(ELEC)=-22195.127 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=23.118 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17602.826 grad(E)=0.779 E(BOND)=571.384 E(ANGL)=239.075 | | E(DIHE)=2223.217 E(IMPR)=86.308 E(VDW )=1443.872 E(ELEC)=-22195.594 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=23.118 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.565 grad(E)=0.652 E(BOND)=571.607 E(ANGL)=239.384 | | E(DIHE)=2223.181 E(IMPR)=86.090 E(VDW )=1444.981 E(ELEC)=-22197.720 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=23.119 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.566 grad(E)=0.633 E(BOND)=571.597 E(ANGL)=239.373 | | E(DIHE)=2223.182 E(IMPR)=86.083 E(VDW )=1444.951 E(ELEC)=-22197.663 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=23.119 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.311 grad(E)=0.459 E(BOND)=571.623 E(ANGL)=239.324 | | E(DIHE)=2223.133 E(IMPR)=85.973 E(VDW )=1445.623 E(ELEC)=-22198.948 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=23.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.615 grad(E)=0.660 E(BOND)=571.831 E(ANGL)=239.390 | | E(DIHE)=2223.081 E(IMPR)=86.072 E(VDW )=1446.421 E(ELEC)=-22200.439 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=23.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17605.079 grad(E)=1.071 E(BOND)=571.550 E(ANGL)=239.105 | | E(DIHE)=2223.162 E(IMPR)=86.389 E(VDW )=1447.984 E(ELEC)=-22202.277 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=23.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17605.288 grad(E)=0.647 E(BOND)=571.587 E(ANGL)=239.165 | | E(DIHE)=2223.131 E(IMPR)=86.020 E(VDW )=1447.419 E(ELEC)=-22201.623 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=23.102 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.101 grad(E)=0.464 E(BOND)=571.011 E(ANGL)=238.817 | | E(DIHE)=2223.139 E(IMPR)=85.853 E(VDW )=1448.407 E(ELEC)=-22202.246 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=23.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17606.156 grad(E)=0.581 E(BOND)=570.885 E(ANGL)=238.742 | | E(DIHE)=2223.144 E(IMPR)=85.892 E(VDW )=1448.746 E(ELEC)=-22202.454 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=23.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17606.845 grad(E)=0.708 E(BOND)=570.860 E(ANGL)=238.809 | | E(DIHE)=2223.139 E(IMPR)=85.884 E(VDW )=1449.802 E(ELEC)=-22204.206 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=23.068 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.845 grad(E)=0.698 E(BOND)=570.859 E(ANGL)=238.806 | | E(DIHE)=2223.139 E(IMPR)=85.879 E(VDW )=1449.787 E(ELEC)=-22204.182 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=23.068 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.470 grad(E)=0.674 E(BOND)=571.270 E(ANGL)=239.171 | | E(DIHE)=2223.119 E(IMPR)=85.877 E(VDW )=1450.820 E(ELEC)=-22206.624 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=23.061 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17607.475 grad(E)=0.615 E(BOND)=571.224 E(ANGL)=239.132 | | E(DIHE)=2223.121 E(IMPR)=85.840 E(VDW )=1450.731 E(ELEC)=-22206.417 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=23.062 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17608.131 grad(E)=0.463 E(BOND)=571.433 E(ANGL)=239.292 | | E(DIHE)=2223.084 E(IMPR)=85.811 E(VDW )=1451.429 E(ELEC)=-22208.081 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=23.061 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17608.216 grad(E)=0.626 E(BOND)=571.599 E(ANGL)=239.412 | | E(DIHE)=2223.067 E(IMPR)=85.939 E(VDW )=1451.792 E(ELEC)=-22208.932 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=23.061 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17608.797 grad(E)=0.839 E(BOND)=571.625 E(ANGL)=239.377 | | E(DIHE)=2223.078 E(IMPR)=86.060 E(VDW )=1452.903 E(ELEC)=-22210.716 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=23.049 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17608.825 grad(E)=0.682 E(BOND)=571.594 E(ANGL)=239.366 | | E(DIHE)=2223.075 E(IMPR)=85.956 E(VDW )=1452.704 E(ELEC)=-22210.401 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=23.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.468 grad(E)=0.526 E(BOND)=571.523 E(ANGL)=239.194 | | E(DIHE)=2223.099 E(IMPR)=85.907 E(VDW )=1453.622 E(ELEC)=-22211.683 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=23.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17609.469 grad(E)=0.555 E(BOND)=571.526 E(ANGL)=239.189 | | E(DIHE)=2223.101 E(IMPR)=85.925 E(VDW )=1453.675 E(ELEC)=-22211.756 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=23.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17610.097 grad(E)=0.385 E(BOND)=571.606 E(ANGL)=239.093 | | E(DIHE)=2223.081 E(IMPR)=85.822 E(VDW )=1454.359 E(ELEC)=-22212.964 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-17610.280 grad(E)=0.531 E(BOND)=571.802 E(ANGL)=239.092 | | E(DIHE)=2223.066 E(IMPR)=85.883 E(VDW )=1454.987 E(ELEC)=-22214.052 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=23.012 | | 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= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-17610.779 grad(E)=0.837 E(BOND)=572.446 E(ANGL)=239.426 | | E(DIHE)=2223.098 E(IMPR)=85.965 E(VDW )=1456.109 E(ELEC)=-22216.731 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=23.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17610.841 grad(E)=0.615 E(BOND)=572.247 E(ANGL)=239.317 | | E(DIHE)=2223.089 E(IMPR)=85.831 E(VDW )=1455.827 E(ELEC)=-22216.067 | | E(HARM)=0.000 E(CDIH)=5.910 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17611.447 grad(E)=0.493 E(BOND)=572.757 E(ANGL)=239.570 | | E(DIHE)=2223.233 E(IMPR)=85.663 E(VDW )=1456.685 E(ELEC)=-22218.203 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=22.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17611.451 grad(E)=0.532 E(BOND)=572.815 E(ANGL)=239.599 | | E(DIHE)=2223.246 E(IMPR)=85.675 E(VDW )=1456.760 E(ELEC)=-22218.390 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=22.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.035 grad(E)=0.487 E(BOND)=572.600 E(ANGL)=239.351 | | E(DIHE)=2223.312 E(IMPR)=85.664 E(VDW )=1457.422 E(ELEC)=-22219.200 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=22.981 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17612.079 grad(E)=0.634 E(BOND)=572.564 E(ANGL)=239.288 | | E(DIHE)=2223.337 E(IMPR)=85.752 E(VDW )=1457.661 E(ELEC)=-22219.489 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=22.976 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.550 grad(E)=0.730 E(BOND)=572.228 E(ANGL)=238.929 | | E(DIHE)=2223.320 E(IMPR)=85.821 E(VDW )=1458.516 E(ELEC)=-22220.164 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=22.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17612.581 grad(E)=0.572 E(BOND)=572.273 E(ANGL)=238.986 | | E(DIHE)=2223.322 E(IMPR)=85.723 E(VDW )=1458.344 E(ELEC)=-22220.031 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=22.948 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17613.126 grad(E)=0.433 E(BOND)=572.106 E(ANGL)=238.875 | | E(DIHE)=2223.311 E(IMPR)=85.638 E(VDW )=1458.842 E(ELEC)=-22220.674 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=22.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17613.194 grad(E)=0.580 E(BOND)=572.071 E(ANGL)=238.853 | | E(DIHE)=2223.308 E(IMPR)=85.707 E(VDW )=1459.094 E(ELEC)=-22220.994 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=22.893 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17613.684 grad(E)=0.730 E(BOND)=572.067 E(ANGL)=239.024 | | E(DIHE)=2223.341 E(IMPR)=85.757 E(VDW )=1459.821 E(ELEC)=-22222.364 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=22.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.704 grad(E)=0.599 E(BOND)=572.048 E(ANGL)=238.982 | | E(DIHE)=2223.335 E(IMPR)=85.683 E(VDW )=1459.697 E(ELEC)=-22222.135 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=22.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.260 grad(E)=0.463 E(BOND)=572.224 E(ANGL)=239.318 | | E(DIHE)=2223.348 E(IMPR)=85.482 E(VDW )=1460.287 E(ELEC)=-22223.504 | | E(HARM)=0.000 E(CDIH)=5.819 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17614.264 grad(E)=0.503 E(BOND)=572.253 E(ANGL)=239.358 | | E(DIHE)=2223.349 E(IMPR)=85.491 E(VDW )=1460.346 E(ELEC)=-22223.637 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=22.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.818 grad(E)=0.367 E(BOND)=572.090 E(ANGL)=239.437 | | E(DIHE)=2223.293 E(IMPR)=85.306 E(VDW )=1460.681 E(ELEC)=-22224.160 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=22.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17614.915 grad(E)=0.504 E(BOND)=572.072 E(ANGL)=239.535 | | E(DIHE)=2223.260 E(IMPR)=85.295 E(VDW )=1460.896 E(ELEC)=-22224.485 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=22.660 | | 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= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-17615.181 grad(E)=0.981 E(BOND)=571.776 E(ANGL)=239.255 | | E(DIHE)=2223.183 E(IMPR)=85.520 E(VDW )=1461.368 E(ELEC)=-22224.758 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=22.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17615.324 grad(E)=0.588 E(BOND)=571.846 E(ANGL)=239.333 | | E(DIHE)=2223.211 E(IMPR)=85.268 E(VDW )=1461.189 E(ELEC)=-22224.658 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=22.612 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17615.852 grad(E)=0.382 E(BOND)=571.857 E(ANGL)=239.073 | | E(DIHE)=2223.187 E(IMPR)=85.198 E(VDW )=1461.498 E(ELEC)=-22225.120 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=22.573 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17615.901 grad(E)=0.477 E(BOND)=571.908 E(ANGL)=238.997 | | E(DIHE)=2223.179 E(IMPR)=85.251 E(VDW )=1461.628 E(ELEC)=-22225.308 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=22.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.394 grad(E)=0.436 E(BOND)=572.307 E(ANGL)=239.061 | | E(DIHE)=2223.146 E(IMPR)=85.350 E(VDW )=1461.880 E(ELEC)=-22226.545 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=22.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17616.439 grad(E)=0.579 E(BOND)=572.509 E(ANGL)=239.114 | | E(DIHE)=2223.134 E(IMPR)=85.470 E(VDW )=1461.984 E(ELEC)=-22227.042 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=22.525 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.747 grad(E)=0.767 E(BOND)=573.204 E(ANGL)=239.411 | | E(DIHE)=2223.017 E(IMPR)=85.669 E(VDW )=1462.244 E(ELEC)=-22228.685 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=22.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17616.815 grad(E)=0.511 E(BOND)=572.971 E(ANGL)=239.304 | | E(DIHE)=2223.052 E(IMPR)=85.496 E(VDW )=1462.165 E(ELEC)=-22228.195 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=22.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17617.236 grad(E)=0.371 E(BOND)=573.101 E(ANGL)=239.341 | | E(DIHE)=2222.977 E(IMPR)=85.362 E(VDW )=1462.297 E(ELEC)=-22228.743 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=22.516 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17617.340 grad(E)=0.523 E(BOND)=573.264 E(ANGL)=239.408 | | E(DIHE)=2222.919 E(IMPR)=85.381 E(VDW )=1462.408 E(ELEC)=-22229.179 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17617.768 grad(E)=0.609 E(BOND)=573.197 E(ANGL)=239.209 | | E(DIHE)=2222.878 E(IMPR)=85.322 E(VDW )=1462.638 E(ELEC)=-22229.528 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=22.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17617.783 grad(E)=0.508 E(BOND)=573.191 E(ANGL)=239.230 | | E(DIHE)=2222.884 E(IMPR)=85.279 E(VDW )=1462.601 E(ELEC)=-22229.474 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=22.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.254 grad(E)=0.419 E(BOND)=573.065 E(ANGL)=238.947 | | E(DIHE)=2222.875 E(IMPR)=85.208 E(VDW )=1462.767 E(ELEC)=-22229.637 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=22.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17618.263 grad(E)=0.479 E(BOND)=573.061 E(ANGL)=238.910 | | E(DIHE)=2222.874 E(IMPR)=85.236 E(VDW )=1462.795 E(ELEC)=-22229.663 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=22.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17618.765 grad(E)=0.380 E(BOND)=573.100 E(ANGL)=238.847 | | E(DIHE)=2222.917 E(IMPR)=85.128 E(VDW )=1462.939 E(ELEC)=-22230.251 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=22.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17618.780 grad(E)=0.445 E(BOND)=573.132 E(ANGL)=238.849 | | E(DIHE)=2222.926 E(IMPR)=85.149 E(VDW )=1462.969 E(ELEC)=-22230.368 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=22.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17619.206 grad(E)=0.594 E(BOND)=573.195 E(ANGL)=238.917 | | E(DIHE)=2222.861 E(IMPR)=85.248 E(VDW )=1463.136 E(ELEC)=-22231.194 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=22.654 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17619.207 grad(E)=0.570 E(BOND)=573.188 E(ANGL)=238.912 | | E(DIHE)=2222.864 E(IMPR)=85.233 E(VDW )=1463.129 E(ELEC)=-22231.161 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=22.652 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.612 grad(E)=0.466 E(BOND)=573.136 E(ANGL)=238.914 | | E(DIHE)=2222.870 E(IMPR)=85.154 E(VDW )=1463.266 E(ELEC)=-22231.637 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=22.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17619.613 grad(E)=0.444 E(BOND)=573.134 E(ANGL)=238.911 | | E(DIHE)=2222.870 E(IMPR)=85.145 E(VDW )=1463.260 E(ELEC)=-22231.614 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=22.707 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.987 grad(E)=0.324 E(BOND)=572.744 E(ANGL)=238.736 | | E(DIHE)=2222.965 E(IMPR)=84.990 E(VDW )=1463.255 E(ELEC)=-22231.366 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=22.747 | | E(COUP)=0.000 E(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 =-17620.123 grad(E)=0.469 E(BOND)=572.409 E(ANGL)=238.602 | | E(DIHE)=2223.069 E(IMPR)=84.941 E(VDW )=1463.256 E(ELEC)=-22231.097 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=22.790 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17620.268 grad(E)=0.940 E(BOND)=572.061 E(ANGL)=238.523 | | E(DIHE)=2223.128 E(IMPR)=84.984 E(VDW )=1463.273 E(ELEC)=-22231.023 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=22.852 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17620.420 grad(E)=0.515 E(BOND)=572.175 E(ANGL)=238.536 | | E(DIHE)=2223.103 E(IMPR)=84.810 E(VDW )=1463.264 E(ELEC)=-22231.056 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=22.826 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.805 grad(E)=0.359 E(BOND)=572.196 E(ANGL)=238.594 | | E(DIHE)=2223.082 E(IMPR)=84.681 E(VDW )=1463.279 E(ELEC)=-22231.459 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=22.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17620.841 grad(E)=0.458 E(BOND)=572.234 E(ANGL)=238.637 | | E(DIHE)=2223.074 E(IMPR)=84.698 E(VDW )=1463.287 E(ELEC)=-22231.625 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=22.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17621.240 grad(E)=0.385 E(BOND)=572.604 E(ANGL)=238.805 | | E(DIHE)=2223.086 E(IMPR)=84.666 E(VDW )=1463.309 E(ELEC)=-22232.591 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=22.857 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17621.260 grad(E)=0.471 E(BOND)=572.727 E(ANGL)=238.865 | | E(DIHE)=2223.090 E(IMPR)=84.708 E(VDW )=1463.316 E(ELEC)=-22232.855 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=22.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17621.610 grad(E)=0.524 E(BOND)=573.092 E(ANGL)=238.760 | | E(DIHE)=2223.091 E(IMPR)=84.906 E(VDW )=1463.352 E(ELEC)=-22233.620 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17621.619 grad(E)=0.445 E(BOND)=573.028 E(ANGL)=238.767 | | E(DIHE)=2223.090 E(IMPR)=84.841 E(VDW )=1463.346 E(ELEC)=-22233.513 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=22.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.016 grad(E)=0.330 E(BOND)=573.100 E(ANGL)=238.480 | | E(DIHE)=2223.108 E(IMPR)=84.962 E(VDW )=1463.349 E(ELEC)=-22233.729 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=22.784 | | 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 677171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17622.045 grad(E)=0.414 E(BOND)=573.155 E(ANGL)=238.398 | | E(DIHE)=2223.115 E(IMPR)=85.061 E(VDW )=1463.351 E(ELEC)=-22233.803 | | E(HARM)=0.000 E(CDIH)=5.911 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17622.415 grad(E)=0.481 E(BOND)=573.181 E(ANGL)=238.394 | | E(DIHE)=2223.100 E(IMPR)=85.069 E(VDW )=1463.327 E(ELEC)=-22234.111 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=22.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17622.415 grad(E)=0.484 E(BOND)=573.182 E(ANGL)=238.395 | | E(DIHE)=2223.100 E(IMPR)=85.070 E(VDW )=1463.327 E(ELEC)=-22234.113 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=22.687 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.706 grad(E)=0.545 E(BOND)=573.205 E(ANGL)=238.707 | | E(DIHE)=2223.104 E(IMPR)=84.929 E(VDW )=1463.277 E(ELEC)=-22234.527 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=22.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17622.720 grad(E)=0.440 E(BOND)=573.189 E(ANGL)=238.644 | | E(DIHE)=2223.103 E(IMPR)=84.910 E(VDW )=1463.285 E(ELEC)=-22234.454 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=22.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.059 grad(E)=0.319 E(BOND)=573.268 E(ANGL)=239.008 | | E(DIHE)=2223.125 E(IMPR)=84.713 E(VDW )=1463.231 E(ELEC)=-22234.979 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=22.599 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17623.122 grad(E)=0.434 E(BOND)=573.366 E(ANGL)=239.279 | | E(DIHE)=2223.140 E(IMPR)=84.658 E(VDW )=1463.198 E(ELEC)=-22235.324 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=22.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17623.276 grad(E)=0.757 E(BOND)=573.397 E(ANGL)=239.538 | | E(DIHE)=2223.096 E(IMPR)=84.884 E(VDW )=1463.092 E(ELEC)=-22235.805 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=22.538 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17623.366 grad(E)=0.447 E(BOND)=573.362 E(ANGL)=239.426 | | E(DIHE)=2223.112 E(IMPR)=84.693 E(VDW )=1463.131 E(ELEC)=-22235.625 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=22.553 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.681 grad(E)=0.327 E(BOND)=573.119 E(ANGL)=239.262 | | E(DIHE)=2223.059 E(IMPR)=84.821 E(VDW )=1462.980 E(ELEC)=-22235.439 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=22.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17623.711 grad(E)=0.423 E(BOND)=573.045 E(ANGL)=239.210 | | E(DIHE)=2223.038 E(IMPR)=84.929 E(VDW )=1462.920 E(ELEC)=-22235.361 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.109 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.219 E(NOE)= 2.400 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.545 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.245 E(NOE)= 2.993 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.444 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.214 E(NOE)= 2.284 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 3 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 3 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.689 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.139 E(NOE)= 0.966 ========== spectrum 1 restraint 18 ========== set-i-atoms 14 ILE HB set-j-atoms 17 LYS HN R= 4.310 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.109 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.219 E(NOE)= 2.400 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.076 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.126 E(NOE)= 0.792 ========== spectrum 1 restraint 104 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.498 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.138 E(NOE)= 0.950 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.545 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.245 E(NOE)= 2.993 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.006 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.444 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.214 E(NOE)= 2.284 ========== spectrum 1 restraint 672 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.638 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.128 E(NOE)= 0.817 ========== spectrum 1 restraint 703 ========== set-i-atoms 87 ASP HN set-j-atoms 91 THR HN R= 4.894 NOE= 0.00 (- 0.00/+ 4.72) Delta= -0.174 E(NOE)= 1.509 ========== spectrum 1 restraint 712 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.013 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.486 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.166 E(NOE)= 1.371 ========== spectrum 1 restraint 1178 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.052 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.162 E(NOE)= 1.315 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 13 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 13 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.186058E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 ======================================== 33 PRO C 34 ALA N 34 ALA CA 34 ALA C Dihedral= -154.285 Energy= 0.009 C= 1.000 Equil= -123.000 Delta= 5.285 Range= 26.000 Exponent= 2 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 1 RMS deviation= 0.826 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.826332 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.276 1.329 -0.053 0.714 250.000 ( 8 N | 8 CA ) 1.398 1.458 -0.060 0.893 250.000 ( 33 C | 34 N ) 1.273 1.329 -0.056 0.773 250.000 ( 36 N | 36 CA ) 1.404 1.458 -0.054 0.720 250.000 ( 56 CB | 56 CG ) 1.572 1.520 0.052 0.670 250.000 ( 56 C | 57 N ) 1.227 1.329 -0.102 2.590 250.000 ( 89 C | 90 N ) 1.264 1.329 -0.065 1.070 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188928E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 23 CA | 23 CB | 23 CG ) 119.478 114.059 5.419 2.236 250.000 ( 40 N | 40 CA | 40 C ) 105.118 111.140 -6.022 2.761 250.000 ( 48 CZ | 48 NH1 | 48 HH11) 125.856 119.999 5.856 0.522 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 111.298 120.002 -8.703 1.154 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.872 120.002 -5.130 0.401 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.321 120.002 -5.681 0.491 50.000 ( 56 N | 56 CA | 56 C ) 105.353 111.140 -5.787 2.550 250.000 ( 56 CA | 56 CB | 56 HB2 ) 101.339 109.283 -7.944 0.961 50.000 ( 56 CA | 56 CB | 56 CG ) 119.719 114.059 5.660 2.440 250.000 ( 57 HN | 57 N | 57 CA ) 126.757 119.237 7.521 0.861 50.000 ( 56 C | 57 N | 57 HN ) 111.186 119.249 -8.063 0.990 50.000 ( 71 N | 71 CA | 71 HA ) 102.838 108.051 -5.213 0.414 50.000 ( 71 HA | 71 CA | 71 C ) 103.574 108.991 -5.417 0.447 50.000 ( 71 CB | 71 CA | 71 C ) 114.950 109.075 5.875 2.629 250.000 ( 89 HN | 89 N | 89 CA ) 113.302 119.237 -5.935 0.536 50.000 ( 89 N | 89 CA | 89 C ) 104.217 111.140 -6.922 3.649 250.000 ( 96 N | 96 CA | 96 HA ) 113.348 108.051 5.297 0.427 50.000 ( 100 N | 100 CA | 100 C ) 105.766 111.140 -5.373 2.199 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.107 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10693 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 170.734 180.000 9.266 2.615 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 170.583 180.000 9.417 2.701 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -173.402 180.000 -6.598 1.326 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.813 180.000 -5.187 0.820 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 167.956 180.000 12.044 4.419 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.413 180.000 -6.587 1.322 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 167.225 180.000 12.775 4.972 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.127 180.000 -7.873 1.888 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 171.727 180.000 8.273 2.085 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.896 180.000 5.104 0.794 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.400 180.000 -6.600 1.327 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.774 180.000 7.226 1.591 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 172.720 180.000 7.280 1.615 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.940 180.000 -5.060 0.780 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -174.887 180.000 -5.113 0.796 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -167.919 180.000 -12.081 4.446 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 172.146 180.000 7.854 1.879 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.879 180.000 7.121 1.545 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -171.048 180.000 -8.952 2.441 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.576 180.000 6.424 1.257 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.764 180.000 -5.236 0.835 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -174.212 180.000 -5.788 1.021 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -173.781 180.000 -6.219 1.178 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -173.674 180.000 -6.326 1.219 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.279 180.000 -5.721 0.997 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) 174.715 180.000 5.285 0.851 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.186 180.000 -5.814 1.030 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 27 RMS deviation= 1.560 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.55976 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 27.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3183 atoms have been selected out of 4860 SELRPN: 3183 atoms have been selected out of 4860 SELRPN: 3183 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4860 SELRPN: 1677 atoms have been selected out of 4860 SELRPN: 1677 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9549 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17829.253 grad(E)=2.753 E(BOND)=573.045 E(ANGL)=115.165 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1462.920 E(ELEC)=-22235.361 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4021 ----------------------- | Etotal =9732.467 grad(E)=130.235 E(BOND)=10187.626 E(ANGL)=16836.636 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=2112.915 E(ELEC)=-21659.688 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-17829.342 grad(E)=2.757 E(BOND)=572.569 E(ANGL)=115.006 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1462.726 E(ELEC)=-22234.621 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17829.491 grad(E)=2.754 E(BOND)=572.443 E(ANGL)=115.049 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1462.474 E(ELEC)=-22234.436 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-17829.606 grad(E)=2.760 E(BOND)=572.307 E(ANGL)=115.187 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1461.996 E(ELEC)=-22234.074 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17830.033 grad(E)=2.756 E(BOND)=572.093 E(ANGL)=115.269 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1461.257 E(ELEC)=-22233.631 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-17830.305 grad(E)=2.761 E(BOND)=572.028 E(ANGL)=115.450 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1460.116 E(ELEC)=-22232.879 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-17830.469 grad(E)=2.799 E(BOND)=570.740 E(ANGL)=113.557 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1458.413 E(ELEC)=-22228.157 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0008 ----------------------- | Etotal =-17830.701 grad(E)=2.764 E(BOND)=571.150 E(ANGL)=114.256 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1459.122 E(ELEC)=-22230.208 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-17830.624 grad(E)=2.782 E(BOND)=575.152 E(ANGL)=116.467 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1458.202 E(ELEC)=-22235.423 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17830.882 grad(E)=2.753 E(BOND)=572.887 E(ANGL)=115.142 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1458.693 E(ELEC)=-22232.583 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-17830.945 grad(E)=2.753 E(BOND)=572.928 E(ANGL)=115.194 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1458.588 E(ELEC)=-22232.633 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0029 ----------------------- | Etotal =-17831.381 grad(E)=2.757 E(BOND)=573.362 E(ANGL)=115.693 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1457.662 E(ELEC)=-22233.077 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0040 ----------------------- | Etotal =-17831.598 grad(E)=2.778 E(BOND)=574.150 E(ANGL)=116.459 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1456.465 E(ELEC)=-22233.650 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-17831.802 grad(E)=2.792 E(BOND)=570.276 E(ANGL)=113.711 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1454.307 E(ELEC)=-22225.075 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-17832.015 grad(E)=2.760 E(BOND)=571.819 E(ANGL)=114.674 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1455.179 E(ELEC)=-22228.665 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17832.209 grad(E)=2.752 E(BOND)=572.035 E(ANGL)=114.916 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1454.748 E(ELEC)=-22228.886 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17832.231 grad(E)=2.752 E(BOND)=572.192 E(ANGL)=115.039 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1454.548 E(ELEC)=-22228.989 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-17832.323 grad(E)=2.752 E(BOND)=572.556 E(ANGL)=115.233 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1454.373 E(ELEC)=-22229.463 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0028 ----------------------- | Etotal =-17832.529 grad(E)=2.766 E(BOND)=574.492 E(ANGL)=116.289 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1453.522 E(ELEC)=-22231.810 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-17832.841 grad(E)=2.759 E(BOND)=573.031 E(ANGL)=114.650 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1452.372 E(ELEC)=-22227.873 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17832.841 grad(E)=2.760 E(BOND)=572.963 E(ANGL)=114.577 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1452.316 E(ELEC)=-22227.675 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17833.167 grad(E)=2.756 E(BOND)=572.675 E(ANGL)=114.623 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1451.634 E(ELEC)=-22227.077 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0012 ----------------------- | Etotal =-17833.501 grad(E)=2.757 E(BOND)=572.278 E(ANGL)=114.796 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1450.021 E(ELEC)=-22225.575 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0016 ----------------------- | Etotal =-17833.081 grad(E)=2.811 E(BOND)=574.778 E(ANGL)=117.360 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1448.744 E(ELEC)=-22228.942 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17833.629 grad(E)=2.754 E(BOND)=572.934 E(ANGL)=115.536 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1449.595 E(ELEC)=-22226.673 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-17833.718 grad(E)=2.755 E(BOND)=571.555 E(ANGL)=114.619 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1449.206 E(ELEC)=-22224.076 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17833.718 grad(E)=2.756 E(BOND)=571.448 E(ANGL)=114.549 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1449.176 E(ELEC)=-22223.870 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-17833.881 grad(E)=2.754 E(BOND)=571.415 E(ANGL)=114.695 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1448.787 E(ELEC)=-22223.756 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0022 ----------------------- | Etotal =-17834.247 grad(E)=2.767 E(BOND)=571.515 E(ANGL)=115.504 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1446.925 E(ELEC)=-22223.170 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0008 ----------------------- | Etotal =-17834.769 grad(E)=2.754 E(BOND)=571.185 E(ANGL)=115.348 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1445.153 E(ELEC)=-22221.432 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17834.769 grad(E)=2.754 E(BOND)=571.185 E(ANGL)=115.348 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1445.175 E(ELEC)=-22221.456 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-17834.736 grad(E)=2.770 E(BOND)=571.112 E(ANGL)=114.507 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1444.830 E(ELEC)=-22220.164 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-17834.825 grad(E)=2.752 E(BOND)=571.138 E(ANGL)=114.921 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1445.021 E(ELEC)=-22220.884 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17834.896 grad(E)=2.752 E(BOND)=571.707 E(ANGL)=114.891 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1444.909 E(ELEC)=-22221.380 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0031 ----------------------- | Etotal =-17835.281 grad(E)=2.756 E(BOND)=577.018 E(ANGL)=114.649 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1443.915 E(ELEC)=-22225.841 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-17835.306 grad(E)=2.760 E(BOND)=578.843 E(ANGL)=114.582 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1443.597 E(ELEC)=-22227.306 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-17835.761 grad(E)=2.770 E(BOND)=576.971 E(ANGL)=114.082 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1441.924 E(ELEC)=-22223.716 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-17835.762 grad(E)=2.768 E(BOND)=577.052 E(ANGL)=114.098 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1442.005 E(ELEC)=-22223.896 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17835.985 grad(E)=2.772 E(BOND)=573.743 E(ANGL)=115.415 | | E(DIHE)=2223.038 E(IMPR)=3.431 E(VDW )=1440.452 E(ELEC)=-22220.573 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | 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 | ------------------------------------------------------------------------------- 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 4860 X-PLOR> vector do (refx=x) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 677345 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 =-19614.415 grad(E)=2.452 E(BOND)=573.743 E(ANGL)=115.415 | | E(DIHE)=444.608 E(IMPR)=3.431 E(VDW )=1440.452 E(ELEC)=-22220.573 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=22.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19623.525 grad(E)=2.061 E(BOND)=569.012 E(ANGL)=115.883 | | E(DIHE)=444.687 E(IMPR)=3.556 E(VDW )=1438.858 E(ELEC)=-22222.813 | | E(HARM)=0.011 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=22.367 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19642.859 grad(E)=2.412 E(BOND)=560.244 E(ANGL)=124.185 | | E(DIHE)=445.135 E(IMPR)=4.320 E(VDW )=1431.864 E(ELEC)=-22233.137 | | E(HARM)=0.341 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=21.687 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19668.222 grad(E)=2.169 E(BOND)=554.148 E(ANGL)=142.086 | | E(DIHE)=445.295 E(IMPR)=6.390 E(VDW )=1424.219 E(ELEC)=-22263.449 | | E(HARM)=1.520 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=18.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19668.430 grad(E)=1.964 E(BOND)=553.103 E(ANGL)=140.043 | | E(DIHE)=445.275 E(IMPR)=6.178 E(VDW )=1424.792 E(ELEC)=-22260.935 | | E(HARM)=1.383 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=19.147 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19691.465 grad(E)=1.652 E(BOND)=549.047 E(ANGL)=142.453 | | E(DIHE)=445.580 E(IMPR)=8.495 E(VDW )=1415.716 E(ELEC)=-22274.500 | | E(HARM)=2.641 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=16.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19696.026 grad(E)=2.392 E(BOND)=552.206 E(ANGL)=147.344 | | E(DIHE)=445.861 E(IMPR)=10.514 E(VDW )=1410.182 E(ELEC)=-22283.801 | | E(HARM)=3.890 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=15.599 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19714.051 grad(E)=2.336 E(BOND)=558.120 E(ANGL)=160.094 | | E(DIHE)=446.356 E(IMPR)=17.007 E(VDW )=1396.229 E(ELEC)=-22316.162 | | E(HARM)=8.200 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=13.559 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19716.688 grad(E)=1.644 E(BOND)=552.259 E(ANGL)=154.948 | | E(DIHE)=446.196 E(IMPR)=15.088 E(VDW )=1399.540 E(ELEC)=-22307.692 | | E(HARM)=6.861 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=14.050 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19729.714 grad(E)=1.275 E(BOND)=551.740 E(ANGL)=152.271 | | E(DIHE)=446.088 E(IMPR)=17.076 E(VDW )=1395.521 E(ELEC)=-22316.074 | | E(HARM)=8.223 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=13.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19731.589 grad(E)=1.724 E(BOND)=554.464 E(ANGL)=152.331 | | E(DIHE)=446.045 E(IMPR)=18.264 E(VDW )=1393.479 E(ELEC)=-22320.696 | | E(HARM)=9.097 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=13.328 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19742.319 grad(E)=1.755 E(BOND)=556.624 E(ANGL)=153.601 | | E(DIHE)=446.276 E(IMPR)=21.627 E(VDW )=1389.859 E(ELEC)=-22336.829 | | E(HARM)=11.812 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=12.427 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19743.199 grad(E)=1.334 E(BOND)=554.254 E(ANGL)=152.321 | | E(DIHE)=446.217 E(IMPR)=20.852 E(VDW )=1390.558 E(ELEC)=-22333.324 | | E(HARM)=11.152 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=12.608 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19752.858 grad(E)=1.082 E(BOND)=551.463 E(ANGL)=151.930 | | E(DIHE)=446.264 E(IMPR)=22.053 E(VDW )=1390.865 E(ELEC)=-22342.144 | | E(HARM)=12.476 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=12.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19754.715 grad(E)=1.543 E(BOND)=552.369 E(ANGL)=152.926 | | E(DIHE)=446.314 E(IMPR)=22.915 E(VDW )=1391.209 E(ELEC)=-22348.050 | | E(HARM)=13.484 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=12.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19764.220 grad(E)=1.453 E(BOND)=546.891 E(ANGL)=153.080 | | E(DIHE)=446.455 E(IMPR)=24.771 E(VDW )=1392.449 E(ELEC)=-22358.760 | | E(HARM)=16.452 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=12.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19764.516 grad(E)=1.215 E(BOND)=546.588 E(ANGL)=152.623 | | E(DIHE)=446.428 E(IMPR)=24.476 E(VDW )=1392.214 E(ELEC)=-22357.171 | | E(HARM)=15.966 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=12.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19773.010 grad(E)=0.945 E(BOND)=545.659 E(ANGL)=152.592 | | E(DIHE)=446.632 E(IMPR)=25.360 E(VDW )=1392.527 E(ELEC)=-22367.429 | | E(HARM)=17.774 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=12.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19774.715 grad(E)=1.328 E(BOND)=547.347 E(ANGL)=153.705 | | E(DIHE)=446.790 E(IMPR)=26.030 E(VDW )=1392.873 E(ELEC)=-22374.431 | | E(HARM)=19.149 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=12.006 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19780.962 grad(E)=1.706 E(BOND)=548.405 E(ANGL)=155.757 | | E(DIHE)=447.215 E(IMPR)=27.824 E(VDW )=1390.145 E(ELEC)=-22387.037 | | E(HARM)=23.068 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=11.561 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-19782.078 grad(E)=1.165 E(BOND)=546.286 E(ANGL)=154.425 | | E(DIHE)=447.088 E(IMPR)=27.290 E(VDW )=1390.838 E(ELEC)=-22383.507 | | E(HARM)=21.895 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=11.667 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19789.688 grad(E)=0.907 E(BOND)=545.652 E(ANGL)=157.058 | | E(DIHE)=447.220 E(IMPR)=28.193 E(VDW )=1387.713 E(ELEC)=-22392.937 | | E(HARM)=24.214 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=11.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-19790.849 grad(E)=1.257 E(BOND)=547.070 E(ANGL)=159.592 | | E(DIHE)=447.303 E(IMPR)=28.757 E(VDW )=1386.019 E(ELEC)=-22398.382 | | E(HARM)=25.677 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=11.376 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19797.496 grad(E)=1.392 E(BOND)=544.854 E(ANGL)=162.801 | | E(DIHE)=447.633 E(IMPR)=30.288 E(VDW )=1380.809 E(ELEC)=-22406.343 | | E(HARM)=29.866 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=11.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-19797.915 grad(E)=1.095 E(BOND)=544.253 E(ANGL)=161.682 | | E(DIHE)=447.564 E(IMPR)=29.967 E(VDW )=1381.781 E(ELEC)=-22404.778 | | E(HARM)=28.987 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=11.102 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19803.796 grad(E)=0.988 E(BOND)=543.634 E(ANGL)=164.097 | | E(DIHE)=447.757 E(IMPR)=31.081 E(VDW )=1378.355 E(ELEC)=-22412.809 | | E(HARM)=31.712 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=10.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-19803.833 grad(E)=1.068 E(BOND)=543.856 E(ANGL)=164.432 | | E(DIHE)=447.774 E(IMPR)=31.182 E(VDW )=1378.074 E(ELEC)=-22413.499 | | E(HARM)=31.961 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=10.803 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19809.414 grad(E)=0.865 E(BOND)=542.265 E(ANGL)=168.000 | | E(DIHE)=447.959 E(IMPR)=32.543 E(VDW )=1376.151 E(ELEC)=-22423.293 | | E(HARM)=34.966 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=10.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19809.414 grad(E)=0.864 E(BOND)=542.261 E(ANGL)=167.991 | | E(DIHE)=447.958 E(IMPR)=32.540 E(VDW )=1376.155 E(ELEC)=-22423.275 | | E(HARM)=34.960 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=10.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19813.338 grad(E)=0.860 E(BOND)=541.670 E(ANGL)=168.748 | | E(DIHE)=448.203 E(IMPR)=33.436 E(VDW )=1375.642 E(ELEC)=-22429.565 | | E(HARM)=36.833 E(CDIH)=1.455 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19813.366 grad(E)=0.936 E(BOND)=541.832 E(ANGL)=168.905 | | E(DIHE)=448.227 E(IMPR)=33.524 E(VDW )=1375.601 E(ELEC)=-22430.154 | | E(HARM)=37.017 E(CDIH)=1.466 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19817.542 grad(E)=0.752 E(BOND)=543.010 E(ANGL)=170.248 | | E(DIHE)=448.420 E(IMPR)=34.478 E(VDW )=1375.646 E(ELEC)=-22439.893 | | E(HARM)=39.054 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=9.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19817.555 grad(E)=0.794 E(BOND)=543.222 E(ANGL)=170.392 | | E(DIHE)=448.432 E(IMPR)=34.537 E(VDW )=1375.655 E(ELEC)=-22440.467 | | E(HARM)=39.181 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=9.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19820.985 grad(E)=0.775 E(BOND)=542.228 E(ANGL)=169.406 | | E(DIHE)=448.640 E(IMPR)=35.283 E(VDW )=1375.842 E(ELEC)=-22444.301 | | E(HARM)=40.696 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=9.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19821.046 grad(E)=0.884 E(BOND)=542.373 E(ANGL)=169.369 | | E(DIHE)=448.673 E(IMPR)=35.402 E(VDW )=1375.883 E(ELEC)=-22444.885 | | E(HARM)=40.939 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=9.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19824.838 grad(E)=0.678 E(BOND)=542.844 E(ANGL)=170.091 | | E(DIHE)=448.840 E(IMPR)=36.255 E(VDW )=1376.096 E(ELEC)=-22452.897 | | E(HARM)=42.785 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=9.527 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-19824.865 grad(E)=0.736 E(BOND)=543.082 E(ANGL)=170.244 | | E(DIHE)=448.856 E(IMPR)=36.338 E(VDW )=1376.127 E(ELEC)=-22453.638 | | E(HARM)=42.966 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=9.518 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19827.584 grad(E)=0.760 E(BOND)=541.667 E(ANGL)=169.873 | | E(DIHE)=448.918 E(IMPR)=36.883 E(VDW )=1376.350 E(ELEC)=-22456.649 | | E(HARM)=44.327 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=9.575 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19827.586 grad(E)=0.782 E(BOND)=541.675 E(ANGL)=169.880 | | E(DIHE)=448.920 E(IMPR)=36.900 E(VDW )=1376.358 E(ELEC)=-22456.736 | | E(HARM)=44.369 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=9.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19830.521 grad(E)=0.618 E(BOND)=540.911 E(ANGL)=170.184 | | E(DIHE)=449.011 E(IMPR)=37.447 E(VDW )=1376.266 E(ELEC)=-22461.140 | | E(HARM)=45.664 E(CDIH)=1.448 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19876.185 grad(E)=0.698 E(BOND)=540.911 E(ANGL)=170.184 | | E(DIHE)=449.011 E(IMPR)=37.447 E(VDW )=1376.266 E(ELEC)=-22461.140 | | E(HARM)=0.000 E(CDIH)=1.448 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-19872.338 grad(E)=2.224 E(BOND)=547.853 E(ANGL)=176.684 | | E(DIHE)=448.896 E(IMPR)=38.643 E(VDW )=1373.927 E(ELEC)=-22469.907 | | E(HARM)=0.107 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=9.767 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19877.954 grad(E)=0.693 E(BOND)=541.025 E(ANGL)=171.951 | | E(DIHE)=448.965 E(IMPR)=37.866 E(VDW )=1375.406 E(ELEC)=-22464.272 | | E(HARM)=0.014 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=9.709 | | 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= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-19880.285 grad(E)=0.500 E(BOND)=540.481 E(ANGL)=173.086 | | E(DIHE)=449.118 E(IMPR)=38.686 E(VDW )=1374.626 E(ELEC)=-22467.541 | | E(HARM)=0.067 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=9.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-19880.564 grad(E)=0.661 E(BOND)=540.663 E(ANGL)=173.879 | | E(DIHE)=449.194 E(IMPR)=39.090 E(VDW )=1374.267 E(ELEC)=-22469.116 | | E(HARM)=0.112 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=9.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19883.273 grad(E)=0.726 E(BOND)=540.176 E(ANGL)=176.619 | | E(DIHE)=449.293 E(IMPR)=40.426 E(VDW )=1372.736 E(ELEC)=-22473.924 | | E(HARM)=0.316 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=9.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-19883.332 grad(E)=0.825 E(BOND)=540.316 E(ANGL)=177.172 | | E(DIHE)=449.311 E(IMPR)=40.654 E(VDW )=1372.495 E(ELEC)=-22474.721 | | E(HARM)=0.363 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=9.651 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19886.686 grad(E)=0.608 E(BOND)=540.058 E(ANGL)=181.089 | | E(DIHE)=449.608 E(IMPR)=42.471 E(VDW )=1370.070 E(ELEC)=-22481.815 | | E(HARM)=0.816 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=9.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19886.827 grad(E)=0.732 E(BOND)=540.398 E(ANGL)=182.241 | | E(DIHE)=449.686 E(IMPR)=42.941 E(VDW )=1369.493 E(ELEC)=-22483.597 | | E(HARM)=0.966 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=9.709 | | 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= 0.0007 ----------------------- | Etotal =-19889.636 grad(E)=0.726 E(BOND)=540.400 E(ANGL)=185.367 | | E(DIHE)=449.873 E(IMPR)=44.776 E(VDW )=1367.775 E(ELEC)=-22490.456 | | E(HARM)=1.696 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=9.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19889.639 grad(E)=0.752 E(BOND)=540.469 E(ANGL)=185.500 | | E(DIHE)=449.880 E(IMPR)=44.845 E(VDW )=1367.716 E(ELEC)=-22490.708 | | E(HARM)=1.727 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=9.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19892.635 grad(E)=0.664 E(BOND)=540.457 E(ANGL)=188.132 | | E(DIHE)=450.126 E(IMPR)=46.709 E(VDW )=1366.340 E(ELEC)=-22498.264 | | E(HARM)=2.768 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-19892.650 grad(E)=0.710 E(BOND)=540.565 E(ANGL)=188.379 | | E(DIHE)=450.145 E(IMPR)=46.853 E(VDW )=1366.244 E(ELEC)=-22498.837 | | E(HARM)=2.860 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=9.607 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19895.220 grad(E)=0.777 E(BOND)=540.680 E(ANGL)=190.111 | | E(DIHE)=450.424 E(IMPR)=48.409 E(VDW )=1366.046 E(ELEC)=-22505.721 | | E(HARM)=4.092 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=9.525 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-19895.225 grad(E)=0.742 E(BOND)=540.603 E(ANGL)=190.008 | | E(DIHE)=450.411 E(IMPR)=48.338 E(VDW )=1366.051 E(ELEC)=-22505.415 | | E(HARM)=4.031 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=9.528 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-19898.155 grad(E)=0.597 E(BOND)=540.551 E(ANGL)=191.761 | | E(DIHE)=450.667 E(IMPR)=49.633 E(VDW )=1366.457 E(ELEC)=-22513.322 | | E(HARM)=5.439 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=9.510 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-19898.214 grad(E)=0.683 E(BOND)=540.784 E(ANGL)=192.153 | | E(DIHE)=450.710 E(IMPR)=49.848 E(VDW )=1366.539 E(ELEC)=-22514.608 | | E(HARM)=5.694 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=9.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-19900.326 grad(E)=0.822 E(BOND)=540.405 E(ANGL)=192.706 | | E(DIHE)=450.888 E(IMPR)=50.770 E(VDW )=1367.126 E(ELEC)=-22520.106 | | E(HARM)=7.278 E(CDIH)=1.140 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-19900.387 grad(E)=0.704 E(BOND)=540.226 E(ANGL)=192.543 | | E(DIHE)=450.862 E(IMPR)=50.635 E(VDW )=1367.033 E(ELEC)=-22519.321 | | E(HARM)=7.035 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=9.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-19903.059 grad(E)=0.586 E(BOND)=540.064 E(ANGL)=192.583 | | E(DIHE)=451.078 E(IMPR)=51.293 E(VDW )=1367.396 E(ELEC)=-22524.780 | | E(HARM)=8.554 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=9.451 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-19903.199 grad(E)=0.726 E(BOND)=540.339 E(ANGL)=192.757 | | E(DIHE)=451.141 E(IMPR)=51.488 E(VDW )=1367.519 E(ELEC)=-22526.343 | | E(HARM)=9.028 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=9.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19905.888 grad(E)=0.788 E(BOND)=540.308 E(ANGL)=193.456 | | E(DIHE)=451.254 E(IMPR)=52.017 E(VDW )=1367.398 E(ELEC)=-22532.386 | | E(HARM)=11.265 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=9.460 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-19905.893 grad(E)=0.755 E(BOND)=540.242 E(ANGL)=193.402 | | E(DIHE)=451.249 E(IMPR)=51.994 E(VDW )=1367.400 E(ELEC)=-22532.137 | | E(HARM)=11.166 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=9.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19908.957 grad(E)=0.585 E(BOND)=539.644 E(ANGL)=194.655 | | E(DIHE)=451.601 E(IMPR)=52.512 E(VDW )=1366.297 E(ELEC)=-22537.843 | | E(HARM)=13.593 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=9.398 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-19909.019 grad(E)=0.666 E(BOND)=539.797 E(ANGL)=194.964 | | E(DIHE)=451.661 E(IMPR)=52.604 E(VDW )=1366.135 E(ELEC)=-22538.773 | | E(HARM)=14.020 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=9.391 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-19910.486 grad(E)=0.825 E(BOND)=541.550 E(ANGL)=196.930 | | E(DIHE)=451.823 E(IMPR)=52.952 E(VDW )=1364.126 E(ELEC)=-22544.582 | | E(HARM)=16.398 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=9.264 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-19910.762 grad(E)=0.561 E(BOND)=540.558 E(ANGL)=196.240 | | E(DIHE)=451.775 E(IMPR)=52.846 E(VDW )=1364.679 E(ELEC)=-22542.924 | | E(HARM)=15.691 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=9.298 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-19912.307 grad(E)=0.379 E(BOND)=540.187 E(ANGL)=196.905 | | E(DIHE)=451.933 E(IMPR)=52.965 E(VDW )=1363.427 E(ELEC)=-22545.078 | | E(HARM)=16.909 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=9.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-19912.420 grad(E)=0.470 E(BOND)=540.302 E(ANGL)=197.246 | | E(DIHE)=451.990 E(IMPR)=53.013 E(VDW )=1363.000 E(ELEC)=-22545.842 | | E(HARM)=17.359 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=9.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19913.349 grad(E)=0.543 E(BOND)=539.732 E(ANGL)=198.849 | | E(DIHE)=452.140 E(IMPR)=53.179 E(VDW )=1361.748 E(ELEC)=-22547.928 | | E(HARM)=18.507 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=9.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19913.384 grad(E)=0.451 E(BOND)=539.701 E(ANGL)=198.546 | | E(DIHE)=452.116 E(IMPR)=53.150 E(VDW )=1361.946 E(ELEC)=-22547.591 | | E(HARM)=18.317 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=9.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19914.396 grad(E)=0.382 E(BOND)=539.193 E(ANGL)=200.016 | | E(DIHE)=452.250 E(IMPR)=53.375 E(VDW )=1361.027 E(ELEC)=-22549.788 | | E(HARM)=19.182 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=9.262 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19914.419 grad(E)=0.439 E(BOND)=539.199 E(ANGL)=200.313 | | E(DIHE)=452.274 E(IMPR)=53.416 E(VDW )=1360.873 E(ELEC)=-22550.171 | | E(HARM)=19.338 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=9.260 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19915.393 grad(E)=0.451 E(BOND)=538.159 E(ANGL)=201.299 | | E(DIHE)=452.427 E(IMPR)=53.756 E(VDW )=1360.445 E(ELEC)=-22552.018 | | E(HARM)=20.246 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=9.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-19915.393 grad(E)=0.445 E(BOND)=538.164 E(ANGL)=201.284 | | E(DIHE)=452.425 E(IMPR)=53.752 E(VDW )=1360.450 E(ELEC)=-22551.994 | | E(HARM)=20.234 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=9.294 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19916.397 grad(E)=0.426 E(BOND)=538.388 E(ANGL)=201.879 | | E(DIHE)=452.512 E(IMPR)=54.306 E(VDW )=1360.213 E(ELEC)=-22555.291 | | E(HARM)=21.131 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=9.376 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-19916.398 grad(E)=0.438 E(BOND)=538.411 E(ANGL)=201.903 | | E(DIHE)=452.514 E(IMPR)=54.323 E(VDW )=1360.207 E(ELEC)=-22555.387 | | E(HARM)=21.158 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=9.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19917.272 grad(E)=0.443 E(BOND)=539.754 E(ANGL)=200.945 | | E(DIHE)=452.626 E(IMPR)=55.022 E(VDW )=1360.130 E(ELEC)=-22558.357 | | E(HARM)=22.056 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=9.398 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-19917.280 grad(E)=0.404 E(BOND)=539.578 E(ANGL)=201.012 | | E(DIHE)=452.616 E(IMPR)=54.959 E(VDW )=1360.135 E(ELEC)=-22558.092 | | E(HARM)=21.973 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=9.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19918.019 grad(E)=0.376 E(BOND)=540.345 E(ANGL)=199.965 | | E(DIHE)=452.754 E(IMPR)=55.546 E(VDW )=1360.359 E(ELEC)=-22560.206 | | E(HARM)=22.644 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=9.325 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.97100 -17.33443 -3.02174 velocity [A/ps] : -0.01572 -0.01363 -0.00307 ang. mom. [amu A/ps] : -34712.89711 -3446.43924 -3101.28945 kin. ener. [Kcal/mol] : 0.12845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.97100 -17.33443 -3.02174 velocity [A/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)=-18517.789 E(kin)=1422.874 temperature=98.220 | | Etotal =-19940.662 grad(E)=0.409 E(BOND)=540.345 E(ANGL)=199.965 | | E(DIHE)=452.754 E(IMPR)=55.546 E(VDW )=1360.359 E(ELEC)=-22560.206 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=9.325 | | 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 677332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16779.049 E(kin)=1199.222 temperature=82.781 | | Etotal =-17978.271 grad(E)=16.597 E(BOND)=1061.844 E(ANGL)=578.771 | | E(DIHE)=470.314 E(IMPR)=88.522 E(VDW )=1362.582 E(ELEC)=-21921.945 | | E(HARM)=365.490 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=12.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17501.946 E(kin)=1164.888 temperature=80.411 | | Etotal =-18666.834 grad(E)=12.843 E(BOND)=815.153 E(ANGL)=455.856 | | E(DIHE)=459.075 E(IMPR)=73.668 E(VDW )=1400.548 E(ELEC)=-22183.808 | | E(HARM)=297.428 E(CDIH)=2.908 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=557.691 E(kin)=149.290 temperature=10.305 | | Etotal =484.617 grad(E)=2.538 E(BOND)=87.565 E(ANGL)=90.060 | | E(DIHE)=4.568 E(IMPR)=10.877 E(VDW )=34.471 E(ELEC)=247.102 | | E(HARM)=125.272 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=1.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17057.614 E(kin)=1474.678 temperature=101.796 | | Etotal =-18532.293 grad(E)=15.153 E(BOND)=815.447 E(ANGL)=545.683 | | E(DIHE)=479.841 E(IMPR)=81.242 E(VDW )=1443.862 E(ELEC)=-22237.260 | | E(HARM)=324.195 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=10.042 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16858.837 E(kin)=1505.150 temperature=103.899 | | Etotal =-18363.986 grad(E)=14.622 E(BOND)=878.714 E(ANGL)=534.321 | | E(DIHE)=475.199 E(IMPR)=87.342 E(VDW )=1382.607 E(ELEC)=-22097.066 | | E(HARM)=358.040 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=13.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.180 E(kin)=127.404 temperature=8.795 | | Etotal =186.275 grad(E)=1.884 E(BOND)=79.392 E(ANGL)=65.180 | | E(DIHE)=3.417 E(IMPR)=3.898 E(VDW )=27.172 E(ELEC)=109.918 | | E(HARM)=27.514 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=1.626 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17180.391 E(kin)=1335.019 temperature=92.155 | | Etotal =-18515.410 grad(E)=13.733 E(BOND)=846.934 E(ANGL)=495.088 | | E(DIHE)=467.137 E(IMPR)=80.505 E(VDW )=1391.578 E(ELEC)=-22140.437 | | E(HARM)=327.734 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=12.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=516.715 E(kin)=219.554 temperature=15.156 | | Etotal =397.121 grad(E)=2.406 E(BOND)=89.417 E(ANGL)=87.857 | | E(DIHE)=9.015 E(IMPR)=10.653 E(VDW )=32.307 E(ELEC)=196.091 | | E(HARM)=95.622 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=1.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16974.806 E(kin)=1464.921 temperature=101.122 | | Etotal =-18439.727 grad(E)=13.931 E(BOND)=846.248 E(ANGL)=481.099 | | E(DIHE)=479.920 E(IMPR)=80.324 E(VDW )=1411.672 E(ELEC)=-22099.481 | | E(HARM)=345.568 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=10.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17015.386 E(kin)=1434.743 temperature=99.039 | | Etotal =-18450.129 grad(E)=14.221 E(BOND)=869.147 E(ANGL)=503.879 | | E(DIHE)=479.598 E(IMPR)=74.536 E(VDW )=1442.557 E(ELEC)=-22176.050 | | E(HARM)=343.001 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=10.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.503 E(kin)=85.905 temperature=5.930 | | Etotal =87.189 grad(E)=1.352 E(BOND)=65.825 E(ANGL)=40.823 | | E(DIHE)=0.803 E(IMPR)=3.082 E(VDW )=14.771 E(ELEC)=29.277 | | E(HARM)=10.036 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=2.208 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17125.390 E(kin)=1368.260 temperature=94.450 | | Etotal =-18493.650 grad(E)=13.895 E(BOND)=854.338 E(ANGL)=498.018 | | E(DIHE)=471.291 E(IMPR)=78.515 E(VDW )=1408.571 E(ELEC)=-22152.308 | | E(HARM)=332.823 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=11.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=429.442 E(kin)=191.849 temperature=13.243 | | Etotal =329.572 grad(E)=2.126 E(BOND)=82.971 E(ANGL)=75.621 | | E(DIHE)=9.429 E(IMPR)=9.314 E(VDW )=36.689 E(ELEC)=161.870 | | E(HARM)=78.620 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=2.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17003.354 E(kin)=1445.618 temperature=99.790 | | Etotal =-18448.972 grad(E)=14.066 E(BOND)=826.951 E(ANGL)=493.195 | | E(DIHE)=470.427 E(IMPR)=76.991 E(VDW )=1412.820 E(ELEC)=-22094.380 | | E(HARM)=349.149 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=11.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16986.353 E(kin)=1454.598 temperature=100.410 | | Etotal =-18440.951 grad(E)=14.282 E(BOND)=852.697 E(ANGL)=504.452 | | E(DIHE)=474.548 E(IMPR)=80.558 E(VDW )=1404.146 E(ELEC)=-22115.604 | | E(HARM)=342.469 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=12.360 | | 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)=10.618 E(kin)=58.648 temperature=4.048 | | Etotal =55.659 grad(E)=0.755 E(BOND)=54.102 E(ANGL)=22.126 | | E(DIHE)=3.454 E(IMPR)=1.987 E(VDW )=3.256 E(ELEC)=27.232 | | E(HARM)=4.224 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=2.620 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17090.630 E(kin)=1389.844 temperature=95.940 | | Etotal =-18480.475 grad(E)=13.992 E(BOND)=853.928 E(ANGL)=499.627 | | E(DIHE)=472.105 E(IMPR)=79.026 E(VDW )=1407.464 E(ELEC)=-22143.132 | | E(HARM)=335.235 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=12.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=376.787 E(kin)=172.806 temperature=11.929 | | Etotal =287.678 grad(E)=1.887 E(BOND)=76.782 E(ANGL)=66.476 | | E(DIHE)=8.464 E(IMPR)=8.175 E(VDW )=31.873 E(ELEC)=141.737 | | E(HARM)=68.247 E(CDIH)=0.848 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96968 -17.33508 -3.02258 velocity [A/ps] : -0.01599 -0.00070 -0.00020 ang. mom. [amu A/ps] : 41836.29129 57307.94967-111152.21527 kin. ener. [Kcal/mol] : 0.07439 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96968 -17.33508 -3.02258 velocity [A/ps] : -0.03174 0.00781 0.02199 ang. mom. [amu A/ps] : 121673.57122 -70916.82312 177229.95333 kin. ener. [Kcal/mol] : 0.45071 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96968 -17.33508 -3.02258 velocity [A/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)=-15896.846 E(kin)=2901.274 temperature=200.273 | | Etotal =-18798.121 grad(E)=13.682 E(BOND)=826.951 E(ANGL)=493.195 | | E(DIHE)=470.427 E(IMPR)=76.991 E(VDW )=1412.820 E(ELEC)=-22094.380 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=11.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13801.312 E(kin)=2690.241 temperature=185.705 | | Etotal =-16491.553 grad(E)=22.572 E(BOND)=1471.522 E(ANGL)=871.019 | | E(DIHE)=486.129 E(IMPR)=95.190 E(VDW )=1385.700 E(ELEC)=-21495.664 | | E(HARM)=675.494 E(CDIH)=8.755 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14633.922 E(kin)=2551.951 temperature=176.159 | | Etotal =-17185.873 grad(E)=20.056 E(BOND)=1223.777 E(ANGL)=770.458 | | E(DIHE)=476.860 E(IMPR)=87.335 E(VDW )=1442.905 E(ELEC)=-21784.120 | | E(HARM)=576.711 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=15.150 | | 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)=692.391 E(kin)=188.723 temperature=13.027 | | Etotal =583.847 grad(E)=1.726 E(BOND)=107.935 E(ANGL)=94.037 | | E(DIHE)=4.952 E(IMPR)=6.400 E(VDW )=44.964 E(ELEC)=233.940 | | E(HARM)=228.613 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14016.921 E(kin)=2945.218 temperature=203.306 | | Etotal =-16962.139 grad(E)=21.838 E(BOND)=1261.447 E(ANGL)=869.151 | | E(DIHE)=491.036 E(IMPR)=95.417 E(VDW )=1462.932 E(ELEC)=-21779.171 | | E(HARM)=620.224 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=13.910 | | 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)=-13840.127 E(kin)=2940.539 temperature=202.983 | | Etotal =-16780.666 grad(E)=21.646 E(BOND)=1325.120 E(ANGL)=865.099 | | E(DIHE)=490.025 E(IMPR)=95.931 E(VDW )=1409.275 E(ELEC)=-21628.899 | | E(HARM)=643.975 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=14.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.859 E(kin)=95.497 temperature=6.592 | | Etotal =148.693 grad(E)=0.962 E(BOND)=74.687 E(ANGL)=55.694 | | E(DIHE)=2.336 E(IMPR)=3.640 E(VDW )=29.083 E(ELEC)=121.020 | | E(HARM)=13.722 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=2.724 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14237.024 E(kin)=2746.245 temperature=189.571 | | Etotal =-16983.269 grad(E)=20.851 E(BOND)=1274.448 E(ANGL)=817.779 | | E(DIHE)=483.442 E(IMPR)=91.633 E(VDW )=1426.090 E(ELEC)=-21706.509 | | E(HARM)=610.343 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=14.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=633.897 E(kin)=245.190 temperature=16.925 | | Etotal =471.743 grad(E)=1.608 E(BOND)=105.743 E(ANGL)=90.618 | | E(DIHE)=7.637 E(IMPR)=6.751 E(VDW )=41.431 E(ELEC)=201.768 | | E(HARM)=165.400 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=2.599 | | 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 677286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13884.743 E(kin)=2836.957 temperature=195.833 | | Etotal =-16721.700 grad(E)=21.880 E(BOND)=1327.352 E(ANGL)=864.269 | | E(DIHE)=482.622 E(IMPR)=96.698 E(VDW )=1473.363 E(ELEC)=-21642.712 | | E(HARM)=655.419 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=15.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13980.627 E(kin)=2871.936 temperature=198.247 | | Etotal =-16852.563 grad(E)=21.370 E(BOND)=1316.764 E(ANGL)=846.909 | | E(DIHE)=487.084 E(IMPR)=93.286 E(VDW )=1464.486 E(ELEC)=-21734.220 | | E(HARM)=652.712 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=15.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.159 E(kin)=80.382 temperature=5.549 | | Etotal =98.486 grad(E)=0.946 E(BOND)=81.845 E(ANGL)=45.862 | | E(DIHE)=2.437 E(IMPR)=1.557 E(VDW )=24.310 E(ELEC)=54.341 | | E(HARM)=17.584 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=0.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14151.559 E(kin)=2788.142 temperature=192.463 | | Etotal =-16939.701 grad(E)=21.024 E(BOND)=1288.554 E(ANGL)=827.489 | | E(DIHE)=484.656 E(IMPR)=92.184 E(VDW )=1438.889 E(ELEC)=-21715.746 | | E(HARM)=624.466 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=15.017 | | 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 150 steps ----------------------- | E(kin)+E(total)=532.227 E(kin)=213.877 temperature=14.764 | | Etotal =394.196 grad(E)=1.443 E(BOND)=100.425 E(ANGL)=79.775 | | E(DIHE)=6.619 E(IMPR)=5.639 E(VDW )=40.853 E(ELEC)=168.212 | | E(HARM)=136.895 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=2.183 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14040.699 E(kin)=3085.700 temperature=213.003 | | Etotal =-17126.399 grad(E)=19.927 E(BOND)=1198.735 E(ANGL)=749.181 | | E(DIHE)=478.984 E(IMPR)=89.398 E(VDW )=1449.590 E(ELEC)=-21740.003 | | E(HARM)=623.907 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=14.354 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13926.696 E(kin)=2929.633 temperature=202.230 | | Etotal =-16856.329 grad(E)=21.443 E(BOND)=1306.443 E(ANGL)=855.166 | | E(DIHE)=479.566 E(IMPR)=91.740 E(VDW )=1445.739 E(ELEC)=-21695.628 | | E(HARM)=639.126 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=14.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.894 E(kin)=66.526 temperature=4.592 | | Etotal =89.892 grad(E)=0.754 E(BOND)=67.215 E(ANGL)=40.979 | | E(DIHE)=2.870 E(IMPR)=3.105 E(VDW )=20.992 E(ELEC)=70.928 | | E(HARM)=6.942 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=1.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14095.343 E(kin)=2823.515 temperature=194.905 | | Etotal =-16918.858 grad(E)=21.129 E(BOND)=1293.026 E(ANGL)=834.408 | | E(DIHE)=483.384 E(IMPR)=92.073 E(VDW )=1440.601 E(ELEC)=-21710.717 | | E(HARM)=628.131 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=14.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=471.537 E(kin)=197.908 temperature=13.661 | | Etotal =346.217 grad(E)=1.318 E(BOND)=93.560 E(ANGL)=73.052 | | E(DIHE)=6.306 E(IMPR)=5.128 E(VDW )=37.023 E(ELEC)=150.183 | | E(HARM)=118.775 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=2.018 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96737 -17.33761 -3.02089 velocity [A/ps] : -0.00990 -0.01687 -0.00438 ang. mom. [amu A/ps] : 95884.32472 147296.32755 -45462.81363 kin. ener. [Kcal/mol] : 0.11672 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96737 -17.33761 -3.02089 velocity [A/ps] : 0.02552 0.02638 0.00985 ang. mom. [amu A/ps] :-204385.02624 -14045.85496 24726.04382 kin. ener. [Kcal/mol] : 0.41951 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96737 -17.33761 -3.02089 velocity [A/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)=-13388.172 E(kin)=4362.134 temperature=301.115 | | Etotal =-17750.306 grad(E)=19.440 E(BOND)=1198.735 E(ANGL)=749.181 | | E(DIHE)=478.984 E(IMPR)=89.398 E(VDW )=1449.590 E(ELEC)=-21740.003 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=14.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10665.270 E(kin)=4181.955 temperature=288.677 | | Etotal =-14847.225 grad(E)=27.501 E(BOND)=1983.678 E(ANGL)=1173.959 | | E(DIHE)=496.911 E(IMPR)=116.778 E(VDW )=1382.601 E(ELEC)=-21054.966 | | E(HARM)=1024.824 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=19.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11769.521 E(kin)=3898.155 temperature=269.087 | | Etotal =-15667.676 grad(E)=25.287 E(BOND)=1659.454 E(ANGL)=1096.123 | | E(DIHE)=484.772 E(IMPR)=100.697 E(VDW )=1473.128 E(ELEC)=-21369.091 | | E(HARM)=860.482 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=18.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=907.967 E(kin)=238.571 temperature=16.468 | | Etotal =775.952 grad(E)=1.788 E(BOND)=139.928 E(ANGL)=117.567 | | E(DIHE)=6.303 E(IMPR)=9.467 E(VDW )=68.886 E(ELEC)=288.637 | | E(HARM)=342.339 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=2.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10940.688 E(kin)=4390.659 temperature=303.084 | | Etotal =-15331.347 grad(E)=27.198 E(BOND)=1748.134 E(ANGL)=1200.488 | | E(DIHE)=498.384 E(IMPR)=113.671 E(VDW )=1488.962 E(ELEC)=-21338.362 | | E(HARM)=932.236 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=17.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10720.993 E(kin)=4398.137 temperature=303.600 | | Etotal =-15119.130 grad(E)=26.965 E(BOND)=1801.489 E(ANGL)=1199.928 | | E(DIHE)=495.470 E(IMPR)=108.580 E(VDW )=1435.814 E(ELEC)=-21148.783 | | E(HARM)=961.772 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=19.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.410 E(kin)=109.826 temperature=7.581 | | Etotal =180.644 grad(E)=0.897 E(BOND)=90.013 E(ANGL)=65.767 | | E(DIHE)=1.533 E(IMPR)=3.744 E(VDW )=30.042 E(ELEC)=133.562 | | E(HARM)=26.147 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=1.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11245.257 E(kin)=4148.146 temperature=286.343 | | Etotal =-15393.403 grad(E)=26.126 E(BOND)=1730.472 E(ANGL)=1148.026 | | E(DIHE)=490.121 E(IMPR)=104.638 E(VDW )=1454.471 E(ELEC)=-21258.937 | | E(HARM)=911.127 E(CDIH)=7.551 E(NCS )=0.000 E(NOE )=19.128 | | 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 100 steps ----------------------- | E(kin)+E(total)=833.249 E(kin)=311.423 temperature=21.497 | | Etotal =626.572 grad(E)=1.645 E(BOND)=137.421 E(ANGL)=108.478 | | E(DIHE)=7.046 E(IMPR)=8.207 E(VDW )=56.320 E(ELEC)=250.418 | | E(HARM)=248.001 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=2.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10857.816 E(kin)=4249.894 temperature=293.367 | | Etotal =-15107.711 grad(E)=27.319 E(BOND)=1755.091 E(ANGL)=1190.932 | | E(DIHE)=495.990 E(IMPR)=110.016 E(VDW )=1472.301 E(ELEC)=-21127.973 | | E(HARM)=972.878 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=16.626 | | 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)=-10944.478 E(kin)=4327.913 temperature=298.752 | | Etotal =-15272.391 grad(E)=26.628 E(BOND)=1769.303 E(ANGL)=1179.148 | | E(DIHE)=496.770 E(IMPR)=109.671 E(VDW )=1484.526 E(ELEC)=-21288.048 | | E(HARM)=951.863 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=15.735 | | 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)=34.153 E(kin)=80.445 temperature=5.553 | | Etotal =93.825 grad(E)=0.767 E(BOND)=77.797 E(ANGL)=44.746 | | E(DIHE)=1.992 E(IMPR)=2.977 E(VDW )=16.518 E(ELEC)=71.825 | | E(HARM)=12.953 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=1.240 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11144.997 E(kin)=4208.068 temperature=290.480 | | Etotal =-15353.066 grad(E)=26.293 E(BOND)=1743.415 E(ANGL)=1158.400 | | E(DIHE)=492.337 E(IMPR)=106.316 E(VDW )=1464.489 E(ELEC)=-21268.641 | | E(HARM)=924.706 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=17.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=695.243 E(kin)=272.020 temperature=18.777 | | Etotal =517.607 grad(E)=1.434 E(BOND)=122.238 E(ANGL)=93.422 | | E(DIHE)=6.652 E(IMPR)=7.314 E(VDW )=49.055 E(ELEC)=209.079 | | E(HARM)=203.538 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10949.583 E(kin)=4603.564 temperature=317.780 | | Etotal =-15553.148 grad(E)=25.400 E(BOND)=1647.665 E(ANGL)=1107.659 | | E(DIHE)=488.131 E(IMPR)=103.253 E(VDW )=1499.769 E(ELEC)=-21320.395 | | E(HARM)=891.264 E(CDIH)=11.488 E(NCS )=0.000 E(NOE )=18.018 | | 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)=-10855.847 E(kin)=4369.492 temperature=301.623 | | Etotal =-15225.339 grad(E)=26.728 E(BOND)=1772.830 E(ANGL)=1191.645 | | E(DIHE)=492.033 E(IMPR)=111.354 E(VDW )=1493.221 E(ELEC)=-21272.136 | | E(HARM)=959.731 E(CDIH)=8.164 E(NCS )=0.000 E(NOE )=17.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.618 E(kin)=71.742 temperature=4.952 | | Etotal =88.485 grad(E)=0.554 E(BOND)=88.941 E(ANGL)=38.639 | | E(DIHE)=2.084 E(IMPR)=3.762 E(VDW )=20.828 E(ELEC)=81.798 | | E(HARM)=25.621 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=1.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11072.710 E(kin)=4248.424 temperature=293.265 | | Etotal =-15321.134 grad(E)=26.402 E(BOND)=1750.769 E(ANGL)=1166.711 | | E(DIHE)=492.261 E(IMPR)=107.576 E(VDW )=1471.672 E(ELEC)=-21269.515 | | E(HARM)=933.462 E(CDIH)=7.977 E(NCS )=0.000 E(NOE )=17.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=615.133 E(kin)=248.332 temperature=17.142 | | Etotal =453.822 grad(E)=1.286 E(BOND)=115.527 E(ANGL)=84.417 | | E(DIHE)=5.855 E(IMPR)=6.958 E(VDW )=45.475 E(ELEC)=185.635 | | E(HARM)=177.384 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=2.339 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96835 -17.33750 -3.01756 velocity [A/ps] : -0.02023 -0.02046 -0.00666 ang. mom. [amu A/ps] : -40067.27596 -49648.99267 -5390.69368 kin. ener. [Kcal/mol] : 0.25325 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96835 -17.33750 -3.01756 velocity [A/ps] : 0.01937 0.01036 0.03475 ang. mom. [amu A/ps] : 56579.46164 -73753.88378-113084.84407 kin. ener. [Kcal/mol] : 0.49076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96835 -17.33750 -3.01756 velocity [A/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)=-10650.478 E(kin)=5793.934 temperature=399.951 | | Etotal =-16444.412 grad(E)=24.878 E(BOND)=1647.665 E(ANGL)=1107.659 | | E(DIHE)=488.131 E(IMPR)=103.253 E(VDW )=1499.769 E(ELEC)=-21320.395 | | E(HARM)=0.000 E(CDIH)=11.488 E(NCS )=0.000 E(NOE )=18.018 | | 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 677064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7518.035 E(kin)=5556.203 temperature=383.540 | | Etotal =-13074.237 grad(E)=31.559 E(BOND)=2397.681 E(ANGL)=1536.145 | | E(DIHE)=511.651 E(IMPR)=137.822 E(VDW )=1395.196 E(ELEC)=-20476.029 | | E(HARM)=1390.073 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=26.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8879.308 E(kin)=5274.992 temperature=364.129 | | Etotal =-14154.300 grad(E)=29.476 E(BOND)=2074.731 E(ANGL)=1416.149 | | E(DIHE)=499.251 E(IMPR)=115.042 E(VDW )=1452.551 E(ELEC)=-20872.256 | | E(HARM)=1129.299 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=21.697 | | 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 50 steps ----------------------- | E(kin)+E(total)=1040.531 E(kin)=231.107 temperature=15.953 | | Etotal =932.263 grad(E)=1.553 E(BOND)=154.986 E(ANGL)=117.804 | | E(DIHE)=6.673 E(IMPR)=12.962 E(VDW )=87.198 E(ELEC)=319.316 | | E(HARM)=463.710 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7746.702 E(kin)=5938.739 temperature=409.946 | | Etotal =-13685.442 grad(E)=31.054 E(BOND)=2172.325 E(ANGL)=1573.922 | | E(DIHE)=515.828 E(IMPR)=119.533 E(VDW )=1478.147 E(ELEC)=-20814.526 | | E(HARM)=1235.720 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=27.826 | | 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)=-7541.951 E(kin)=5843.566 temperature=403.377 | | Etotal =-13385.517 grad(E)=31.335 E(BOND)=2260.707 E(ANGL)=1543.485 | | E(DIHE)=509.188 E(IMPR)=129.287 E(VDW )=1451.477 E(ELEC)=-20574.730 | | E(HARM)=1265.406 E(CDIH)=9.586 E(NCS )=0.000 E(NOE )=20.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.605 E(kin)=87.795 temperature=6.060 | | Etotal =156.788 grad(E)=0.454 E(BOND)=74.798 E(ANGL)=41.858 | | E(DIHE)=3.923 E(IMPR)=6.903 E(VDW )=32.821 E(ELEC)=129.156 | | E(HARM)=32.794 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8210.630 E(kin)=5559.279 temperature=383.753 | | Etotal =-13769.909 grad(E)=30.405 E(BOND)=2167.719 E(ANGL)=1479.817 | | E(DIHE)=504.219 E(IMPR)=122.164 E(VDW )=1452.014 E(ELEC)=-20723.493 | | E(HARM)=1197.353 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=20.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=996.869 E(kin)=333.734 temperature=23.037 | | Etotal =771.107 grad(E)=1.474 E(BOND)=153.149 E(ANGL)=108.943 | | E(DIHE)=7.392 E(IMPR)=12.592 E(VDW )=65.884 E(ELEC)=285.399 | | E(HARM)=335.682 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=5.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7727.733 E(kin)=5707.708 temperature=393.999 | | Etotal =-13435.441 grad(E)=31.327 E(BOND)=2254.958 E(ANGL)=1516.360 | | E(DIHE)=502.370 E(IMPR)=126.294 E(VDW )=1424.800 E(ELEC)=-20570.278 | | E(HARM)=1280.613 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=22.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7796.727 E(kin)=5785.103 temperature=399.341 | | Etotal =-13581.830 grad(E)=30.973 E(BOND)=2213.582 E(ANGL)=1519.977 | | E(DIHE)=507.671 E(IMPR)=120.582 E(VDW )=1494.194 E(ELEC)=-20722.168 | | E(HARM)=1251.694 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=21.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.147 E(kin)=79.013 temperature=5.454 | | Etotal =91.110 grad(E)=0.510 E(BOND)=82.000 E(ANGL)=50.243 | | E(DIHE)=4.473 E(IMPR)=3.159 E(VDW )=25.291 E(ELEC)=58.586 | | E(HARM)=17.727 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=4.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8072.662 E(kin)=5634.554 temperature=388.949 | | Etotal =-13707.216 grad(E)=30.595 E(BOND)=2183.007 E(ANGL)=1493.204 | | E(DIHE)=505.370 E(IMPR)=121.637 E(VDW )=1466.074 E(ELEC)=-20723.051 | | E(HARM)=1215.466 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=21.252 | | 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 150 steps ----------------------- | E(kin)+E(total)=837.353 E(kin)=296.084 temperature=20.438 | | Etotal =637.990 grad(E)=1.268 E(BOND)=135.444 E(ANGL)=95.458 | | E(DIHE)=6.764 E(IMPR)=10.469 E(VDW )=59.181 E(ELEC)=235.470 | | E(HARM)=275.468 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=5.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7801.368 E(kin)=6072.183 temperature=419.158 | | Etotal =-13873.551 grad(E)=29.805 E(BOND)=2076.223 E(ANGL)=1486.158 | | E(DIHE)=496.983 E(IMPR)=127.929 E(VDW )=1509.988 E(ELEC)=-20791.391 | | E(HARM)=1194.582 E(CDIH)=9.045 E(NCS )=0.000 E(NOE )=16.932 | | 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)=-7675.733 E(kin)=5814.931 temperature=401.400 | | Etotal =-13490.664 grad(E)=31.117 E(BOND)=2233.082 E(ANGL)=1538.260 | | E(DIHE)=503.207 E(IMPR)=134.542 E(VDW )=1487.165 E(ELEC)=-20675.088 | | E(HARM)=1257.094 E(CDIH)=11.110 E(NCS )=0.000 E(NOE )=19.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.932 E(kin)=97.452 temperature=6.727 | | Etotal =122.562 grad(E)=0.667 E(BOND)=74.428 E(ANGL)=41.422 | | E(DIHE)=3.127 E(IMPR)=4.437 E(VDW )=37.539 E(ELEC)=86.014 | | E(HARM)=28.326 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=2.325 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7973.430 E(kin)=5679.648 temperature=392.062 | | Etotal =-13653.078 grad(E)=30.725 E(BOND)=2195.526 E(ANGL)=1504.468 | | E(DIHE)=504.829 E(IMPR)=124.863 E(VDW )=1471.347 E(ELEC)=-20711.060 | | E(HARM)=1225.873 E(CDIH)=10.147 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=745.729 E(kin)=272.441 temperature=18.806 | | Etotal =563.757 grad(E)=1.170 E(BOND)=124.956 E(ANGL)=87.429 | | E(DIHE)=6.135 E(IMPR)=10.879 E(VDW )=55.340 E(ELEC)=209.441 | | E(HARM)=239.661 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=4.625 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96899 -17.33572 -3.01997 velocity [A/ps] : -0.00183 0.02958 -0.00695 ang. mom. [amu A/ps] :-161860.37961-165689.89292 -18799.35559 kin. ener. [Kcal/mol] : 0.26904 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96899 -17.33572 -3.01997 velocity [A/ps] : 0.06262 -0.03676 -0.03534 ang. mom. [amu A/ps] : 19851.12140 -69503.26957 68047.24399 kin. ener. [Kcal/mol] : 1.89383 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96899 -17.33572 -3.01997 velocity [A/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)=-7716.146 E(kin)=7351.987 temperature=507.502 | | Etotal =-15068.132 grad(E)=29.219 E(BOND)=2076.223 E(ANGL)=1486.158 | | E(DIHE)=496.983 E(IMPR)=127.929 E(VDW )=1509.988 E(ELEC)=-20791.391 | | E(HARM)=0.000 E(CDIH)=9.045 E(NCS )=0.000 E(NOE )=16.932 | | 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 676631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4355.032 E(kin)=7050.967 temperature=486.723 | | Etotal =-11405.998 grad(E)=36.214 E(BOND)=2778.260 E(ANGL)=2005.854 | | E(DIHE)=515.189 E(IMPR)=152.557 E(VDW )=1313.146 E(ELEC)=-19909.128 | | E(HARM)=1697.627 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=26.759 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5871.192 E(kin)=6688.324 temperature=461.690 | | Etotal =-12559.516 grad(E)=33.764 E(BOND)=2499.751 E(ANGL)=1775.754 | | E(DIHE)=506.911 E(IMPR)=138.895 E(VDW )=1451.166 E(ELEC)=-20320.397 | | E(HARM)=1354.462 E(CDIH)=9.550 E(NCS )=0.000 E(NOE )=24.393 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1143.849 E(kin)=272.376 temperature=18.802 | | Etotal =1057.381 grad(E)=1.672 E(BOND)=152.028 E(ANGL)=153.474 | | E(DIHE)=6.640 E(IMPR)=14.140 E(VDW )=125.457 E(ELEC)=336.012 | | E(HARM)=573.287 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4540.347 E(kin)=7197.528 temperature=496.840 | | Etotal =-11737.875 grad(E)=36.061 E(BOND)=2730.284 E(ANGL)=1979.777 | | E(DIHE)=509.012 E(IMPR)=146.691 E(VDW )=1432.363 E(ELEC)=-20091.925 | | E(HARM)=1516.402 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=26.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4351.980 E(kin)=7277.900 temperature=502.388 | | Etotal =-11629.880 grad(E)=35.613 E(BOND)=2708.044 E(ANGL)=1959.846 | | E(DIHE)=517.114 E(IMPR)=147.604 E(VDW )=1379.122 E(ELEC)=-19958.140 | | E(HARM)=1578.545 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=26.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.695 E(kin)=119.914 temperature=8.278 | | Etotal =172.522 grad(E)=0.819 E(BOND)=81.866 E(ANGL)=77.356 | | E(DIHE)=3.202 E(IMPR)=1.818 E(VDW )=45.249 E(ELEC)=66.241 | | E(HARM)=68.216 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=6.400 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5111.586 E(kin)=6983.112 temperature=482.039 | | Etotal =-12094.698 grad(E)=34.688 E(BOND)=2603.898 E(ANGL)=1867.800 | | E(DIHE)=512.012 E(IMPR)=143.249 E(VDW )=1415.144 E(ELEC)=-20139.268 | | E(HARM)=1466.503 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=25.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1112.155 E(kin)=362.193 temperature=25.002 | | Etotal =888.800 grad(E)=1.609 E(BOND)=160.480 E(ANGL)=152.452 | | E(DIHE)=7.294 E(IMPR)=10.981 E(VDW )=100.951 E(ELEC)=302.413 | | E(HARM)=423.331 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=5.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4539.456 E(kin)=7238.012 temperature=499.634 | | Etotal =-11777.468 grad(E)=34.900 E(BOND)=2603.686 E(ANGL)=1907.729 | | E(DIHE)=514.958 E(IMPR)=145.496 E(VDW )=1509.308 E(ELEC)=-20049.883 | | E(HARM)=1560.285 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=24.954 | | 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)=-4603.477 E(kin)=7241.797 temperature=499.895 | | Etotal =-11845.275 grad(E)=35.313 E(BOND)=2660.793 E(ANGL)=1913.120 | | E(DIHE)=513.218 E(IMPR)=141.405 E(VDW )=1486.778 E(ELEC)=-20119.235 | | E(HARM)=1525.443 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=22.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.536 E(kin)=102.526 temperature=7.077 | | Etotal =109.614 grad(E)=0.753 E(BOND)=72.000 E(ANGL)=64.912 | | E(DIHE)=2.989 E(IMPR)=3.581 E(VDW )=33.252 E(ELEC)=50.358 | | E(HARM)=24.225 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=2.502 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4942.217 E(kin)=7069.341 temperature=487.991 | | Etotal =-12011.557 grad(E)=34.897 E(BOND)=2622.863 E(ANGL)=1882.906 | | E(DIHE)=512.414 E(IMPR)=142.635 E(VDW )=1439.022 E(ELEC)=-20132.591 | | E(HARM)=1486.150 E(CDIH)=10.591 E(NCS )=0.000 E(NOE )=24.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=939.481 E(kin)=325.316 temperature=22.456 | | Etotal =737.884 grad(E)=1.415 E(BOND)=140.059 E(ANGL)=131.740 | | E(DIHE)=6.226 E(IMPR)=9.242 E(VDW )=91.120 E(ELEC)=248.804 | | E(HARM)=347.045 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=4.948 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4654.938 E(kin)=7512.409 temperature=518.576 | | Etotal =-12167.347 grad(E)=34.004 E(BOND)=2513.829 E(ANGL)=1817.329 | | E(DIHE)=512.084 E(IMPR)=142.189 E(VDW )=1484.863 E(ELEC)=-20098.292 | | E(HARM)=1428.076 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=19.813 | | 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)=-4594.258 E(kin)=7269.915 temperature=501.836 | | Etotal =-11864.174 grad(E)=35.256 E(BOND)=2645.935 E(ANGL)=1932.631 | | E(DIHE)=513.639 E(IMPR)=148.599 E(VDW )=1450.172 E(ELEC)=-20107.162 | | E(HARM)=1518.666 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=22.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.660 E(kin)=108.449 temperature=7.486 | | Etotal =120.019 grad(E)=0.802 E(BOND)=86.501 E(ANGL)=59.255 | | E(DIHE)=2.456 E(IMPR)=5.514 E(VDW )=31.944 E(ELEC)=37.442 | | E(HARM)=36.054 E(CDIH)=3.384 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4855.227 E(kin)=7119.484 temperature=491.452 | | Etotal =-11974.711 grad(E)=34.986 E(BOND)=2628.631 E(ANGL)=1895.338 | | E(DIHE)=512.721 E(IMPR)=144.126 E(VDW )=1441.809 E(ELEC)=-20126.234 | | E(HARM)=1494.279 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=24.063 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=827.883 E(kin)=299.760 temperature=20.692 | | Etotal =645.003 grad(E)=1.298 E(BOND)=129.162 E(ANGL)=119.824 | | E(DIHE)=5.556 E(IMPR)=8.851 E(VDW )=80.657 E(ELEC)=216.562 | | E(HARM)=301.419 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=4.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.01617 -0.00987 -0.06575 ang. mom. [amu A/ps] : 20432.73034 -88969.84535 -2846.38524 kin. ener. [Kcal/mol] : 1.35957 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: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.00367 0.05560 0.01345 ang. mom. [amu A/ps] :-148668.50560-151796.09882-330251.56931 kin. ener. [Kcal/mol] : 0.95413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 676785 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)=-5407.052 E(kin)=7164.202 temperature=494.539 | | Etotal =-12571.255 grad(E)=33.441 E(BOND)=2513.829 E(ANGL)=1817.329 | | E(DIHE)=1536.252 E(IMPR)=142.189 E(VDW )=1484.863 E(ELEC)=-20098.292 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=19.813 | | 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 676378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4272.976 E(kin)=7151.850 temperature=493.687 | | Etotal =-11424.826 grad(E)=34.691 E(BOND)=2584.124 E(ANGL)=2051.446 | | E(DIHE)=1430.719 E(IMPR)=171.746 E(VDW )=1158.722 E(ELEC)=-18849.508 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=19.591 | | 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)=-4837.173 E(kin)=7102.482 temperature=490.279 | | Etotal =-11939.655 grad(E)=34.255 E(BOND)=2582.993 E(ANGL)=1991.664 | | E(DIHE)=1461.399 E(IMPR)=157.312 E(VDW )=1481.709 E(ELEC)=-19653.918 | | E(HARM)=0.000 E(CDIH)=13.448 E(NCS )=0.000 E(NOE )=25.738 | | 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)=352.226 E(kin)=84.480 temperature=5.832 | | Etotal =359.727 grad(E)=0.492 E(BOND)=76.218 E(ANGL)=63.709 | | E(DIHE)=32.632 E(IMPR)=13.766 E(VDW )=153.532 E(ELEC)=408.964 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3587.712 E(kin)=7282.743 temperature=502.722 | | Etotal =-10870.455 grad(E)=35.658 E(BOND)=2581.291 E(ANGL)=2228.586 | | E(DIHE)=1441.290 E(IMPR)=189.462 E(VDW )=538.662 E(ELEC)=-17887.987 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=23.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3930.977 E(kin)=7164.368 temperature=494.551 | | Etotal =-11095.345 grad(E)=35.236 E(BOND)=2645.268 E(ANGL)=2138.981 | | E(DIHE)=1443.826 E(IMPR)=196.429 E(VDW )=730.409 E(ELEC)=-18285.510 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=23.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.415 E(kin)=79.147 temperature=5.463 | | Etotal =226.287 grad(E)=0.428 E(BOND)=69.004 E(ANGL)=60.447 | | E(DIHE)=8.112 E(IMPR)=13.999 E(VDW )=171.279 E(ELEC)=306.419 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=3.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4384.075 E(kin)=7133.425 temperature=492.415 | | Etotal =-11517.500 grad(E)=34.745 E(BOND)=2614.130 E(ANGL)=2065.322 | | E(DIHE)=1452.613 E(IMPR)=176.870 E(VDW )=1106.059 E(ELEC)=-18969.714 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=24.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=538.612 E(kin)=87.511 temperature=6.041 | | Etotal =518.189 grad(E)=0.673 E(BOND)=79.088 E(ANGL)=96.343 | | E(DIHE)=25.348 E(IMPR)=23.985 E(VDW )=409.350 E(ELEC)=773.761 | | E(HARM)=0.000 E(CDIH)=3.578 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 | ------------------------------------------------------------------------------- NBONDS: found 664024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3228.336 E(kin)=7214.621 temperature=498.020 | | Etotal =-10442.957 grad(E)=36.399 E(BOND)=2622.255 E(ANGL)=2311.715 | | E(DIHE)=1450.358 E(IMPR)=226.383 E(VDW )=408.900 E(ELEC)=-17526.815 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=43.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3439.362 E(kin)=7199.334 temperature=496.964 | | Etotal =-10638.696 grad(E)=35.817 E(BOND)=2698.095 E(ANGL)=2209.600 | | E(DIHE)=1456.883 E(IMPR)=205.660 E(VDW )=445.811 E(ELEC)=-17692.413 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=23.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.381 E(kin)=66.015 temperature=4.557 | | Etotal =131.678 grad(E)=0.374 E(BOND)=54.901 E(ANGL)=44.072 | | E(DIHE)=10.101 E(IMPR)=14.561 E(VDW )=38.341 E(ELEC)=96.866 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4069.170 E(kin)=7155.395 temperature=493.931 | | Etotal =-11224.565 grad(E)=35.103 E(BOND)=2642.118 E(ANGL)=2113.415 | | E(DIHE)=1454.036 E(IMPR)=186.467 E(VDW )=885.976 E(ELEC)=-18543.947 | | E(HARM)=0.000 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=24.443 | | 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 150 steps ----------------------- | E(kin)+E(total)=628.947 E(kin)=86.737 temperature=5.987 | | Etotal =597.004 grad(E)=0.777 E(BOND)=82.106 E(ANGL)=107.057 | | E(DIHE)=21.597 E(IMPR)=25.266 E(VDW )=457.246 E(ELEC)=874.540 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=5.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3272.501 E(kin)=7204.415 temperature=497.315 | | Etotal =-10476.915 grad(E)=36.144 E(BOND)=2720.419 E(ANGL)=2271.092 | | E(DIHE)=1446.300 E(IMPR)=210.656 E(VDW )=311.288 E(ELEC)=-17471.536 | | E(HARM)=0.000 E(CDIH)=9.044 E(NCS )=0.000 E(NOE )=25.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3228.470 E(kin)=7249.677 temperature=500.439 | | Etotal =-10478.148 grad(E)=36.028 E(BOND)=2704.933 E(ANGL)=2258.761 | | E(DIHE)=1450.686 E(IMPR)=218.522 E(VDW )=368.149 E(ELEC)=-17520.463 | | E(HARM)=0.000 E(CDIH)=14.849 E(NCS )=0.000 E(NOE )=26.416 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.770 E(kin)=66.276 temperature=4.575 | | Etotal =72.132 grad(E)=0.484 E(BOND)=51.159 E(ANGL)=46.716 | | E(DIHE)=5.813 E(IMPR)=6.846 E(VDW )=38.797 E(ELEC)=38.476 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=8.919 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3858.995 E(kin)=7178.965 temperature=495.558 | | Etotal =-11037.961 grad(E)=35.334 E(BOND)=2657.822 E(ANGL)=2149.751 | | E(DIHE)=1453.198 E(IMPR)=194.481 E(VDW )=756.519 E(ELEC)=-18288.076 | | E(HARM)=0.000 E(CDIH)=13.407 E(NCS )=0.000 E(NOE )=24.937 | | 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 200 steps ----------------------- | E(kin)+E(total)=655.262 E(kin)=91.692 temperature=6.329 | | Etotal =610.799 grad(E)=0.820 E(BOND)=80.313 E(ANGL)=114.466 | | E(DIHE)=18.983 E(IMPR)=26.137 E(VDW )=455.477 E(ELEC)=877.722 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=6.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3109.712 E(kin)=7288.013 temperature=503.086 | | Etotal =-10397.725 grad(E)=35.496 E(BOND)=2743.175 E(ANGL)=2182.965 | | E(DIHE)=1459.297 E(IMPR)=225.012 E(VDW )=383.246 E(ELEC)=-17445.440 | | E(HARM)=0.000 E(CDIH)=16.288 E(NCS )=0.000 E(NOE )=37.731 | | 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)=-3190.715 E(kin)=7222.988 temperature=498.597 | | Etotal =-10413.703 grad(E)=36.086 E(BOND)=2708.217 E(ANGL)=2270.144 | | E(DIHE)=1465.942 E(IMPR)=219.295 E(VDW )=370.445 E(ELEC)=-17488.491 | | E(HARM)=0.000 E(CDIH)=14.224 E(NCS )=0.000 E(NOE )=26.520 | | 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)=43.921 E(kin)=74.189 temperature=5.121 | | Etotal =84.811 grad(E)=0.565 E(BOND)=57.528 E(ANGL)=58.394 | | E(DIHE)=7.358 E(IMPR)=17.250 E(VDW )=27.898 E(ELEC)=39.163 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=5.114 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3725.339 E(kin)=7187.770 temperature=496.166 | | Etotal =-10913.109 grad(E)=35.484 E(BOND)=2667.901 E(ANGL)=2173.830 | | E(DIHE)=1455.747 E(IMPR)=199.444 E(VDW )=679.304 E(ELEC)=-18128.159 | | E(HARM)=0.000 E(CDIH)=13.570 E(NCS )=0.000 E(NOE )=25.253 | | 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 250 steps ----------------------- | E(kin)+E(total)=644.466 E(kin)=90.204 temperature=6.227 | | Etotal =601.872 grad(E)=0.832 E(BOND)=78.920 E(ANGL)=116.117 | | E(DIHE)=18.031 E(IMPR)=26.544 E(VDW )=435.857 E(ELEC)=847.890 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=6.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3041.541 E(kin)=7264.969 temperature=501.495 | | Etotal =-10306.510 grad(E)=35.378 E(BOND)=2732.722 E(ANGL)=2207.992 | | E(DIHE)=1464.389 E(IMPR)=211.592 E(VDW )=440.824 E(ELEC)=-17397.422 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=23.869 | | 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)=-3033.574 E(kin)=7233.856 temperature=499.347 | | Etotal =-10267.430 grad(E)=36.303 E(BOND)=2740.820 E(ANGL)=2277.659 | | E(DIHE)=1455.984 E(IMPR)=213.541 E(VDW )=409.521 E(ELEC)=-17404.574 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=25.002 | | 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)=33.853 E(kin)=65.156 temperature=4.498 | | Etotal =71.549 grad(E)=0.604 E(BOND)=45.356 E(ANGL)=61.108 | | E(DIHE)=7.736 E(IMPR)=6.394 E(VDW )=15.168 E(ELEC)=42.804 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=6.183 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-3610.045 E(kin)=7195.451 temperature=496.696 | | Etotal =-10805.496 grad(E)=35.621 E(BOND)=2680.054 E(ANGL)=2191.135 | | E(DIHE)=1455.787 E(IMPR)=201.793 E(VDW )=634.341 E(ELEC)=-18007.561 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=25.211 | | 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 300 steps ----------------------- | E(kin)+E(total)=642.470 E(kin)=88.222 temperature=6.090 | | Etotal =600.526 grad(E)=0.855 E(BOND)=79.194 E(ANGL)=115.566 | | E(DIHE)=16.760 E(IMPR)=24.931 E(VDW )=410.435 E(ELEC)=819.830 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=6.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3013.434 E(kin)=7326.279 temperature=505.727 | | Etotal =-10339.713 grad(E)=35.983 E(BOND)=2723.261 E(ANGL)=2245.588 | | E(DIHE)=1461.931 E(IMPR)=197.509 E(VDW )=409.217 E(ELEC)=-17427.001 | | E(HARM)=0.000 E(CDIH)=17.461 E(NCS )=0.000 E(NOE )=32.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2992.609 E(kin)=7243.211 temperature=499.993 | | Etotal =-10235.819 grad(E)=36.357 E(BOND)=2746.104 E(ANGL)=2265.781 | | E(DIHE)=1453.393 E(IMPR)=205.594 E(VDW )=436.839 E(ELEC)=-17388.103 | | E(HARM)=0.000 E(CDIH)=14.988 E(NCS )=0.000 E(NOE )=29.586 | | 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)=25.183 E(kin)=70.398 temperature=4.859 | | Etotal =77.873 grad(E)=0.649 E(BOND)=50.803 E(ANGL)=62.914 | | E(DIHE)=10.404 E(IMPR)=9.485 E(VDW )=15.890 E(ELEC)=28.556 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=5.507 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-3521.840 E(kin)=7202.274 temperature=497.167 | | Etotal =-10724.114 grad(E)=35.726 E(BOND)=2689.490 E(ANGL)=2201.799 | | E(DIHE)=1455.445 E(IMPR)=202.336 E(VDW )=606.126 E(ELEC)=-17919.067 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=25.836 | | 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 350 steps ----------------------- | E(kin)+E(total)=632.908 E(kin)=87.513 temperature=6.041 | | Etotal =591.369 grad(E)=0.868 E(BOND)=79.237 E(ANGL)=112.674 | | E(DIHE)=16.029 E(IMPR)=23.396 E(VDW )=386.269 E(ELEC)=789.435 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=6.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2912.112 E(kin)=7220.238 temperature=498.407 | | Etotal =-10132.350 grad(E)=36.709 E(BOND)=2785.976 E(ANGL)=2321.101 | | E(DIHE)=1424.175 E(IMPR)=210.611 E(VDW )=458.263 E(ELEC)=-17368.491 | | E(HARM)=0.000 E(CDIH)=9.865 E(NCS )=0.000 E(NOE )=26.150 | | 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)=-2992.903 E(kin)=7230.215 temperature=499.096 | | Etotal =-10223.118 grad(E)=36.297 E(BOND)=2754.608 E(ANGL)=2267.736 | | E(DIHE)=1426.505 E(IMPR)=200.416 E(VDW )=444.025 E(ELEC)=-17355.814 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=25.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.919 E(kin)=62.442 temperature=4.310 | | Etotal =91.197 grad(E)=0.513 E(BOND)=48.052 E(ANGL)=51.718 | | E(DIHE)=10.610 E(IMPR)=6.763 E(VDW )=27.545 E(ELEC)=50.275 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=2.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3455.723 E(kin)=7205.766 temperature=497.408 | | Etotal =-10661.489 grad(E)=35.797 E(BOND)=2697.630 E(ANGL)=2210.041 | | E(DIHE)=1451.827 E(IMPR)=202.096 E(VDW )=585.863 E(ELEC)=-17848.661 | | E(HARM)=0.000 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=25.809 | | 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 400 steps ----------------------- | E(kin)+E(total)=617.697 E(kin)=85.288 temperature=5.887 | | Etotal =578.356 grad(E)=0.853 E(BOND)=79.033 E(ANGL)=109.171 | | E(DIHE)=18.179 E(IMPR)=22.025 E(VDW )=365.407 E(ELEC)=761.789 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=5.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2798.272 E(kin)=7183.192 temperature=495.850 | | Etotal =-9981.465 grad(E)=36.577 E(BOND)=2763.384 E(ANGL)=2336.397 | | E(DIHE)=1464.427 E(IMPR)=203.759 E(VDW )=347.872 E(ELEC)=-17142.710 | | E(HARM)=0.000 E(CDIH)=15.715 E(NCS )=0.000 E(NOE )=29.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2915.555 E(kin)=7229.648 temperature=499.057 | | Etotal =-10145.203 grad(E)=36.304 E(BOND)=2748.333 E(ANGL)=2265.381 | | E(DIHE)=1442.039 E(IMPR)=208.618 E(VDW )=381.219 E(ELEC)=-17232.718 | | E(HARM)=0.000 E(CDIH)=17.605 E(NCS )=0.000 E(NOE )=24.320 | | 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)=61.995 E(kin)=65.400 temperature=4.515 | | Etotal =99.094 grad(E)=0.466 E(BOND)=50.370 E(ANGL)=42.496 | | E(DIHE)=18.793 E(IMPR)=6.162 E(VDW )=42.805 E(ELEC)=81.410 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=2.750 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3395.704 E(kin)=7208.420 temperature=497.591 | | Etotal =-10604.124 grad(E)=35.854 E(BOND)=2703.263 E(ANGL)=2216.190 | | E(DIHE)=1450.740 E(IMPR)=202.821 E(VDW )=563.125 E(ELEC)=-17780.223 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=25.643 | | 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 450 steps ----------------------- | E(kin)+E(total)=606.960 E(kin)=83.650 temperature=5.774 | | Etotal =569.865 grad(E)=0.834 E(BOND)=78.025 E(ANGL)=105.343 | | E(DIHE)=18.506 E(IMPR)=20.967 E(VDW )=350.751 E(ELEC)=744.344 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2794.217 E(kin)=7201.098 temperature=497.086 | | Etotal =-9995.315 grad(E)=36.637 E(BOND)=2795.389 E(ANGL)=2302.864 | | E(DIHE)=1427.872 E(IMPR)=208.597 E(VDW )=386.890 E(ELEC)=-17171.047 | | E(HARM)=0.000 E(CDIH)=18.968 E(NCS )=0.000 E(NOE )=35.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.381 E(kin)=7243.685 temperature=500.026 | | Etotal =-9994.066 grad(E)=36.458 E(BOND)=2759.156 E(ANGL)=2300.255 | | E(DIHE)=1454.010 E(IMPR)=209.484 E(VDW )=380.533 E(ELEC)=-17138.087 | | E(HARM)=0.000 E(CDIH)=13.876 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.060 E(kin)=61.762 temperature=4.263 | | Etotal =62.267 grad(E)=0.262 E(BOND)=62.549 E(ANGL)=22.909 | | E(DIHE)=17.424 E(IMPR)=5.598 E(VDW )=24.520 E(ELEC)=49.254 | | E(HARM)=0.000 E(CDIH)=4.127 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)=-3331.172 E(kin)=7211.946 temperature=497.835 | | Etotal =-10543.118 grad(E)=35.914 E(BOND)=2708.853 E(ANGL)=2224.596 | | E(DIHE)=1451.067 E(IMPR)=203.487 E(VDW )=544.866 E(ELEC)=-17716.009 | | E(HARM)=0.000 E(CDIH)=14.273 E(NCS )=0.000 E(NOE )=25.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=607.539 E(kin)=82.408 temperature=5.689 | | Etotal =571.100 grad(E)=0.816 E(BOND)=78.432 E(ANGL)=103.325 | | E(DIHE)=18.427 E(IMPR)=20.069 E(VDW )=337.319 E(ELEC)=732.118 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2866.490 E(kin)=7194.686 temperature=496.643 | | Etotal =-10061.176 grad(E)=36.279 E(BOND)=2830.862 E(ANGL)=2314.482 | | E(DIHE)=1424.301 E(IMPR)=212.545 E(VDW )=375.719 E(ELEC)=-17253.838 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=24.709 | | 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)=-2816.272 E(kin)=7251.529 temperature=500.567 | | Etotal =-10067.800 grad(E)=36.300 E(BOND)=2746.853 E(ANGL)=2286.868 | | E(DIHE)=1417.343 E(IMPR)=213.916 E(VDW )=381.440 E(ELEC)=-17155.754 | | E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=28.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.212 E(kin)=62.094 temperature=4.286 | | Etotal =66.048 grad(E)=0.275 E(BOND)=68.654 E(ANGL)=32.477 | | E(DIHE)=14.176 E(IMPR)=9.341 E(VDW )=9.940 E(ELEC)=32.915 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=7.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3284.363 E(kin)=7215.545 temperature=498.083 | | Etotal =-10499.908 grad(E)=35.949 E(BOND)=2712.307 E(ANGL)=2230.257 | | E(DIHE)=1448.001 E(IMPR)=204.435 E(VDW )=530.009 E(ELEC)=-17665.077 | | E(HARM)=0.000 E(CDIH)=14.125 E(NCS )=0.000 E(NOE )=26.034 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=597.944 E(kin)=81.570 temperature=5.631 | | Etotal =561.758 grad(E)=0.790 E(BOND)=78.359 E(ANGL)=100.607 | | E(DIHE)=20.517 E(IMPR)=19.572 E(VDW )=325.049 E(ELEC)=716.456 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2828.298 E(kin)=7219.935 temperature=498.386 | | Etotal =-10048.233 grad(E)=36.433 E(BOND)=2739.388 E(ANGL)=2305.789 | | E(DIHE)=1441.490 E(IMPR)=207.068 E(VDW )=346.388 E(ELEC)=-17126.549 | | E(HARM)=0.000 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=26.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2863.745 E(kin)=7239.324 temperature=499.725 | | Etotal =-10103.069 grad(E)=36.260 E(BOND)=2737.542 E(ANGL)=2275.767 | | E(DIHE)=1443.550 E(IMPR)=201.825 E(VDW )=393.672 E(ELEC)=-17197.577 | | E(HARM)=0.000 E(CDIH)=15.096 E(NCS )=0.000 E(NOE )=27.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.694 E(kin)=71.472 temperature=4.934 | | Etotal =74.381 grad(E)=0.380 E(BOND)=62.996 E(ANGL)=41.168 | | E(DIHE)=11.396 E(IMPR)=7.672 E(VDW )=22.351 E(ELEC)=52.142 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=4.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3249.311 E(kin)=7217.526 temperature=498.220 | | Etotal =-10466.838 grad(E)=35.975 E(BOND)=2714.410 E(ANGL)=2234.050 | | E(DIHE)=1447.630 E(IMPR)=204.218 E(VDW )=518.648 E(ELEC)=-17626.119 | | E(HARM)=0.000 E(CDIH)=14.206 E(NCS )=0.000 E(NOE )=26.119 | | 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 600 steps ----------------------- | E(kin)+E(total)=584.223 E(kin)=81.044 temperature=5.594 | | Etotal =549.332 grad(E)=0.769 E(BOND)=77.510 E(ANGL)=97.866 | | E(DIHE)=19.955 E(IMPR)=18.883 E(VDW )=313.550 E(ELEC)=698.180 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=5.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2965.538 E(kin)=7149.363 temperature=493.515 | | Etotal =-10114.901 grad(E)=36.722 E(BOND)=2780.988 E(ANGL)=2281.454 | | E(DIHE)=1431.847 E(IMPR)=196.295 E(VDW )=447.213 E(ELEC)=-17294.897 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=27.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2879.117 E(kin)=7260.999 temperature=501.221 | | Etotal =-10140.116 grad(E)=36.192 E(BOND)=2714.120 E(ANGL)=2293.024 | | E(DIHE)=1436.434 E(IMPR)=200.074 E(VDW )=431.046 E(ELEC)=-17252.456 | | E(HARM)=0.000 E(CDIH)=14.235 E(NCS )=0.000 E(NOE )=23.407 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.646 E(kin)=66.348 temperature=4.580 | | Etotal =90.942 grad(E)=0.418 E(BOND)=61.443 E(ANGL)=39.433 | | E(DIHE)=10.488 E(IMPR)=8.188 E(VDW )=43.182 E(ELEC)=84.240 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=2.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3220.835 E(kin)=7220.870 temperature=498.451 | | Etotal =-10441.705 grad(E)=35.992 E(BOND)=2714.388 E(ANGL)=2238.586 | | E(DIHE)=1446.769 E(IMPR)=203.899 E(VDW )=511.909 E(ELEC)=-17597.375 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=25.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=570.162 E(kin)=80.843 temperature=5.581 | | Etotal =535.508 grad(E)=0.750 E(BOND)=76.394 E(ANGL)=95.956 | | E(DIHE)=19.620 E(IMPR)=18.317 E(VDW )=302.389 E(ELEC)=678.542 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=5.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2859.468 E(kin)=7330.100 temperature=505.991 | | Etotal =-10189.569 grad(E)=35.707 E(BOND)=2687.664 E(ANGL)=2207.601 | | E(DIHE)=1445.178 E(IMPR)=218.314 E(VDW )=474.653 E(ELEC)=-17266.360 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=28.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2930.453 E(kin)=7232.186 temperature=499.232 | | Etotal =-10162.639 grad(E)=36.075 E(BOND)=2708.143 E(ANGL)=2269.103 | | E(DIHE)=1447.618 E(IMPR)=201.486 E(VDW )=406.288 E(ELEC)=-17239.642 | | E(HARM)=0.000 E(CDIH)=14.036 E(NCS )=0.000 E(NOE )=30.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.426 E(kin)=65.027 temperature=4.489 | | Etotal =74.998 grad(E)=0.457 E(BOND)=58.916 E(ANGL)=38.997 | | E(DIHE)=8.206 E(IMPR)=12.638 E(VDW )=51.830 E(ELEC)=50.880 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=4.788 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3200.093 E(kin)=7221.679 temperature=498.507 | | Etotal =-10421.772 grad(E)=35.998 E(BOND)=2713.942 E(ANGL)=2240.766 | | E(DIHE)=1446.830 E(IMPR)=203.727 E(VDW )=504.365 E(ELEC)=-17571.823 | | E(HARM)=0.000 E(CDIH)=14.196 E(NCS )=0.000 E(NOE )=26.226 | | 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 700 steps ----------------------- | E(kin)+E(total)=554.560 E(kin)=79.871 temperature=5.513 | | Etotal =521.395 grad(E)=0.734 E(BOND)=75.298 E(ANGL)=93.383 | | E(DIHE)=19.034 E(IMPR)=17.982 E(VDW )=292.984 E(ELEC)=660.458 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=5.826 | | 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 631320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2857.030 E(kin)=7194.958 temperature=496.662 | | Etotal =-10051.988 grad(E)=36.006 E(BOND)=2793.129 E(ANGL)=2269.287 | | E(DIHE)=1458.223 E(IMPR)=208.131 E(VDW )=388.297 E(ELEC)=-17197.566 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=14.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.722 E(kin)=7241.708 temperature=499.889 | | Etotal =-10095.430 grad(E)=36.114 E(BOND)=2710.470 E(ANGL)=2269.664 | | E(DIHE)=1451.508 E(IMPR)=210.045 E(VDW )=372.548 E(ELEC)=-17153.193 | | E(HARM)=0.000 E(CDIH)=13.529 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.720 E(kin)=57.428 temperature=3.964 | | Etotal =58.132 grad(E)=0.411 E(BOND)=54.098 E(ANGL)=43.188 | | E(DIHE)=7.254 E(IMPR)=8.459 E(VDW )=42.383 E(ELEC)=52.661 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3177.002 E(kin)=7223.014 temperature=498.599 | | Etotal =-10400.016 grad(E)=36.005 E(BOND)=2713.710 E(ANGL)=2242.693 | | E(DIHE)=1447.141 E(IMPR)=204.148 E(VDW )=495.577 E(ELEC)=-17543.914 | | E(HARM)=0.000 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=26.478 | | 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 750 steps ----------------------- | E(kin)+E(total)=542.688 E(kin)=78.733 temperature=5.435 | | Etotal =510.471 grad(E)=0.717 E(BOND)=74.079 E(ANGL)=91.188 | | E(DIHE)=18.520 E(IMPR)=17.580 E(VDW )=285.163 E(ELEC)=646.694 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2848.563 E(kin)=7312.939 temperature=504.806 | | Etotal =-10161.502 grad(E)=35.318 E(BOND)=2731.825 E(ANGL)=2238.449 | | E(DIHE)=1452.116 E(IMPR)=230.620 E(VDW )=551.213 E(ELEC)=-17426.110 | | E(HARM)=0.000 E(CDIH)=12.084 E(NCS )=0.000 E(NOE )=48.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2854.503 E(kin)=7243.009 temperature=499.979 | | Etotal =-10097.512 grad(E)=36.078 E(BOND)=2717.438 E(ANGL)=2272.143 | | E(DIHE)=1461.613 E(IMPR)=212.068 E(VDW )=467.675 E(ELEC)=-17267.306 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=24.570 | | 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)=21.898 E(kin)=64.006 temperature=4.418 | | Etotal =66.653 grad(E)=0.456 E(BOND)=49.503 E(ANGL)=62.398 | | E(DIHE)=6.702 E(IMPR)=7.786 E(VDW )=35.015 E(ELEC)=70.334 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=10.639 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3156.846 E(kin)=7224.264 temperature=498.685 | | Etotal =-10381.109 grad(E)=36.010 E(BOND)=2713.943 E(ANGL)=2244.533 | | E(DIHE)=1448.046 E(IMPR)=204.643 E(VDW )=493.833 E(ELEC)=-17526.626 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=26.358 | | 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 800 steps ----------------------- | E(kin)+E(total)=531.250 E(kin)=78.044 temperature=5.387 | | Etotal =499.934 grad(E)=0.704 E(BOND)=72.792 E(ANGL)=89.943 | | E(DIHE)=18.348 E(IMPR)=17.240 E(VDW )=276.329 E(ELEC)=629.974 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2914.484 E(kin)=7177.539 temperature=495.460 | | Etotal =-10092.022 grad(E)=35.815 E(BOND)=2736.463 E(ANGL)=2281.740 | | E(DIHE)=1462.141 E(IMPR)=214.786 E(VDW )=505.589 E(ELEC)=-17342.260 | | E(HARM)=0.000 E(CDIH)=20.475 E(NCS )=0.000 E(NOE )=29.042 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2922.281 E(kin)=7249.350 temperature=500.417 | | Etotal =-10171.631 grad(E)=35.995 E(BOND)=2700.766 E(ANGL)=2284.241 | | E(DIHE)=1457.155 E(IMPR)=218.017 E(VDW )=484.490 E(ELEC)=-17357.393 | | E(HARM)=0.000 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=26.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.525 E(kin)=64.972 temperature=4.485 | | Etotal =72.953 grad(E)=0.451 E(BOND)=39.266 E(ANGL)=54.664 | | E(DIHE)=5.709 E(IMPR)=6.529 E(VDW )=65.733 E(ELEC)=53.742 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=8.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3143.048 E(kin)=7225.739 temperature=498.787 | | Etotal =-10368.787 grad(E)=36.009 E(BOND)=2713.168 E(ANGL)=2246.869 | | E(DIHE)=1448.582 E(IMPR)=205.430 E(VDW )=493.283 E(ELEC)=-17516.671 | | E(HARM)=0.000 E(CDIH)=14.162 E(NCS )=0.000 E(NOE )=26.390 | | 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 850 steps ----------------------- | E(kin)+E(total)=518.453 E(kin)=77.561 temperature=5.354 | | Etotal =487.826 grad(E)=0.692 E(BOND)=71.325 E(ANGL)=88.752 | | E(DIHE)=17.982 E(IMPR)=17.092 E(VDW )=268.561 E(ELEC)=612.599 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=6.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2922.122 E(kin)=7183.246 temperature=495.854 | | Etotal =-10105.368 grad(E)=36.211 E(BOND)=2668.305 E(ANGL)=2304.667 | | E(DIHE)=1445.973 E(IMPR)=203.325 E(VDW )=438.988 E(ELEC)=-17203.042 | | E(HARM)=0.000 E(CDIH)=13.021 E(NCS )=0.000 E(NOE )=23.394 | | 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)=-2908.570 E(kin)=7246.073 temperature=500.191 | | Etotal =-10154.643 grad(E)=35.949 E(BOND)=2681.541 E(ANGL)=2260.330 | | E(DIHE)=1447.667 E(IMPR)=207.508 E(VDW )=395.168 E(ELEC)=-17188.341 | | E(HARM)=0.000 E(CDIH)=13.702 E(NCS )=0.000 E(NOE )=27.783 | | 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)=19.900 E(kin)=50.108 temperature=3.459 | | Etotal =52.658 grad(E)=0.371 E(BOND)=42.357 E(ANGL)=49.987 | | E(DIHE)=7.876 E(IMPR)=6.914 E(VDW )=55.191 E(ELEC)=67.336 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=6.396 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3130.021 E(kin)=7226.869 temperature=498.865 | | Etotal =-10356.890 grad(E)=36.006 E(BOND)=2711.411 E(ANGL)=2247.617 | | E(DIHE)=1448.531 E(IMPR)=205.545 E(VDW )=487.833 E(ELEC)=-17498.431 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=26.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=506.722 E(kin)=76.438 temperature=5.276 | | Etotal =476.774 grad(E)=0.678 E(BOND)=70.404 E(ANGL)=87.107 | | E(DIHE)=17.575 E(IMPR)=16.697 E(VDW )=262.283 E(ELEC)=600.281 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=6.552 | | 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 641511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2957.824 E(kin)=7215.352 temperature=498.070 | | Etotal =-10173.175 grad(E)=36.016 E(BOND)=2685.199 E(ANGL)=2246.570 | | E(DIHE)=1462.507 E(IMPR)=206.589 E(VDW )=427.543 E(ELEC)=-17244.226 | | E(HARM)=0.000 E(CDIH)=15.351 E(NCS )=0.000 E(NOE )=27.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2948.461 E(kin)=7248.122 temperature=500.332 | | Etotal =-10196.582 grad(E)=35.927 E(BOND)=2686.416 E(ANGL)=2254.733 | | E(DIHE)=1444.437 E(IMPR)=224.273 E(VDW )=434.677 E(ELEC)=-17277.391 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=23.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.876 E(kin)=44.000 temperature=3.037 | | Etotal =45.214 grad(E)=0.236 E(BOND)=60.221 E(ANGL)=28.850 | | E(DIHE)=7.842 E(IMPR)=9.776 E(VDW )=22.100 E(ELEC)=48.981 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=5.281 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3120.465 E(kin)=7227.988 temperature=498.942 | | Etotal =-10348.453 grad(E)=36.002 E(BOND)=2710.096 E(ANGL)=2247.991 | | E(DIHE)=1448.315 E(IMPR)=206.531 E(VDW )=485.035 E(ELEC)=-17486.797 | | E(HARM)=0.000 E(CDIH)=14.068 E(NCS )=0.000 E(NOE )=26.309 | | 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 950 steps ----------------------- | E(kin)+E(total)=494.898 E(kin)=75.231 temperature=5.193 | | Etotal =465.552 grad(E)=0.662 E(BOND)=70.128 E(ANGL)=85.057 | | E(DIHE)=17.225 E(IMPR)=16.930 E(VDW )=255.614 E(ELEC)=586.459 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2922.956 E(kin)=7302.792 temperature=504.106 | | Etotal =-10225.748 grad(E)=35.898 E(BOND)=2618.981 E(ANGL)=2234.934 | | E(DIHE)=1414.723 E(IMPR)=215.716 E(VDW )=488.445 E(ELEC)=-17237.934 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=24.434 | | 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)=-2924.240 E(kin)=7240.331 temperature=499.794 | | Etotal =-10164.571 grad(E)=36.079 E(BOND)=2690.477 E(ANGL)=2263.641 | | E(DIHE)=1445.007 E(IMPR)=221.822 E(VDW )=463.846 E(ELEC)=-17288.709 | | E(HARM)=0.000 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=23.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.478 E(kin)=36.112 temperature=2.493 | | Etotal =38.736 grad(E)=0.240 E(BOND)=42.343 E(ANGL)=29.507 | | E(DIHE)=13.419 E(IMPR)=13.661 E(VDW )=26.415 E(ELEC)=37.997 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=3.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3110.654 E(kin)=7228.605 temperature=498.985 | | Etotal =-10339.259 grad(E)=36.005 E(BOND)=2709.115 E(ANGL)=2248.774 | | E(DIHE)=1448.150 E(IMPR)=207.295 E(VDW )=483.975 E(ELEC)=-17476.893 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=26.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=484.279 E(kin)=73.818 temperature=5.096 | | Etotal =455.613 grad(E)=0.648 E(BOND)=69.137 E(ANGL)=83.235 | | E(DIHE)=17.070 E(IMPR)=17.109 E(VDW )=249.254 E(ELEC)=573.301 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=6.434 | | 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 644044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2958.760 E(kin)=7277.525 temperature=502.362 | | Etotal =-10236.285 grad(E)=36.320 E(BOND)=2633.435 E(ANGL)=2266.641 | | E(DIHE)=1422.082 E(IMPR)=205.537 E(VDW )=369.911 E(ELEC)=-17171.184 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=25.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2959.303 E(kin)=7248.862 temperature=500.383 | | Etotal =-10208.165 grad(E)=36.086 E(BOND)=2690.972 E(ANGL)=2260.148 | | E(DIHE)=1422.465 E(IMPR)=219.600 E(VDW )=426.698 E(ELEC)=-17269.008 | | E(HARM)=0.000 E(CDIH)=17.201 E(NCS )=0.000 E(NOE )=23.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.423 E(kin)=45.976 temperature=3.174 | | Etotal =47.931 grad(E)=0.364 E(BOND)=53.528 E(ANGL)=39.535 | | E(DIHE)=10.083 E(IMPR)=9.372 E(VDW )=39.740 E(ELEC)=61.743 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=3.807 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3103.447 E(kin)=7229.569 temperature=499.051 | | Etotal =-10333.016 grad(E)=36.009 E(BOND)=2708.251 E(ANGL)=2249.315 | | E(DIHE)=1446.927 E(IMPR)=207.881 E(VDW )=481.248 E(ELEC)=-17466.993 | | E(HARM)=0.000 E(CDIH)=14.282 E(NCS )=0.000 E(NOE )=26.073 | | 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 1050 steps ----------------------- | E(kin)+E(total)=473.723 E(kin)=72.862 temperature=5.030 | | Etotal =445.631 grad(E)=0.638 E(BOND)=68.584 E(ANGL)=81.722 | | E(DIHE)=17.671 E(IMPR)=17.025 E(VDW )=243.707 E(ELEC)=561.395 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=6.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2853.744 E(kin)=7191.180 temperature=496.401 | | Etotal =-10044.924 grad(E)=36.752 E(BOND)=2650.021 E(ANGL)=2315.040 | | E(DIHE)=1482.755 E(IMPR)=227.648 E(VDW )=360.337 E(ELEC)=-17125.774 | | E(HARM)=0.000 E(CDIH)=25.429 E(NCS )=0.000 E(NOE )=19.620 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2937.650 E(kin)=7229.375 temperature=499.038 | | Etotal =-10167.025 grad(E)=36.113 E(BOND)=2685.056 E(ANGL)=2248.113 | | E(DIHE)=1453.926 E(IMPR)=218.899 E(VDW )=403.234 E(ELEC)=-17211.868 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=18.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.413 E(kin)=51.144 temperature=3.530 | | Etotal =80.861 grad(E)=0.429 E(BOND)=67.540 E(ANGL)=49.331 | | E(DIHE)=16.518 E(IMPR)=7.121 E(VDW )=22.270 E(ELEC)=55.244 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=6.384 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3095.911 E(kin)=7229.560 temperature=499.051 | | Etotal =-10325.471 grad(E)=36.014 E(BOND)=2707.196 E(ANGL)=2249.261 | | E(DIHE)=1447.245 E(IMPR)=208.382 E(VDW )=477.702 E(ELEC)=-17455.397 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=25.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=464.274 E(kin)=72.017 temperature=4.971 | | Etotal =437.096 grad(E)=0.630 E(BOND)=68.707 E(ANGL)=80.533 | | E(DIHE)=17.681 E(IMPR)=16.859 E(VDW )=238.705 E(ELEC)=551.182 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=6.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2924.720 E(kin)=7288.314 temperature=503.106 | | Etotal =-10213.034 grad(E)=36.116 E(BOND)=2642.788 E(ANGL)=2272.991 | | E(DIHE)=1441.694 E(IMPR)=214.011 E(VDW )=421.529 E(ELEC)=-17251.938 | | E(HARM)=0.000 E(CDIH)=20.227 E(NCS )=0.000 E(NOE )=25.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2861.809 E(kin)=7253.883 temperature=500.730 | | Etotal =-10115.692 grad(E)=36.202 E(BOND)=2704.103 E(ANGL)=2241.805 | | E(DIHE)=1459.023 E(IMPR)=216.293 E(VDW )=482.120 E(ELEC)=-17263.318 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=26.232 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.792 E(kin)=48.521 temperature=3.349 | | Etotal =65.407 grad(E)=0.371 E(BOND)=60.819 E(ANGL)=41.898 | | E(DIHE)=13.914 E(IMPR)=5.578 E(VDW )=48.636 E(ELEC)=56.645 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=6.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3085.732 E(kin)=7230.618 temperature=499.124 | | Etotal =-10316.350 grad(E)=36.022 E(BOND)=2707.062 E(ANGL)=2248.937 | | E(DIHE)=1447.757 E(IMPR)=208.726 E(VDW )=477.894 E(ELEC)=-17447.046 | | E(HARM)=0.000 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=25.760 | | 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 1150 steps ----------------------- | E(kin)+E(total)=456.632 E(kin)=71.330 temperature=4.924 | | Etotal =429.840 grad(E)=0.622 E(BOND)=68.385 E(ANGL)=79.260 | | E(DIHE)=17.697 E(IMPR)=16.608 E(VDW )=233.680 E(ELEC)=540.617 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=6.537 | | 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 645499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2906.812 E(kin)=7187.693 temperature=496.161 | | Etotal =-10094.505 grad(E)=35.967 E(BOND)=2667.307 E(ANGL)=2248.207 | | E(DIHE)=1440.894 E(IMPR)=217.034 E(VDW )=420.990 E(ELEC)=-17129.970 | | E(HARM)=0.000 E(CDIH)=22.647 E(NCS )=0.000 E(NOE )=18.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2932.015 E(kin)=7237.078 temperature=499.570 | | Etotal =-10169.092 grad(E)=36.131 E(BOND)=2688.792 E(ANGL)=2243.996 | | E(DIHE)=1437.575 E(IMPR)=211.934 E(VDW )=410.843 E(ELEC)=-17200.899 | | E(HARM)=0.000 E(CDIH)=17.202 E(NCS )=0.000 E(NOE )=21.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.191 E(kin)=46.906 temperature=3.238 | | Etotal =52.685 grad(E)=0.270 E(BOND)=53.780 E(ANGL)=30.621 | | E(DIHE)=9.264 E(IMPR)=7.209 E(VDW )=31.981 E(ELEC)=82.405 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3079.327 E(kin)=7230.887 temperature=499.142 | | Etotal =-10310.215 grad(E)=36.027 E(BOND)=2706.301 E(ANGL)=2248.731 | | E(DIHE)=1447.333 E(IMPR)=208.860 E(VDW )=475.100 E(ELEC)=-17436.789 | | E(HARM)=0.000 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=25.581 | | 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 1200 steps ----------------------- | E(kin)+E(total)=448.099 E(kin)=70.493 temperature=4.866 | | Etotal =421.954 grad(E)=0.612 E(BOND)=67.938 E(ANGL)=77.849 | | E(DIHE)=17.546 E(IMPR)=16.338 E(VDW )=229.245 E(ELEC)=531.781 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=6.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3009.721 E(kin)=7294.323 temperature=503.521 | | Etotal =-10304.044 grad(E)=36.107 E(BOND)=2676.583 E(ANGL)=2252.839 | | E(DIHE)=1409.331 E(IMPR)=198.748 E(VDW )=397.841 E(ELEC)=-17267.539 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=18.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2921.260 E(kin)=7260.676 temperature=501.199 | | Etotal =-10181.936 grad(E)=36.073 E(BOND)=2698.372 E(ANGL)=2256.939 | | E(DIHE)=1432.086 E(IMPR)=212.337 E(VDW )=466.658 E(ELEC)=-17289.973 | | E(HARM)=0.000 E(CDIH)=15.882 E(NCS )=0.000 E(NOE )=25.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.459 E(kin)=53.076 temperature=3.664 | | Etotal =70.793 grad(E)=0.172 E(BOND)=64.988 E(ANGL)=34.760 | | E(DIHE)=6.957 E(IMPR)=6.993 E(VDW )=40.912 E(ELEC)=62.704 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=4.761 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3073.005 E(kin)=7232.079 temperature=499.225 | | Etotal =-10305.083 grad(E)=36.029 E(BOND)=2705.983 E(ANGL)=2249.059 | | E(DIHE)=1446.723 E(IMPR)=208.999 E(VDW )=474.763 E(ELEC)=-17430.917 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=25.589 | | 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 1250 steps ----------------------- | E(kin)+E(total)=440.212 E(kin)=70.123 temperature=4.841 | | Etotal =414.435 grad(E)=0.601 E(BOND)=67.840 E(ANGL)=76.609 | | E(DIHE)=17.505 E(IMPR)=16.083 E(VDW )=224.768 E(ELEC)=521.981 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=6.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2903.411 E(kin)=7234.667 temperature=499.403 | | Etotal =-10138.077 grad(E)=36.069 E(BOND)=2659.260 E(ANGL)=2227.640 | | E(DIHE)=1415.067 E(IMPR)=222.774 E(VDW )=399.998 E(ELEC)=-17110.828 | | E(HARM)=0.000 E(CDIH)=21.995 E(NCS )=0.000 E(NOE )=26.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2976.162 E(kin)=7227.563 temperature=498.913 | | Etotal =-10203.725 grad(E)=35.964 E(BOND)=2674.918 E(ANGL)=2221.156 | | E(DIHE)=1417.570 E(IMPR)=210.688 E(VDW )=381.217 E(ELEC)=-17144.300 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=18.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.376 E(kin)=42.469 temperature=2.932 | | Etotal =57.642 grad(E)=0.145 E(BOND)=55.283 E(ANGL)=35.376 | | E(DIHE)=6.625 E(IMPR)=10.753 E(VDW )=25.673 E(ELEC)=64.971 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=6.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3069.280 E(kin)=7231.905 temperature=499.213 | | Etotal =-10301.185 grad(E)=36.026 E(BOND)=2704.789 E(ANGL)=2247.986 | | E(DIHE)=1445.602 E(IMPR)=209.064 E(VDW )=471.165 E(ELEC)=-17419.893 | | E(HARM)=0.000 E(CDIH)=14.773 E(NCS )=0.000 E(NOE )=25.330 | | 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 1300 steps ----------------------- | E(kin)+E(total)=432.133 E(kin)=69.270 temperature=4.782 | | Etotal =407.011 grad(E)=0.590 E(BOND)=67.665 E(ANGL)=75.632 | | E(DIHE)=18.104 E(IMPR)=15.914 E(VDW )=221.194 E(ELEC)=514.962 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=6.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2926.267 E(kin)=7189.562 temperature=496.290 | | Etotal =-10115.830 grad(E)=36.016 E(BOND)=2682.438 E(ANGL)=2181.646 | | E(DIHE)=1433.447 E(IMPR)=223.485 E(VDW )=455.670 E(ELEC)=-17127.792 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=20.888 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2904.256 E(kin)=7245.560 temperature=500.155 | | Etotal =-10149.816 grad(E)=36.001 E(BOND)=2680.962 E(ANGL)=2232.463 | | E(DIHE)=1424.897 E(IMPR)=211.916 E(VDW )=459.773 E(ELEC)=-17198.653 | | E(HARM)=0.000 E(CDIH)=16.322 E(NCS )=0.000 E(NOE )=22.503 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.560 E(kin)=50.596 temperature=3.493 | | Etotal =52.351 grad(E)=0.196 E(BOND)=61.554 E(ANGL)=40.561 | | E(DIHE)=8.227 E(IMPR)=6.949 E(VDW )=44.701 E(ELEC)=50.166 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=4.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3063.168 E(kin)=7232.411 temperature=499.248 | | Etotal =-10295.579 grad(E)=36.025 E(BOND)=2703.906 E(ANGL)=2247.411 | | E(DIHE)=1444.835 E(IMPR)=209.169 E(VDW )=470.743 E(ELEC)=-17411.699 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=25.226 | | 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 1350 steps ----------------------- | E(kin)+E(total)=425.228 E(kin)=68.717 temperature=4.743 | | Etotal =400.551 grad(E)=0.580 E(BOND)=67.598 E(ANGL)=74.685 | | E(DIHE)=18.259 E(IMPR)=15.683 E(VDW )=217.240 E(ELEC)=507.152 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=6.591 | | 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 640821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2918.620 E(kin)=7338.703 temperature=506.585 | | Etotal =-10257.323 grad(E)=35.549 E(BOND)=2582.434 E(ANGL)=2187.370 | | E(DIHE)=1453.747 E(IMPR)=209.678 E(VDW )=261.877 E(ELEC)=-16993.170 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=27.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2862.719 E(kin)=7245.322 temperature=500.139 | | Etotal =-10108.041 grad(E)=35.984 E(BOND)=2664.018 E(ANGL)=2217.318 | | E(DIHE)=1445.953 E(IMPR)=215.720 E(VDW )=337.310 E(ELEC)=-17024.337 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=21.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.438 E(kin)=41.008 temperature=2.831 | | Etotal =52.359 grad(E)=0.146 E(BOND)=50.999 E(ANGL)=32.944 | | E(DIHE)=8.066 E(IMPR)=5.600 E(VDW )=57.366 E(ELEC)=46.197 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3056.009 E(kin)=7232.872 temperature=499.279 | | Etotal =-10288.881 grad(E)=36.024 E(BOND)=2702.482 E(ANGL)=2246.336 | | E(DIHE)=1444.875 E(IMPR)=209.403 E(VDW )=465.977 E(ELEC)=-17397.865 | | E(HARM)=0.000 E(CDIH)=14.810 E(NCS )=0.000 E(NOE )=25.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=419.269 E(kin)=67.965 temperature=4.692 | | Etotal =394.994 grad(E)=0.570 E(BOND)=67.483 E(ANGL)=73.815 | | E(DIHE)=17.996 E(IMPR)=15.485 E(VDW )=215.031 E(ELEC)=503.250 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=6.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2835.185 E(kin)=7241.517 temperature=499.876 | | Etotal =-10076.702 grad(E)=36.223 E(BOND)=2699.238 E(ANGL)=2170.659 | | E(DIHE)=1428.591 E(IMPR)=226.322 E(VDW )=392.221 E(ELEC)=-17041.069 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=33.849 | | 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)=-2833.516 E(kin)=7232.604 temperature=499.261 | | Etotal =-10066.121 grad(E)=36.039 E(BOND)=2661.769 E(ANGL)=2238.408 | | E(DIHE)=1453.386 E(IMPR)=222.165 E(VDW )=335.393 E(ELEC)=-17022.319 | | E(HARM)=0.000 E(CDIH)=16.307 E(NCS )=0.000 E(NOE )=28.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.239 E(kin)=51.230 temperature=3.536 | | Etotal =71.379 grad(E)=0.192 E(BOND)=62.884 E(ANGL)=54.217 | | E(DIHE)=12.165 E(IMPR)=7.541 E(VDW )=66.514 E(ELEC)=39.721 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3048.337 E(kin)=7232.863 temperature=499.279 | | Etotal =-10281.200 grad(E)=36.024 E(BOND)=2701.078 E(ANGL)=2246.063 | | E(DIHE)=1445.168 E(IMPR)=209.843 E(VDW )=461.474 E(ELEC)=-17384.915 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=25.227 | | 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 1450 steps ----------------------- | E(kin)+E(total)=414.150 E(kin)=67.457 temperature=4.656 | | Etotal =390.471 grad(E)=0.562 E(BOND)=67.739 E(ANGL)=73.240 | | E(DIHE)=17.894 E(IMPR)=15.456 E(VDW )=212.989 E(ELEC)=499.277 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=6.525 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2881.064 E(kin)=7219.666 temperature=498.368 | | Etotal =-10100.730 grad(E)=35.750 E(BOND)=2702.661 E(ANGL)=2231.526 | | E(DIHE)=1430.986 E(IMPR)=239.852 E(VDW )=379.678 E(ELEC)=-17110.785 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=20.370 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2869.701 E(kin)=7247.390 temperature=500.282 | | Etotal =-10117.091 grad(E)=35.938 E(BOND)=2659.542 E(ANGL)=2214.619 | | E(DIHE)=1433.080 E(IMPR)=221.207 E(VDW )=408.456 E(ELEC)=-17095.644 | | E(HARM)=0.000 E(CDIH)=15.921 E(NCS )=0.000 E(NOE )=25.727 | | 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)=20.053 E(kin)=35.066 temperature=2.421 | | Etotal =37.004 grad(E)=0.177 E(BOND)=49.877 E(ANGL)=40.102 | | E(DIHE)=7.451 E(IMPR)=9.513 E(VDW )=17.292 E(ELEC)=47.350 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=4.798 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3042.382 E(kin)=7233.347 temperature=499.312 | | Etotal =-10275.729 grad(E)=36.021 E(BOND)=2699.693 E(ANGL)=2245.015 | | E(DIHE)=1444.765 E(IMPR)=210.222 E(VDW )=459.707 E(ELEC)=-17375.272 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=25.244 | | 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 1500 steps ----------------------- | E(kin)+E(total)=408.466 E(kin)=66.682 temperature=4.603 | | Etotal =385.096 grad(E)=0.553 E(BOND)=67.632 E(ANGL)=72.600 | | E(DIHE)=17.779 E(IMPR)=15.431 E(VDW )=209.649 E(ELEC)=493.699 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=6.476 | | 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 638329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2976.408 E(kin)=7226.580 temperature=498.845 | | Etotal =-10202.988 grad(E)=35.768 E(BOND)=2722.411 E(ANGL)=2206.832 | | E(DIHE)=1427.653 E(IMPR)=218.031 E(VDW )=426.231 E(ELEC)=-17231.258 | | E(HARM)=0.000 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=16.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2854.309 E(kin)=7255.753 temperature=500.859 | | Etotal =-10110.062 grad(E)=35.952 E(BOND)=2662.739 E(ANGL)=2224.473 | | E(DIHE)=1445.501 E(IMPR)=229.786 E(VDW )=394.317 E(ELEC)=-17101.915 | | E(HARM)=0.000 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=22.395 | | 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)=47.161 E(kin)=51.250 temperature=3.538 | | Etotal =77.402 grad(E)=0.229 E(BOND)=42.660 E(ANGL)=33.381 | | E(DIHE)=9.303 E(IMPR)=10.603 E(VDW )=23.367 E(ELEC)=53.789 | | E(HARM)=0.000 E(CDIH)=3.580 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3036.316 E(kin)=7234.070 temperature=499.362 | | Etotal =-10270.385 grad(E)=36.019 E(BOND)=2698.501 E(ANGL)=2244.352 | | E(DIHE)=1444.789 E(IMPR)=210.853 E(VDW )=457.598 E(ELEC)=-17366.454 | | E(HARM)=0.000 E(CDIH)=14.824 E(NCS )=0.000 E(NOE )=25.152 | | 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 1550 steps ----------------------- | E(kin)+E(total)=403.284 E(kin)=66.359 temperature=4.581 | | Etotal =380.217 grad(E)=0.546 E(BOND)=67.289 E(ANGL)=71.763 | | E(DIHE)=17.570 E(IMPR)=15.684 E(VDW )=206.606 E(ELEC)=488.163 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=6.420 | | 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 637763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2918.345 E(kin)=7165.570 temperature=494.634 | | Etotal =-10083.915 grad(E)=36.096 E(BOND)=2740.720 E(ANGL)=2175.354 | | E(DIHE)=1461.732 E(IMPR)=215.921 E(VDW )=382.270 E(ELEC)=-17101.626 | | E(HARM)=0.000 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=28.027 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2913.216 E(kin)=7235.281 temperature=499.446 | | Etotal =-10148.497 grad(E)=35.854 E(BOND)=2647.741 E(ANGL)=2234.605 | | E(DIHE)=1446.200 E(IMPR)=225.343 E(VDW )=430.639 E(ELEC)=-17172.605 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=26.013 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.776 E(kin)=49.743 temperature=3.434 | | Etotal =52.032 grad(E)=0.257 E(BOND)=46.240 E(ANGL)=46.968 | | E(DIHE)=20.152 E(IMPR)=8.184 E(VDW )=22.236 E(ELEC)=42.769 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=5.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3032.469 E(kin)=7234.108 temperature=499.365 | | Etotal =-10266.576 grad(E)=36.014 E(BOND)=2696.915 E(ANGL)=2244.047 | | E(DIHE)=1444.833 E(IMPR)=211.306 E(VDW )=456.755 E(ELEC)=-17360.397 | | E(HARM)=0.000 E(CDIH)=14.784 E(NCS )=0.000 E(NOE )=25.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=397.553 E(kin)=65.903 temperature=4.549 | | Etotal =374.943 grad(E)=0.540 E(BOND)=67.314 E(ANGL)=71.139 | | E(DIHE)=17.658 E(IMPR)=15.709 E(VDW )=203.444 E(ELEC)=481.716 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2778.934 E(kin)=7243.487 temperature=500.012 | | Etotal =-10022.421 grad(E)=36.112 E(BOND)=2655.805 E(ANGL)=2278.472 | | E(DIHE)=1425.842 E(IMPR)=221.744 E(VDW )=376.420 E(ELEC)=-17019.569 | | E(HARM)=0.000 E(CDIH)=13.539 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)=-2784.992 E(kin)=7227.526 temperature=498.910 | | Etotal =-10012.518 grad(E)=36.002 E(BOND)=2665.114 E(ANGL)=2218.912 | | E(DIHE)=1464.773 E(IMPR)=228.352 E(VDW )=375.440 E(ELEC)=-17004.984 | | E(HARM)=0.000 E(CDIH)=12.599 E(NCS )=0.000 E(NOE )=27.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.677 E(kin)=58.057 temperature=4.008 | | Etotal =74.680 grad(E)=0.245 E(BOND)=38.538 E(ANGL)=33.340 | | E(DIHE)=14.964 E(IMPR)=7.206 E(VDW )=16.267 E(ELEC)=50.596 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=4.611 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3024.969 E(kin)=7233.908 temperature=499.351 | | Etotal =-10258.877 grad(E)=36.014 E(BOND)=2695.951 E(ANGL)=2243.286 | | E(DIHE)=1445.437 E(IMPR)=211.823 E(VDW )=454.291 E(ELEC)=-17349.627 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=25.243 | | 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 1650 steps ----------------------- | E(kin)+E(total)=393.961 E(kin)=65.689 temperature=4.534 | | Etotal =372.005 grad(E)=0.534 E(BOND)=66.848 E(ANGL)=70.425 | | E(DIHE)=17.912 E(IMPR)=15.792 E(VDW )=200.842 E(ELEC)=478.339 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=6.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2810.533 E(kin)=7182.021 temperature=495.769 | | Etotal =-9992.554 grad(E)=36.578 E(BOND)=2701.151 E(ANGL)=2319.954 | | E(DIHE)=1446.618 E(IMPR)=204.482 E(VDW )=378.922 E(ELEC)=-17077.429 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=18.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.688 E(kin)=7247.522 temperature=500.291 | | Etotal =-10061.210 grad(E)=36.024 E(BOND)=2662.489 E(ANGL)=2237.027 | | E(DIHE)=1430.593 E(IMPR)=209.646 E(VDW )=390.181 E(ELEC)=-17023.064 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=18.244 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.244 E(kin)=55.709 temperature=3.846 | | Etotal =59.749 grad(E)=0.487 E(BOND)=39.466 E(ANGL)=46.761 | | E(DIHE)=7.956 E(IMPR)=7.977 E(VDW )=27.046 E(ELEC)=56.355 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=3.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3018.755 E(kin)=7234.308 temperature=499.379 | | Etotal =-10253.064 grad(E)=36.014 E(BOND)=2694.967 E(ANGL)=2243.102 | | E(DIHE)=1445.001 E(IMPR)=211.759 E(VDW )=452.406 E(ELEC)=-17340.022 | | E(HARM)=0.000 E(CDIH)=14.688 E(NCS )=0.000 E(NOE )=25.037 | | 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 1700 steps ----------------------- | E(kin)+E(total)=389.780 E(kin)=65.458 temperature=4.518 | | Etotal =368.155 grad(E)=0.532 E(BOND)=66.445 E(ANGL)=69.852 | | E(DIHE)=17.876 E(IMPR)=15.623 E(VDW )=198.217 E(ELEC)=474.569 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2768.334 E(kin)=7137.349 temperature=492.685 | | Etotal =-9905.683 grad(E)=36.828 E(BOND)=2700.125 E(ANGL)=2319.077 | | E(DIHE)=1441.639 E(IMPR)=210.929 E(VDW )=421.720 E(ELEC)=-17031.981 | | E(HARM)=0.000 E(CDIH)=13.260 E(NCS )=0.000 E(NOE )=19.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2787.961 E(kin)=7238.083 temperature=499.639 | | Etotal =-10026.044 grad(E)=36.027 E(BOND)=2656.691 E(ANGL)=2241.540 | | E(DIHE)=1443.357 E(IMPR)=223.679 E(VDW )=376.697 E(ELEC)=-17003.953 | | E(HARM)=0.000 E(CDIH)=13.915 E(NCS )=0.000 E(NOE )=22.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.835 E(kin)=60.591 temperature=4.183 | | Etotal =66.436 grad(E)=0.518 E(BOND)=39.628 E(ANGL)=55.577 | | E(DIHE)=7.434 E(IMPR)=7.898 E(VDW )=27.860 E(ELEC)=35.625 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=2.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3012.161 E(kin)=7234.416 temperature=499.386 | | Etotal =-10246.577 grad(E)=36.014 E(BOND)=2693.873 E(ANGL)=2243.057 | | E(DIHE)=1444.954 E(IMPR)=212.099 E(VDW )=450.242 E(ELEC)=-17330.420 | | E(HARM)=0.000 E(CDIH)=14.665 E(NCS )=0.000 E(NOE )=24.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=386.112 E(kin)=65.327 temperature=4.509 | | Etotal =364.996 grad(E)=0.532 E(BOND)=66.139 E(ANGL)=69.485 | | E(DIHE)=17.666 E(IMPR)=15.583 E(VDW )=195.828 E(ELEC)=471.118 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=6.347 | | 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 634976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2731.896 E(kin)=7217.270 temperature=498.202 | | Etotal =-9949.166 grad(E)=36.213 E(BOND)=2665.761 E(ANGL)=2210.332 | | E(DIHE)=1437.855 E(IMPR)=212.869 E(VDW )=416.344 E(ELEC)=-16933.712 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=27.593 | | 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)=-2768.427 E(kin)=7240.356 temperature=499.796 | | Etotal =-10008.783 grad(E)=35.986 E(BOND)=2661.620 E(ANGL)=2209.179 | | E(DIHE)=1438.033 E(IMPR)=207.631 E(VDW )=405.212 E(ELEC)=-16969.244 | | E(HARM)=0.000 E(CDIH)=14.412 E(NCS )=0.000 E(NOE )=24.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.899 E(kin)=62.275 temperature=4.299 | | Etotal =70.753 grad(E)=0.595 E(BOND)=34.212 E(ANGL)=53.468 | | E(DIHE)=7.617 E(IMPR)=5.811 E(VDW )=19.713 E(ELEC)=45.471 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=3.452 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3005.391 E(kin)=7234.581 temperature=499.397 | | Etotal =-10239.972 grad(E)=36.013 E(BOND)=2692.978 E(ANGL)=2242.116 | | E(DIHE)=1444.762 E(IMPR)=211.975 E(VDW )=448.992 E(ELEC)=-17320.387 | | E(HARM)=0.000 E(CDIH)=14.658 E(NCS )=0.000 E(NOE )=24.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=382.833 E(kin)=65.251 temperature=4.504 | | Etotal =362.198 grad(E)=0.534 E(BOND)=65.677 E(ANGL)=69.314 | | E(DIHE)=17.502 E(IMPR)=15.413 E(VDW )=193.259 E(ELEC)=468.367 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=6.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2708.007 E(kin)=7264.182 temperature=501.441 | | Etotal =-9972.188 grad(E)=35.915 E(BOND)=2605.098 E(ANGL)=2278.221 | | E(DIHE)=1430.127 E(IMPR)=211.976 E(VDW )=336.411 E(ELEC)=-16871.826 | | E(HARM)=0.000 E(CDIH)=15.383 E(NCS )=0.000 E(NOE )=22.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2697.430 E(kin)=7240.399 temperature=499.799 | | Etotal =-9937.829 grad(E)=36.065 E(BOND)=2652.592 E(ANGL)=2230.058 | | E(DIHE)=1443.189 E(IMPR)=219.447 E(VDW )=373.172 E(ELEC)=-16898.293 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=25.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.821 E(kin)=54.442 temperature=3.758 | | Etotal =57.340 grad(E)=0.448 E(BOND)=35.506 E(ANGL)=46.438 | | E(DIHE)=5.044 E(IMPR)=7.339 E(VDW )=34.101 E(ELEC)=41.072 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=5.082 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2997.067 E(kin)=7234.739 temperature=499.408 | | Etotal =-10231.806 grad(E)=36.015 E(BOND)=2691.886 E(ANGL)=2241.790 | | E(DIHE)=1444.719 E(IMPR)=212.177 E(VDW )=446.942 E(ELEC)=-17308.979 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=24.937 | | 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 1850 steps ----------------------- | E(kin)+E(total)=380.927 E(kin)=64.989 temperature=4.486 | | Etotal =360.737 grad(E)=0.532 E(BOND)=65.374 E(ANGL)=68.824 | | E(DIHE)=17.285 E(IMPR)=15.299 E(VDW )=191.108 E(ELEC)=467.086 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=6.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2760.057 E(kin)=7239.939 temperature=499.767 | | Etotal =-9999.996 grad(E)=35.840 E(BOND)=2620.873 E(ANGL)=2280.330 | | E(DIHE)=1418.114 E(IMPR)=219.893 E(VDW )=301.561 E(ELEC)=-16886.673 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=28.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.495 E(kin)=7249.317 temperature=500.415 | | Etotal =-9998.813 grad(E)=35.965 E(BOND)=2658.854 E(ANGL)=2231.219 | | E(DIHE)=1429.817 E(IMPR)=215.540 E(VDW )=363.221 E(ELEC)=-16938.296 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=25.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.844 E(kin)=34.475 temperature=2.380 | | Etotal =41.432 grad(E)=0.196 E(BOND)=36.636 E(ANGL)=44.433 | | E(DIHE)=8.697 E(IMPR)=5.602 E(VDW )=25.474 E(ELEC)=43.104 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=3.013 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2990.552 E(kin)=7235.122 temperature=499.435 | | Etotal =-10225.675 grad(E)=36.014 E(BOND)=2691.017 E(ANGL)=2241.512 | | E(DIHE)=1444.327 E(IMPR)=212.265 E(VDW )=444.739 E(ELEC)=-17299.224 | | E(HARM)=0.000 E(CDIH)=14.726 E(NCS )=0.000 E(NOE )=24.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=377.996 E(kin)=64.414 temperature=4.446 | | Etotal =357.971 grad(E)=0.526 E(BOND)=64.997 E(ANGL)=68.314 | | E(DIHE)=17.280 E(IMPR)=15.133 E(VDW )=189.097 E(ELEC)=464.755 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=6.195 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2728.772 E(kin)=7205.318 temperature=497.377 | | Etotal =-9934.090 grad(E)=36.241 E(BOND)=2637.662 E(ANGL)=2215.662 | | E(DIHE)=1422.757 E(IMPR)=220.561 E(VDW )=471.164 E(ELEC)=-16956.243 | | E(HARM)=0.000 E(CDIH)=17.609 E(NCS )=0.000 E(NOE )=36.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2697.211 E(kin)=7239.878 temperature=499.763 | | Etotal =-9937.089 grad(E)=36.008 E(BOND)=2644.395 E(ANGL)=2257.960 | | E(DIHE)=1420.857 E(IMPR)=221.319 E(VDW )=361.449 E(ELEC)=-16881.929 | | E(HARM)=0.000 E(CDIH)=14.337 E(NCS )=0.000 E(NOE )=24.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.481 E(kin)=52.724 temperature=3.640 | | Etotal =58.873 grad(E)=0.248 E(BOND)=39.315 E(ANGL)=43.240 | | E(DIHE)=6.969 E(IMPR)=3.919 E(VDW )=43.320 E(ELEC)=50.347 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=4.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2983.031 E(kin)=7235.244 temperature=499.443 | | Etotal =-10218.275 grad(E)=36.013 E(BOND)=2689.821 E(ANGL)=2241.934 | | E(DIHE)=1443.725 E(IMPR)=212.498 E(VDW )=442.604 E(ELEC)=-17288.525 | | E(HARM)=0.000 E(CDIH)=14.716 E(NCS )=0.000 E(NOE )=24.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=376.039 E(kin)=64.146 temperature=4.428 | | Etotal =356.408 grad(E)=0.520 E(BOND)=64.886 E(ANGL)=67.837 | | E(DIHE)=17.491 E(IMPR)=15.019 E(VDW )=187.249 E(ELEC)=463.546 | | E(HARM)=0.000 E(CDIH)=4.723 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 | ------------------------------------------------------------------------------- NBONDS: found 634249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2625.087 E(kin)=7301.501 temperature=504.017 | | Etotal =-9926.588 grad(E)=35.954 E(BOND)=2619.103 E(ANGL)=2228.933 | | E(DIHE)=1437.720 E(IMPR)=224.447 E(VDW )=455.646 E(ELEC)=-16928.715 | | E(HARM)=0.000 E(CDIH)=11.369 E(NCS )=0.000 E(NOE )=24.910 | | 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)=-2663.754 E(kin)=7232.574 temperature=499.259 | | Etotal =-9896.328 grad(E)=36.021 E(BOND)=2660.470 E(ANGL)=2218.536 | | E(DIHE)=1443.131 E(IMPR)=231.440 E(VDW )=411.696 E(ELEC)=-16904.579 | | E(HARM)=0.000 E(CDIH)=15.903 E(NCS )=0.000 E(NOE )=27.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.312 E(kin)=49.332 temperature=3.405 | | Etotal =60.337 grad(E)=0.329 E(BOND)=49.802 E(ANGL)=44.017 | | E(DIHE)=8.678 E(IMPR)=5.521 E(VDW )=31.724 E(ELEC)=33.841 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2975.049 E(kin)=7235.177 temperature=499.439 | | Etotal =-10210.226 grad(E)=36.014 E(BOND)=2689.088 E(ANGL)=2241.349 | | E(DIHE)=1443.710 E(IMPR)=212.971 E(VDW )=441.831 E(ELEC)=-17278.926 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=25.005 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=374.699 E(kin)=63.818 temperature=4.405 | | Etotal =355.624 grad(E)=0.516 E(BOND)=64.715 E(ANGL)=67.444 | | E(DIHE)=17.326 E(IMPR)=15.148 E(VDW )=185.025 E(ELEC)=461.654 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=6.136 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.05693 0.08612 -0.04461 ang. mom. [amu A/ps] : 99480.20065 1855.64017-137054.85868 kin. ener. [Kcal/mol] : 3.67313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 633979 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)=-415.587 E(kin)=7177.523 temperature=495.459 | | Etotal =-7593.109 grad(E)=45.717 E(BOND)=3844.031 E(ANGL)=2289.225 | | E(DIHE)=2396.200 E(IMPR)=314.225 E(VDW )=455.646 E(ELEC)=-16928.715 | | E(HARM)=0.000 E(CDIH)=11.369 E(NCS )=0.000 E(NOE )=24.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1645.640 E(kin)=7151.093 temperature=493.634 | | Etotal =-8796.733 grad(E)=40.760 E(BOND)=2885.695 E(ANGL)=2234.780 | | E(DIHE)=2265.701 E(IMPR)=262.041 E(VDW )=347.530 E(ELEC)=-16844.108 | | E(HARM)=0.000 E(CDIH)=17.901 E(NCS )=0.000 E(NOE )=33.727 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1348.547 E(kin)=7386.043 temperature=509.853 | | Etotal =-8734.590 grad(E)=40.346 E(BOND)=2867.947 E(ANGL)=2176.940 | | E(DIHE)=2303.604 E(IMPR)=280.126 E(VDW )=380.658 E(ELEC)=-16787.394 | | E(HARM)=0.000 E(CDIH)=17.250 E(NCS )=0.000 E(NOE )=26.280 | | 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 50 steps ----------------------- | E(kin)+E(total)=281.589 E(kin)=225.080 temperature=15.537 | | Etotal =194.876 grad(E)=1.265 E(BOND)=139.808 E(ANGL)=71.753 | | E(DIHE)=35.492 E(IMPR)=17.355 E(VDW )=27.792 E(ELEC)=40.646 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1605.343 E(kin)=7199.172 temperature=496.953 | | Etotal =-8804.514 grad(E)=40.375 E(BOND)=2819.621 E(ANGL)=2158.936 | | E(DIHE)=2316.028 E(IMPR)=270.621 E(VDW )=428.696 E(ELEC)=-16843.402 | | E(HARM)=0.000 E(CDIH)=20.382 E(NCS )=0.000 E(NOE )=24.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1671.690 E(kin)=7239.466 temperature=499.735 | | Etotal =-8911.156 grad(E)=39.910 E(BOND)=2799.057 E(ANGL)=2131.251 | | E(DIHE)=2286.757 E(IMPR)=273.546 E(VDW )=388.083 E(ELEC)=-16837.990 | | E(HARM)=0.000 E(CDIH)=16.968 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 50 steps ----------------------- | E(kin)+E(total)=38.689 E(kin)=82.080 temperature=5.666 | | Etotal =87.413 grad(E)=0.352 E(BOND)=64.916 E(ANGL)=42.875 | | E(DIHE)=10.125 E(IMPR)=12.117 E(VDW )=21.559 E(ELEC)=26.715 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=1.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1510.118 E(kin)=7312.754 temperature=504.794 | | Etotal =-8822.873 grad(E)=40.128 E(BOND)=2833.502 E(ANGL)=2154.095 | | E(DIHE)=2295.180 E(IMPR)=276.836 E(VDW )=384.370 E(ELEC)=-16812.692 | | E(HARM)=0.000 E(CDIH)=17.109 E(NCS )=0.000 E(NOE )=28.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=257.876 E(kin)=184.581 temperature=12.742 | | Etotal =174.936 grad(E)=0.954 E(BOND)=114.309 E(ANGL)=63.366 | | E(DIHE)=27.424 E(IMPR)=15.324 E(VDW )=25.147 E(ELEC)=42.695 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1576.255 E(kin)=7338.644 temperature=506.581 | | Etotal =-8914.899 grad(E)=39.896 E(BOND)=2755.839 E(ANGL)=2161.156 | | E(DIHE)=2283.764 E(IMPR)=278.685 E(VDW )=400.478 E(ELEC)=-16844.981 | | E(HARM)=0.000 E(CDIH)=15.841 E(NCS )=0.000 E(NOE )=34.319 | | 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)=-1632.371 E(kin)=7243.167 temperature=499.990 | | Etotal =-8875.538 grad(E)=39.814 E(BOND)=2778.440 E(ANGL)=2160.658 | | E(DIHE)=2283.218 E(IMPR)=269.967 E(VDW )=414.294 E(ELEC)=-16826.225 | | E(HARM)=0.000 E(CDIH)=17.627 E(NCS )=0.000 E(NOE )=26.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.407 E(kin)=81.280 temperature=5.611 | | Etotal =98.958 grad(E)=0.368 E(BOND)=54.095 E(ANGL)=43.408 | | E(DIHE)=11.743 E(IMPR)=5.275 E(VDW )=12.019 E(ELEC)=53.320 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1550.869 E(kin)=7289.559 temperature=503.192 | | Etotal =-8840.428 grad(E)=40.023 E(BOND)=2815.148 E(ANGL)=2156.283 | | E(DIHE)=2291.193 E(IMPR)=274.546 E(VDW )=394.345 E(ELEC)=-16817.203 | | E(HARM)=0.000 E(CDIH)=17.281 E(NCS )=0.000 E(NOE )=27.979 | | 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 150 steps ----------------------- | E(kin)+E(total)=221.444 E(kin)=161.220 temperature=11.129 | | Etotal =155.828 grad(E)=0.821 E(BOND)=101.785 E(ANGL)=57.571 | | E(DIHE)=24.065 E(IMPR)=13.278 E(VDW )=25.859 E(ELEC)=46.943 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1686.675 E(kin)=7304.749 temperature=504.241 | | Etotal =-8991.424 grad(E)=39.220 E(BOND)=2732.438 E(ANGL)=2112.067 | | E(DIHE)=2278.697 E(IMPR)=262.251 E(VDW )=378.752 E(ELEC)=-16788.526 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=23.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.482 E(kin)=7254.819 temperature=500.794 | | Etotal =-8881.302 grad(E)=39.709 E(BOND)=2769.082 E(ANGL)=2152.160 | | E(DIHE)=2282.531 E(IMPR)=265.792 E(VDW )=410.554 E(ELEC)=-16808.858 | | E(HARM)=0.000 E(CDIH)=15.853 E(NCS )=0.000 E(NOE )=31.583 | | 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)=41.851 E(kin)=61.919 temperature=4.274 | | Etotal =74.241 grad(E)=0.294 E(BOND)=51.248 E(ANGL)=53.400 | | E(DIHE)=8.927 E(IMPR)=6.929 E(VDW )=22.524 E(ELEC)=27.310 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=5.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1569.773 E(kin)=7280.874 temperature=502.593 | | Etotal =-8850.646 grad(E)=39.945 E(BOND)=2803.632 E(ANGL)=2155.252 | | E(DIHE)=2289.027 E(IMPR)=272.358 E(VDW )=398.397 E(ELEC)=-16815.117 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=28.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.673 E(kin)=143.800 temperature=9.926 | | Etotal =141.078 grad(E)=0.739 E(BOND)=93.940 E(ANGL)=56.586 | | E(DIHE)=21.641 E(IMPR)=12.594 E(VDW )=26.031 E(ELEC)=43.038 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=4.791 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.02463 -0.05037 0.04675 ang. mom. [amu A/ps] : 169672.65932 -37777.21139 212133.86485 kin. ener. [Kcal/mol] : 1.54754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-1927.302 E(kin)=6960.749 temperature=480.495 | | Etotal =-8888.051 grad(E)=38.537 E(BOND)=2671.324 E(ANGL)=2171.653 | | E(DIHE)=2278.697 E(IMPR)=367.151 E(VDW )=378.752 E(ELEC)=-16788.526 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=23.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2338.369 E(kin)=6928.721 temperature=478.284 | | Etotal =-9267.090 grad(E)=36.622 E(BOND)=2435.402 E(ANGL)=1987.939 | | E(DIHE)=2277.852 E(IMPR)=318.216 E(VDW )=416.446 E(ELEC)=-16735.476 | | E(HARM)=0.000 E(CDIH)=13.618 E(NCS )=0.000 E(NOE )=18.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2270.027 E(kin)=6929.253 temperature=478.321 | | Etotal =-9199.280 grad(E)=36.616 E(BOND)=2442.297 E(ANGL)=2011.964 | | E(DIHE)=2281.647 E(IMPR)=338.925 E(VDW )=400.065 E(ELEC)=-16716.762 | | E(HARM)=0.000 E(CDIH)=14.100 E(NCS )=0.000 E(NOE )=28.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.377 E(kin)=93.874 temperature=6.480 | | Etotal =69.318 grad(E)=0.601 E(BOND)=52.914 E(ANGL)=42.381 | | E(DIHE)=7.486 E(IMPR)=16.522 E(VDW )=11.240 E(ELEC)=43.317 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=4.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2363.967 E(kin)=6964.409 temperature=480.748 | | Etotal =-9328.376 grad(E)=36.281 E(BOND)=2457.768 E(ANGL)=1966.271 | | E(DIHE)=2266.415 E(IMPR)=312.024 E(VDW )=321.219 E(ELEC)=-16697.593 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=35.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2370.744 E(kin)=6884.038 temperature=475.200 | | Etotal =-9254.782 grad(E)=36.508 E(BOND)=2431.128 E(ANGL)=1993.091 | | E(DIHE)=2266.933 E(IMPR)=342.845 E(VDW )=382.182 E(ELEC)=-16710.857 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=25.105 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.158 E(kin)=40.126 temperature=2.770 | | Etotal =45.047 grad(E)=0.336 E(BOND)=32.024 E(ANGL)=35.516 | | E(DIHE)=7.951 E(IMPR)=12.229 E(VDW )=31.969 E(ELEC)=45.534 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=6.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2320.385 E(kin)=6906.646 temperature=476.760 | | Etotal =-9227.031 grad(E)=36.562 E(BOND)=2436.712 E(ANGL)=2002.527 | | E(DIHE)=2274.290 E(IMPR)=340.885 E(VDW )=391.124 E(ELEC)=-16713.810 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=26.794 | | 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)=82.056 E(kin)=75.646 temperature=5.222 | | Etotal =64.709 grad(E)=0.490 E(BOND)=44.090 E(ANGL)=40.222 | | E(DIHE)=10.666 E(IMPR)=14.667 E(VDW )=25.576 E(ELEC)=44.537 | | E(HARM)=0.000 E(CDIH)=3.927 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 | ------------------------------------------------------------------------------- NBONDS: found 628023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2439.730 E(kin)=6894.769 temperature=475.940 | | Etotal =-9334.499 grad(E)=36.004 E(BOND)=2358.319 E(ANGL)=2007.841 | | E(DIHE)=2244.517 E(IMPR)=334.329 E(VDW )=310.677 E(ELEC)=-16627.958 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=23.663 | | 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)=-2441.327 E(kin)=6888.213 temperature=475.488 | | Etotal =-9329.540 grad(E)=36.468 E(BOND)=2419.342 E(ANGL)=1973.433 | | E(DIHE)=2263.735 E(IMPR)=314.103 E(VDW )=316.979 E(ELEC)=-16652.169 | | E(HARM)=0.000 E(CDIH)=12.802 E(NCS )=0.000 E(NOE )=22.236 | | 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)=32.329 E(kin)=46.747 temperature=3.227 | | Etotal =50.576 grad(E)=0.339 E(BOND)=34.630 E(ANGL)=40.821 | | E(DIHE)=8.271 E(IMPR)=7.326 E(VDW )=26.929 E(ELEC)=40.718 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=4.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2360.699 E(kin)=6900.502 temperature=476.336 | | Etotal =-9261.201 grad(E)=36.531 E(BOND)=2430.922 E(ANGL)=1992.829 | | E(DIHE)=2270.772 E(IMPR)=331.958 E(VDW )=366.409 E(ELEC)=-16693.263 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=25.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.931 E(kin)=67.962 temperature=4.691 | | Etotal =77.326 grad(E)=0.447 E(BOND)=41.985 E(ANGL)=42.686 | | E(DIHE)=11.109 E(IMPR)=17.908 E(VDW )=43.583 E(ELEC)=52.148 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=5.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2428.623 E(kin)=6887.611 temperature=475.446 | | Etotal =-9316.233 grad(E)=36.362 E(BOND)=2423.771 E(ANGL)=1992.613 | | E(DIHE)=2273.087 E(IMPR)=330.221 E(VDW )=353.062 E(ELEC)=-16743.402 | | E(HARM)=0.000 E(CDIH)=13.376 E(NCS )=0.000 E(NOE )=41.038 | | 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)=-2369.953 E(kin)=6880.380 temperature=474.947 | | Etotal =-9250.334 grad(E)=36.499 E(BOND)=2422.868 E(ANGL)=2047.197 | | E(DIHE)=2267.733 E(IMPR)=320.010 E(VDW )=316.288 E(ELEC)=-16667.769 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=28.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.531 E(kin)=47.368 temperature=3.270 | | Etotal =58.778 grad(E)=0.221 E(BOND)=34.364 E(ANGL)=24.682 | | E(DIHE)=10.772 E(IMPR)=9.654 E(VDW )=25.434 E(ELEC)=66.841 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=7.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2363.013 E(kin)=6895.471 temperature=475.989 | | Etotal =-9258.484 grad(E)=36.523 E(BOND)=2428.909 E(ANGL)=2006.421 | | E(DIHE)=2270.012 E(IMPR)=328.971 E(VDW )=353.879 E(ELEC)=-16686.889 | | E(HARM)=0.000 E(CDIH)=14.036 E(NCS )=0.000 E(NOE )=26.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=80.703 E(kin)=64.039 temperature=4.421 | | Etotal =73.282 grad(E)=0.403 E(BOND)=40.366 E(ANGL)=45.532 | | E(DIHE)=11.104 E(IMPR)=17.047 E(VDW )=45.358 E(ELEC)=57.257 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=6.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.06188 0.05519 -0.01740 ang. mom. [amu A/ps] : 7023.99483 106265.56914 -27163.94904 kin. ener. [Kcal/mol] : 2.08460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-2592.655 E(kin)=6581.205 temperature=454.295 | | Etotal =-9173.860 grad(E)=35.888 E(BOND)=2376.723 E(ANGL)=2049.946 | | E(DIHE)=2273.087 E(IMPR)=462.310 E(VDW )=353.062 E(ELEC)=-16743.402 | | E(HARM)=0.000 E(CDIH)=13.376 E(NCS )=0.000 E(NOE )=41.038 | | 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 627871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3039.863 E(kin)=6621.498 temperature=457.077 | | Etotal =-9661.361 grad(E)=34.266 E(BOND)=2125.059 E(ANGL)=1939.829 | | E(DIHE)=2258.089 E(IMPR)=351.602 E(VDW )=291.420 E(ELEC)=-16658.405 | | E(HARM)=0.000 E(CDIH)=13.553 E(NCS )=0.000 E(NOE )=17.491 | | 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)=-2934.612 E(kin)=6573.126 temperature=453.738 | | Etotal =-9507.739 grad(E)=34.455 E(BOND)=2224.341 E(ANGL)=1924.582 | | E(DIHE)=2276.773 E(IMPR)=363.723 E(VDW )=373.019 E(ELEC)=-16710.629 | | E(HARM)=0.000 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=27.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.971 E(kin)=79.411 temperature=5.482 | | Etotal =77.623 grad(E)=0.429 E(BOND)=43.844 E(ANGL)=53.035 | | E(DIHE)=10.276 E(IMPR)=28.239 E(VDW )=33.804 E(ELEC)=26.167 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=6.807 | | 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 629178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3100.794 E(kin)=6499.658 temperature=448.666 | | Etotal =-9600.453 grad(E)=34.196 E(BOND)=2228.661 E(ANGL)=1888.523 | | E(DIHE)=2270.381 E(IMPR)=333.539 E(VDW )=315.211 E(ELEC)=-16676.997 | | E(HARM)=0.000 E(CDIH)=11.775 E(NCS )=0.000 E(NOE )=28.454 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3053.391 E(kin)=6523.573 temperature=450.317 | | Etotal =-9576.964 grad(E)=34.270 E(BOND)=2212.484 E(ANGL)=1873.849 | | E(DIHE)=2289.492 E(IMPR)=344.696 E(VDW )=325.029 E(ELEC)=-16659.891 | | E(HARM)=0.000 E(CDIH)=12.264 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.958 E(kin)=41.272 temperature=2.849 | | Etotal =47.183 grad(E)=0.186 E(BOND)=23.284 E(ANGL)=25.474 | | E(DIHE)=11.929 E(IMPR)=14.784 E(VDW )=22.177 E(ELEC)=27.998 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=5.220 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2994.002 E(kin)=6548.350 temperature=452.027 | | Etotal =-9542.351 grad(E)=34.362 E(BOND)=2218.412 E(ANGL)=1899.216 | | E(DIHE)=2283.133 E(IMPR)=354.210 E(VDW )=349.024 E(ELEC)=-16685.260 | | E(HARM)=0.000 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=26.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.002 E(kin)=67.960 temperature=4.691 | | Etotal =72.964 grad(E)=0.343 E(BOND)=35.600 E(ANGL)=48.727 | | E(DIHE)=12.822 E(IMPR)=24.464 E(VDW )=37.323 E(ELEC)=37.120 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=6.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3160.989 E(kin)=6571.716 temperature=453.640 | | Etotal =-9732.705 grad(E)=33.823 E(BOND)=2197.101 E(ANGL)=1854.028 | | E(DIHE)=2247.112 E(IMPR)=363.755 E(VDW )=379.691 E(ELEC)=-16803.201 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=21.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3093.484 E(kin)=6527.307 temperature=450.575 | | Etotal =-9620.792 grad(E)=34.175 E(BOND)=2204.858 E(ANGL)=1893.743 | | E(DIHE)=2267.710 E(IMPR)=351.568 E(VDW )=389.355 E(ELEC)=-16762.819 | | E(HARM)=0.000 E(CDIH)=13.275 E(NCS )=0.000 E(NOE )=21.519 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.602 E(kin)=32.798 temperature=2.264 | | Etotal =49.121 grad(E)=0.137 E(BOND)=37.185 E(ANGL)=31.088 | | E(DIHE)=10.790 E(IMPR)=10.766 E(VDW )=29.129 E(ELEC)=50.058 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3027.163 E(kin)=6541.335 temperature=451.543 | | Etotal =-9568.498 grad(E)=34.300 E(BOND)=2213.894 E(ANGL)=1897.391 | | E(DIHE)=2277.992 E(IMPR)=353.329 E(VDW )=362.467 E(ELEC)=-16711.113 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=24.782 | | 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 150 steps ----------------------- | E(kin)+E(total)=95.109 E(kin)=59.465 temperature=4.105 | | Etotal =75.636 grad(E)=0.304 E(BOND)=36.697 E(ANGL)=43.722 | | E(DIHE)=14.187 E(IMPR)=20.957 E(VDW )=39.661 E(ELEC)=55.593 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3096.127 E(kin)=6552.498 temperature=452.314 | | Etotal =-9648.626 grad(E)=34.207 E(BOND)=2216.613 E(ANGL)=1882.881 | | E(DIHE)=2260.576 E(IMPR)=347.868 E(VDW )=338.031 E(ELEC)=-16729.389 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=25.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3115.018 E(kin)=6511.467 temperature=449.481 | | Etotal =-9626.486 grad(E)=34.135 E(BOND)=2199.489 E(ANGL)=1877.933 | | E(DIHE)=2273.405 E(IMPR)=346.040 E(VDW )=327.168 E(ELEC)=-16689.291 | | E(HARM)=0.000 E(CDIH)=12.645 E(NCS )=0.000 E(NOE )=26.125 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.209 E(kin)=41.661 temperature=2.876 | | Etotal =43.834 grad(E)=0.233 E(BOND)=33.296 E(ANGL)=31.042 | | E(DIHE)=12.114 E(IMPR)=18.970 E(VDW )=35.967 E(ELEC)=51.497 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3049.126 E(kin)=6533.868 temperature=451.028 | | Etotal =-9582.995 grad(E)=34.259 E(BOND)=2210.293 E(ANGL)=1892.527 | | E(DIHE)=2276.845 E(IMPR)=351.507 E(VDW )=353.643 E(ELEC)=-16705.658 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=25.117 | | 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 200 steps ----------------------- | E(kin)+E(total)=91.818 E(kin)=57.037 temperature=3.937 | | Etotal =73.494 grad(E)=0.297 E(BOND)=36.415 E(ANGL)=41.781 | | E(DIHE)=13.841 E(IMPR)=20.720 E(VDW )=41.675 E(ELEC)=55.410 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=5.940 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.00000 0.05787 0.02422 ang. mom. [amu A/ps] : 143157.04923-243006.58531 -8286.92508 kin. ener. [Kcal/mol] : 1.14274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-3235.904 E(kin)=6259.487 temperature=432.087 | | Etotal =-9495.391 grad(E)=33.870 E(BOND)=2175.321 E(ANGL)=1938.260 | | E(DIHE)=2260.576 E(IMPR)=487.016 E(VDW )=338.031 E(ELEC)=-16729.389 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=25.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3779.802 E(kin)=6227.824 temperature=429.902 | | Etotal =-10007.626 grad(E)=32.782 E(BOND)=2036.870 E(ANGL)=1808.185 | | E(DIHE)=2256.022 E(IMPR)=380.785 E(VDW )=399.270 E(ELEC)=-16935.269 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=31.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3580.808 E(kin)=6223.519 temperature=429.605 | | Etotal =-9804.327 grad(E)=32.856 E(BOND)=2092.719 E(ANGL)=1797.920 | | E(DIHE)=2268.812 E(IMPR)=395.610 E(VDW )=353.487 E(ELEC)=-16751.993 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=27.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.875 E(kin)=60.676 temperature=4.188 | | Etotal =114.712 grad(E)=0.373 E(BOND)=34.162 E(ANGL)=45.599 | | E(DIHE)=10.217 E(IMPR)=24.390 E(VDW )=28.365 E(ELEC)=79.777 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=3.276 | | 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 633180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3856.599 E(kin)=6095.921 temperature=420.797 | | Etotal =-9952.520 grad(E)=32.872 E(BOND)=2134.841 E(ANGL)=1779.063 | | E(DIHE)=2273.819 E(IMPR)=373.538 E(VDW )=457.870 E(ELEC)=-17006.432 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=25.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3845.412 E(kin)=6163.214 temperature=425.442 | | Etotal =-10008.627 grad(E)=32.504 E(BOND)=2064.969 E(ANGL)=1736.216 | | E(DIHE)=2260.744 E(IMPR)=369.685 E(VDW )=429.977 E(ELEC)=-16909.035 | | E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=28.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.192 E(kin)=48.121 temperature=3.322 | | Etotal =49.727 grad(E)=0.420 E(BOND)=36.251 E(ANGL)=40.595 | | E(DIHE)=8.349 E(IMPR)=8.630 E(VDW )=33.640 E(ELEC)=40.348 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3713.110 E(kin)=6193.366 temperature=427.523 | | Etotal =-9906.477 grad(E)=32.680 E(BOND)=2078.844 E(ANGL)=1767.068 | | E(DIHE)=2264.778 E(IMPR)=382.648 E(VDW )=391.732 E(ELEC)=-16830.514 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=28.021 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.246 E(kin)=62.512 temperature=4.315 | | Etotal =135.094 grad(E)=0.434 E(BOND)=37.857 E(ANGL)=53.061 | | E(DIHE)=10.164 E(IMPR)=22.421 E(VDW )=49.303 E(ELEC)=100.805 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=4.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3946.216 E(kin)=6159.973 temperature=425.218 | | Etotal =-10106.189 grad(E)=32.220 E(BOND)=2067.008 E(ANGL)=1734.216 | | E(DIHE)=2247.608 E(IMPR)=364.363 E(VDW )=375.316 E(ELEC)=-16932.228 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=22.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3902.418 E(kin)=6168.234 temperature=425.788 | | Etotal =-10070.652 grad(E)=32.452 E(BOND)=2058.063 E(ANGL)=1737.051 | | E(DIHE)=2269.348 E(IMPR)=376.231 E(VDW )=402.030 E(ELEC)=-16949.072 | | E(HARM)=0.000 E(CDIH)=10.661 E(NCS )=0.000 E(NOE )=25.036 | | 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)=38.908 E(kin)=41.187 temperature=2.843 | | Etotal =55.677 grad(E)=0.350 E(BOND)=34.396 E(ANGL)=47.218 | | E(DIHE)=7.573 E(IMPR)=11.331 E(VDW )=38.743 E(ELEC)=47.795 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=4.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3776.213 E(kin)=6184.989 temperature=426.945 | | Etotal =-9961.202 grad(E)=32.604 E(BOND)=2071.917 E(ANGL)=1757.063 | | E(DIHE)=2266.301 E(IMPR)=380.509 E(VDW )=395.164 E(ELEC)=-16870.033 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=27.026 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.972 E(kin)=57.541 temperature=3.972 | | Etotal =138.528 grad(E)=0.422 E(BOND)=38.023 E(ANGL)=53.107 | | E(DIHE)=9.625 E(IMPR)=19.674 E(VDW )=46.308 E(ELEC)=103.245 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=4.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3969.823 E(kin)=6171.899 temperature=426.041 | | Etotal =-10141.723 grad(E)=32.051 E(BOND)=2132.233 E(ANGL)=1695.201 | | E(DIHE)=2259.338 E(IMPR)=343.459 E(VDW )=434.188 E(ELEC)=-17060.579 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=46.197 | | 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)=-3971.041 E(kin)=6159.687 temperature=425.198 | | Etotal =-10130.728 grad(E)=32.347 E(BOND)=2054.967 E(ANGL)=1746.709 | | E(DIHE)=2260.827 E(IMPR)=358.808 E(VDW )=431.159 E(ELEC)=-17024.044 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=29.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.024 E(kin)=40.030 temperature=2.763 | | Etotal =41.896 grad(E)=0.267 E(BOND)=35.282 E(ANGL)=32.068 | | E(DIHE)=5.865 E(IMPR)=8.676 E(VDW )=22.792 E(ELEC)=45.249 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=7.112 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3824.920 E(kin)=6178.663 temperature=426.508 | | Etotal =-10003.583 grad(E)=32.540 E(BOND)=2067.680 E(ANGL)=1754.474 | | E(DIHE)=2264.932 E(IMPR)=375.083 E(VDW )=404.163 E(ELEC)=-16908.536 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=27.691 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.992 E(kin)=54.808 temperature=3.783 | | Etotal =142.197 grad(E)=0.405 E(BOND)=38.071 E(ANGL)=48.913 | | E(DIHE)=9.148 E(IMPR)=19.936 E(VDW )=44.510 E(ELEC)=113.815 | | E(HARM)=0.000 E(CDIH)=3.613 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.08633 0.06098 -0.02998 ang. mom. [amu A/ps] : 69903.02369-119621.38476 48411.06695 kin. ener. [Kcal/mol] : 3.50493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-4141.960 E(kin)=5846.725 temperature=403.595 | | Etotal =-9988.685 grad(E)=31.817 E(BOND)=2094.848 E(ANGL)=1748.239 | | E(DIHE)=2259.338 E(IMPR)=480.843 E(VDW )=434.188 E(ELEC)=-17060.579 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=46.197 | | 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 633714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4482.614 E(kin)=5830.703 temperature=402.489 | | Etotal =-10313.317 grad(E)=30.900 E(BOND)=1943.468 E(ANGL)=1631.028 | | E(DIHE)=2255.072 E(IMPR)=379.578 E(VDW )=376.946 E(ELEC)=-16935.361 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=22.479 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4401.094 E(kin)=5834.879 temperature=402.777 | | Etotal =-10235.973 grad(E)=31.350 E(BOND)=1977.966 E(ANGL)=1685.742 | | E(DIHE)=2270.741 E(IMPR)=395.190 E(VDW )=416.552 E(ELEC)=-17021.972 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=29.450 | | 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 50 steps ----------------------- | E(kin)+E(total)=105.374 E(kin)=50.643 temperature=3.496 | | Etotal =76.056 grad(E)=0.221 E(BOND)=39.921 E(ANGL)=59.371 | | E(DIHE)=7.693 E(IMPR)=28.060 E(VDW )=29.013 E(ELEC)=46.934 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=4.901 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4600.433 E(kin)=5780.980 temperature=399.056 | | Etotal =-10381.413 grad(E)=31.119 E(BOND)=1962.798 E(ANGL)=1631.030 | | E(DIHE)=2272.427 E(IMPR)=365.383 E(VDW )=349.388 E(ELEC)=-16987.099 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=14.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4559.982 E(kin)=5809.114 temperature=400.998 | | Etotal =-10369.096 grad(E)=31.150 E(BOND)=1956.270 E(ANGL)=1646.039 | | E(DIHE)=2261.411 E(IMPR)=368.843 E(VDW )=349.645 E(ELEC)=-16984.075 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=22.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.389 E(kin)=37.069 temperature=2.559 | | Etotal =45.234 grad(E)=0.204 E(BOND)=44.578 E(ANGL)=30.270 | | E(DIHE)=7.227 E(IMPR)=10.483 E(VDW )=24.629 E(ELEC)=39.534 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=4.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4480.538 E(kin)=5821.997 temperature=401.888 | | Etotal =-10302.535 grad(E)=31.250 E(BOND)=1967.118 E(ANGL)=1665.891 | | E(DIHE)=2266.076 E(IMPR)=382.017 E(VDW )=383.099 E(ELEC)=-17003.024 | | E(HARM)=0.000 E(CDIH)=10.238 E(NCS )=0.000 E(NOE )=26.052 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.423 E(kin)=46.210 temperature=3.190 | | Etotal =91.355 grad(E)=0.235 E(BOND)=43.682 E(ANGL)=51.134 | | E(DIHE)=8.802 E(IMPR)=24.943 E(VDW )=42.934 E(ELEC)=47.349 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=5.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4621.990 E(kin)=5881.163 temperature=405.972 | | Etotal =-10503.154 grad(E)=30.814 E(BOND)=1917.956 E(ANGL)=1604.311 | | E(DIHE)=2266.120 E(IMPR)=354.179 E(VDW )=446.463 E(ELEC)=-17119.921 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=18.819 | | 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)=-4576.712 E(kin)=5799.132 temperature=400.309 | | Etotal =-10375.844 grad(E)=31.160 E(BOND)=1959.051 E(ANGL)=1626.896 | | E(DIHE)=2263.767 E(IMPR)=359.737 E(VDW )=424.847 E(ELEC)=-17049.705 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=28.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.251 E(kin)=36.127 temperature=2.494 | | Etotal =48.384 grad(E)=0.185 E(BOND)=35.637 E(ANGL)=25.764 | | E(DIHE)=6.083 E(IMPR)=8.385 E(VDW )=27.589 E(ELEC)=44.975 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=6.976 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4512.596 E(kin)=5814.375 temperature=401.362 | | Etotal =-10326.971 grad(E)=31.220 E(BOND)=1964.429 E(ANGL)=1652.892 | | E(DIHE)=2265.306 E(IMPR)=374.590 E(VDW )=397.015 E(ELEC)=-17018.584 | | E(HARM)=0.000 E(CDIH)=10.658 E(NCS )=0.000 E(NOE )=26.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.858 E(kin)=44.439 temperature=3.068 | | Etotal =86.824 grad(E)=0.224 E(BOND)=41.351 E(ANGL)=47.982 | | E(DIHE)=8.073 E(IMPR)=23.421 E(VDW )=43.243 E(ELEC)=51.508 | | E(HARM)=0.000 E(CDIH)=2.870 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 635675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4682.755 E(kin)=5781.659 temperature=399.103 | | Etotal =-10464.414 grad(E)=31.267 E(BOND)=1934.553 E(ANGL)=1624.039 | | E(DIHE)=2287.331 E(IMPR)=327.089 E(VDW )=438.308 E(ELEC)=-17111.557 | | E(HARM)=0.000 E(CDIH)=14.682 E(NCS )=0.000 E(NOE )=21.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4700.449 E(kin)=5800.473 temperature=400.402 | | Etotal =-10500.922 grad(E)=31.044 E(BOND)=1954.993 E(ANGL)=1618.784 | | E(DIHE)=2265.011 E(IMPR)=335.126 E(VDW )=423.810 E(ELEC)=-17131.883 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=23.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.843 E(kin)=32.202 temperature=2.223 | | Etotal =30.443 grad(E)=0.201 E(BOND)=36.412 E(ANGL)=30.244 | | E(DIHE)=14.434 E(IMPR)=9.648 E(VDW )=25.967 E(ELEC)=33.393 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=3.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4559.559 E(kin)=5810.900 temperature=401.122 | | Etotal =-10370.459 grad(E)=31.176 E(BOND)=1962.070 E(ANGL)=1644.365 | | E(DIHE)=2265.233 E(IMPR)=364.724 E(VDW )=403.713 E(ELEC)=-17046.909 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=25.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.855 E(kin)=42.150 temperature=2.910 | | Etotal =107.513 grad(E)=0.231 E(BOND)=40.380 E(ANGL)=46.621 | | E(DIHE)=10.049 E(IMPR)=26.957 E(VDW )=41.299 E(ELEC)=68.378 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=5.895 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.03674 0.02015 0.02648 ang. mom. [amu A/ps] : 50196.99156 -44087.70093 23164.98171 kin. ener. [Kcal/mol] : 0.71357 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-4972.535 E(kin)=5350.478 temperature=369.339 | | Etotal =-10323.013 grad(E)=31.100 E(BOND)=1898.150 E(ANGL)=1671.008 | | E(DIHE)=2287.331 E(IMPR)=457.925 E(VDW )=438.308 E(ELEC)=-17111.557 | | E(HARM)=0.000 E(CDIH)=14.682 E(NCS )=0.000 E(NOE )=21.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5250.927 E(kin)=5504.275 temperature=379.956 | | Etotal =-10755.203 grad(E)=29.893 E(BOND)=1818.772 E(ANGL)=1518.386 | | E(DIHE)=2263.393 E(IMPR)=342.002 E(VDW )=481.181 E(ELEC)=-17208.021 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=18.182 | | 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)=-5168.126 E(kin)=5468.581 temperature=377.492 | | Etotal =-10636.706 grad(E)=30.367 E(BOND)=1881.808 E(ANGL)=1558.899 | | E(DIHE)=2278.089 E(IMPR)=365.994 E(VDW )=420.982 E(ELEC)=-17177.691 | | E(HARM)=0.000 E(CDIH)=10.762 E(NCS )=0.000 E(NOE )=24.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.265 E(kin)=56.912 temperature=3.929 | | Etotal =87.213 grad(E)=0.277 E(BOND)=37.020 E(ANGL)=40.834 | | E(DIHE)=6.026 E(IMPR)=20.513 E(VDW )=48.531 E(ELEC)=41.244 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=4.882 | | 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 637187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5349.384 E(kin)=5422.876 temperature=374.337 | | Etotal =-10772.260 grad(E)=30.496 E(BOND)=1839.742 E(ANGL)=1555.424 | | E(DIHE)=2265.915 E(IMPR)=351.344 E(VDW )=472.314 E(ELEC)=-17288.730 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=21.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5307.276 E(kin)=5444.201 temperature=375.809 | | Etotal =-10751.477 grad(E)=30.235 E(BOND)=1863.288 E(ANGL)=1548.488 | | E(DIHE)=2260.310 E(IMPR)=341.488 E(VDW )=476.192 E(ELEC)=-17280.421 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=27.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.395 E(kin)=34.930 temperature=2.411 | | Etotal =43.718 grad(E)=0.317 E(BOND)=38.955 E(ANGL)=24.674 | | E(DIHE)=10.212 E(IMPR)=10.915 E(VDW )=20.746 E(ELEC)=44.753 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=9.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5237.701 E(kin)=5456.391 temperature=376.650 | | Etotal =-10694.092 grad(E)=30.301 E(BOND)=1872.548 E(ANGL)=1553.694 | | E(DIHE)=2269.199 E(IMPR)=353.741 E(VDW )=448.587 E(ELEC)=-17229.056 | | E(HARM)=0.000 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=26.194 | | 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 100 steps ----------------------- | E(kin)+E(total)=99.730 E(kin)=48.766 temperature=3.366 | | Etotal =89.732 grad(E)=0.305 E(BOND)=39.112 E(ANGL)=34.135 | | E(DIHE)=12.219 E(IMPR)=20.496 E(VDW )=46.421 E(ELEC)=67.010 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=7.638 | | 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 638424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5427.813 E(kin)=5484.688 temperature=378.604 | | Etotal =-10912.501 grad(E)=29.755 E(BOND)=1803.496 E(ANGL)=1537.798 | | E(DIHE)=2241.853 E(IMPR)=330.169 E(VDW )=523.573 E(ELEC)=-17381.748 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=22.639 | | 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)=-5402.798 E(kin)=5442.537 temperature=375.694 | | Etotal =-10845.334 grad(E)=30.093 E(BOND)=1856.084 E(ANGL)=1535.993 | | E(DIHE)=2252.406 E(IMPR)=332.028 E(VDW )=492.912 E(ELEC)=-17346.034 | | E(HARM)=0.000 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=20.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.374 E(kin)=32.631 temperature=2.253 | | Etotal =40.327 grad(E)=0.170 E(BOND)=33.661 E(ANGL)=26.200 | | E(DIHE)=8.740 E(IMPR)=14.342 E(VDW )=26.754 E(ELEC)=30.501 | | E(HARM)=0.000 E(CDIH)=4.600 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)=-5292.733 E(kin)=5451.773 temperature=376.332 | | Etotal =-10744.506 grad(E)=30.232 E(BOND)=1867.060 E(ANGL)=1547.793 | | E(DIHE)=2263.601 E(IMPR)=346.503 E(VDW )=463.362 E(ELEC)=-17268.049 | | E(HARM)=0.000 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=24.290 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.997 E(kin)=44.531 temperature=3.074 | | Etotal =104.848 grad(E)=0.285 E(BOND)=38.181 E(ANGL)=32.791 | | E(DIHE)=13.699 E(IMPR)=21.293 E(VDW )=45.954 E(ELEC)=79.653 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=7.185 | | 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 640141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5423.926 E(kin)=5453.665 temperature=376.462 | | Etotal =-10877.590 grad(E)=30.054 E(BOND)=1855.909 E(ANGL)=1511.510 | | E(DIHE)=2251.780 E(IMPR)=362.272 E(VDW )=487.325 E(ELEC)=-17381.733 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=28.915 | | 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)=-5440.547 E(kin)=5431.676 temperature=374.944 | | Etotal =-10872.224 grad(E)=30.073 E(BOND)=1849.850 E(ANGL)=1537.193 | | E(DIHE)=2259.893 E(IMPR)=333.140 E(VDW )=489.117 E(ELEC)=-17382.562 | | E(HARM)=0.000 E(CDIH)=9.889 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)=16.648 E(kin)=27.849 temperature=1.922 | | Etotal =30.571 grad(E)=0.160 E(BOND)=29.784 E(ANGL)=24.647 | | E(DIHE)=8.771 E(IMPR)=15.250 E(VDW )=24.112 E(ELEC)=21.550 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.254 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5329.687 E(kin)=5446.749 temperature=375.985 | | Etotal =-10776.435 grad(E)=30.192 E(BOND)=1862.757 E(ANGL)=1545.143 | | E(DIHE)=2262.674 E(IMPR)=343.162 E(VDW )=469.801 E(ELEC)=-17296.677 | | E(HARM)=0.000 E(CDIH)=10.672 E(NCS )=0.000 E(NOE )=26.031 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.951 E(kin)=41.915 temperature=2.893 | | Etotal =107.410 grad(E)=0.268 E(BOND)=37.022 E(ANGL)=31.295 | | E(DIHE)=12.750 E(IMPR)=20.777 E(VDW )=43.053 E(ELEC)=85.634 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=7.235 | | 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] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.01472 -0.02721 0.01222 ang. mom. [amu A/ps] : -39429.46172 26146.93392 -53228.84714 kin. ener. [Kcal/mol] : 0.32129 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-5641.219 E(kin)=5079.152 temperature=350.610 | | Etotal =-10720.372 grad(E)=30.038 E(BOND)=1824.244 E(ANGL)=1555.484 | | E(DIHE)=2251.780 E(IMPR)=507.181 E(VDW )=487.325 E(ELEC)=-17381.733 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=28.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6109.178 E(kin)=5117.317 temperature=353.244 | | Etotal =-11226.495 grad(E)=28.999 E(BOND)=1732.199 E(ANGL)=1438.133 | | E(DIHE)=2255.030 E(IMPR)=348.713 E(VDW )=475.127 E(ELEC)=-17519.344 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=31.699 | | 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)=-5925.964 E(kin)=5128.237 temperature=353.998 | | Etotal =-11054.201 grad(E)=29.377 E(BOND)=1790.790 E(ANGL)=1473.600 | | E(DIHE)=2253.439 E(IMPR)=367.501 E(VDW )=496.600 E(ELEC)=-17473.395 | | E(HARM)=0.000 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=27.959 | | 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)=138.885 E(kin)=37.149 temperature=2.564 | | Etotal =119.105 grad(E)=0.235 E(BOND)=30.505 E(ANGL)=32.645 | | E(DIHE)=5.647 E(IMPR)=34.452 E(VDW )=26.796 E(ELEC)=69.390 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=4.302 | | 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 641864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6177.984 E(kin)=5037.731 temperature=347.751 | | Etotal =-11215.715 grad(E)=29.065 E(BOND)=1789.053 E(ANGL)=1427.588 | | E(DIHE)=2258.054 E(IMPR)=355.408 E(VDW )=562.174 E(ELEC)=-17648.012 | | E(HARM)=0.000 E(CDIH)=15.039 E(NCS )=0.000 E(NOE )=24.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6156.456 E(kin)=5077.063 temperature=350.466 | | Etotal =-11233.518 grad(E)=29.010 E(BOND)=1763.809 E(ANGL)=1426.271 | | E(DIHE)=2248.915 E(IMPR)=349.168 E(VDW )=503.817 E(ELEC)=-17564.400 | | E(HARM)=0.000 E(CDIH)=13.201 E(NCS )=0.000 E(NOE )=25.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.589 E(kin)=34.581 temperature=2.387 | | Etotal =44.044 grad(E)=0.200 E(BOND)=25.892 E(ANGL)=17.901 | | E(DIHE)=5.728 E(IMPR)=10.143 E(VDW )=23.667 E(ELEC)=42.075 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=3.402 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6041.210 E(kin)=5102.650 temperature=352.232 | | Etotal =-11143.860 grad(E)=29.193 E(BOND)=1777.300 E(ANGL)=1449.936 | | E(DIHE)=2251.177 E(IMPR)=358.335 E(VDW )=500.208 E(ELEC)=-17518.898 | | E(HARM)=0.000 E(CDIH)=11.253 E(NCS )=0.000 E(NOE )=26.830 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.265 E(kin)=44.075 temperature=3.042 | | Etotal =126.892 grad(E)=0.285 E(BOND)=31.345 E(ANGL)=35.399 | | E(DIHE)=6.121 E(IMPR)=26.999 E(VDW )=25.536 E(ELEC)=73.233 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=4.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6220.599 E(kin)=5146.175 temperature=355.236 | | Etotal =-11366.775 grad(E)=28.352 E(BOND)=1719.567 E(ANGL)=1421.200 | | E(DIHE)=2262.350 E(IMPR)=340.288 E(VDW )=579.539 E(ELEC)=-17724.485 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=26.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6187.298 E(kin)=5077.384 temperature=350.488 | | Etotal =-11264.682 grad(E)=28.945 E(BOND)=1763.345 E(ANGL)=1453.019 | | E(DIHE)=2254.080 E(IMPR)=341.296 E(VDW )=590.543 E(ELEC)=-17701.472 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=22.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.384 E(kin)=37.913 temperature=2.617 | | Etotal =47.756 grad(E)=0.275 E(BOND)=30.472 E(ANGL)=26.025 | | E(DIHE)=6.432 E(IMPR)=8.839 E(VDW )=21.025 E(ELEC)=35.797 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=3.165 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6089.906 E(kin)=5094.228 temperature=351.650 | | Etotal =-11184.134 grad(E)=29.111 E(BOND)=1772.648 E(ANGL)=1450.963 | | E(DIHE)=2252.145 E(IMPR)=352.655 E(VDW )=530.320 E(ELEC)=-17579.756 | | E(HARM)=0.000 E(CDIH)=11.366 E(NCS )=0.000 E(NOE )=25.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.775 E(kin)=43.773 temperature=3.022 | | Etotal =121.403 grad(E)=0.305 E(BOND)=31.745 E(ANGL)=32.608 | | E(DIHE)=6.375 E(IMPR)=24.011 E(VDW )=48.943 E(ELEC)=106.817 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=4.198 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6346.694 E(kin)=5027.484 temperature=347.043 | | Etotal =-11374.178 grad(E)=28.538 E(BOND)=1725.373 E(ANGL)=1438.914 | | E(DIHE)=2248.400 E(IMPR)=355.525 E(VDW )=523.704 E(ELEC)=-17702.565 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=26.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6303.557 E(kin)=5083.011 temperature=350.876 | | Etotal =-11386.568 grad(E)=28.744 E(BOND)=1742.764 E(ANGL)=1433.640 | | E(DIHE)=2256.412 E(IMPR)=352.460 E(VDW )=567.834 E(ELEC)=-17772.463 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=24.623 | | 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)=41.081 E(kin)=34.469 temperature=2.379 | | Etotal =44.610 grad(E)=0.201 E(BOND)=22.320 E(ANGL)=28.821 | | E(DIHE)=8.975 E(IMPR)=17.593 E(VDW )=32.560 E(ELEC)=39.081 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=2.099 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6143.319 E(kin)=5091.424 temperature=351.457 | | Etotal =-11234.742 grad(E)=29.019 E(BOND)=1765.177 E(ANGL)=1446.632 | | E(DIHE)=2253.212 E(IMPR)=352.606 E(VDW )=539.698 E(ELEC)=-17627.933 | | E(HARM)=0.000 E(CDIH)=10.565 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 200 steps ----------------------- | E(kin)+E(total)=156.474 E(kin)=41.925 temperature=2.894 | | Etotal =138.691 grad(E)=0.324 E(BOND)=32.370 E(ANGL)=32.579 | | E(DIHE)=7.351 E(IMPR)=22.578 E(VDW )=48.224 E(ELEC)=126.104 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=3.804 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.02456 0.01366 -0.05033 ang. mom. [amu A/ps] :-218219.74764-248196.53151-141325.81395 kin. ener. [Kcal/mol] : 0.96504 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-6454.654 E(kin)=4759.468 temperature=328.542 | | Etotal =-11214.122 grad(E)=28.642 E(BOND)=1696.393 E(ANGL)=1485.739 | | E(DIHE)=2248.400 E(IMPR)=497.735 E(VDW )=523.704 E(ELEC)=-17702.565 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=26.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6931.175 E(kin)=4737.168 temperature=327.003 | | Etotal =-11668.344 grad(E)=27.814 E(BOND)=1707.407 E(ANGL)=1370.090 | | E(DIHE)=2243.614 E(IMPR)=341.148 E(VDW )=524.408 E(ELEC)=-17890.081 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=27.194 | | 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)=-6763.991 E(kin)=4766.098 temperature=329.000 | | Etotal =-11530.089 grad(E)=28.193 E(BOND)=1691.461 E(ANGL)=1414.572 | | E(DIHE)=2248.838 E(IMPR)=376.263 E(VDW )=516.664 E(ELEC)=-17813.110 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=26.174 | | 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)=144.268 E(kin)=44.946 temperature=3.103 | | Etotal =117.355 grad(E)=0.325 E(BOND)=34.993 E(ANGL)=32.509 | | E(DIHE)=7.663 E(IMPR)=27.037 E(VDW )=10.441 E(ELEC)=46.390 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7006.183 E(kin)=4713.989 temperature=325.403 | | Etotal =-11720.172 grad(E)=27.981 E(BOND)=1677.636 E(ANGL)=1357.702 | | E(DIHE)=2244.579 E(IMPR)=338.633 E(VDW )=597.213 E(ELEC)=-17969.318 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=21.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6985.298 E(kin)=4717.662 temperature=325.656 | | Etotal =-11702.960 grad(E)=27.896 E(BOND)=1673.349 E(ANGL)=1368.479 | | E(DIHE)=2247.539 E(IMPR)=338.157 E(VDW )=544.508 E(ELEC)=-17911.034 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=24.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.826 E(kin)=23.090 temperature=1.594 | | Etotal =29.351 grad(E)=0.134 E(BOND)=28.788 E(ANGL)=21.966 | | E(DIHE)=4.809 E(IMPR)=12.503 E(VDW )=20.417 E(ELEC)=25.365 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=5.180 | | 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)=-6874.645 E(kin)=4741.880 temperature=327.328 | | Etotal =-11616.525 grad(E)=28.045 E(BOND)=1682.405 E(ANGL)=1391.526 | | E(DIHE)=2248.189 E(IMPR)=357.210 E(VDW )=530.586 E(ELEC)=-17862.072 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=25.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.606 E(kin)=43.164 temperature=2.980 | | Etotal =121.605 grad(E)=0.289 E(BOND)=33.296 E(ANGL)=36.067 | | E(DIHE)=6.430 E(IMPR)=28.402 E(VDW )=21.372 E(ELEC)=61.603 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=4.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7051.851 E(kin)=4723.069 temperature=326.030 | | Etotal =-11774.920 grad(E)=27.908 E(BOND)=1663.205 E(ANGL)=1341.163 | | E(DIHE)=2254.972 E(IMPR)=346.486 E(VDW )=597.670 E(ELEC)=-18009.697 | | E(HARM)=0.000 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=19.530 | | 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)=-7024.681 E(kin)=4713.682 temperature=325.382 | | Etotal =-11738.363 grad(E)=27.828 E(BOND)=1669.901 E(ANGL)=1370.710 | | E(DIHE)=2243.916 E(IMPR)=335.949 E(VDW )=611.607 E(ELEC)=-18006.453 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=25.610 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.513 E(kin)=33.583 temperature=2.318 | | Etotal =36.312 grad(E)=0.142 E(BOND)=22.723 E(ANGL)=24.848 | | E(DIHE)=6.577 E(IMPR)=9.458 E(VDW )=21.396 E(ELEC)=32.057 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=5.278 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6924.657 E(kin)=4732.481 temperature=326.679 | | Etotal =-11657.137 grad(E)=27.972 E(BOND)=1678.237 E(ANGL)=1384.587 | | E(DIHE)=2246.764 E(IMPR)=350.123 E(VDW )=557.593 E(ELEC)=-17910.199 | | E(HARM)=0.000 E(CDIH)=10.381 E(NCS )=0.000 E(NOE )=25.376 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.967 E(kin)=42.364 temperature=2.924 | | Etotal =116.606 grad(E)=0.270 E(BOND)=30.756 E(ANGL)=34.195 | | E(DIHE)=6.785 E(IMPR)=25.847 E(VDW )=43.771 E(ELEC)=86.631 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7143.798 E(kin)=4734.600 temperature=326.826 | | Etotal =-11878.398 grad(E)=27.750 E(BOND)=1644.127 E(ANGL)=1358.880 | | E(DIHE)=2244.117 E(IMPR)=326.067 E(VDW )=653.587 E(ELEC)=-18145.189 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=28.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7106.358 E(kin)=4720.018 temperature=325.819 | | Etotal =-11826.375 grad(E)=27.677 E(BOND)=1663.801 E(ANGL)=1354.264 | | E(DIHE)=2252.043 E(IMPR)=322.157 E(VDW )=602.766 E(ELEC)=-18058.693 | | E(HARM)=0.000 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=27.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.354 E(kin)=24.197 temperature=1.670 | | Etotal =33.840 grad(E)=0.128 E(BOND)=26.748 E(ANGL)=19.400 | | E(DIHE)=5.980 E(IMPR)=10.993 E(VDW )=31.667 E(ELEC)=47.767 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6970.082 E(kin)=4729.365 temperature=326.464 | | Etotal =-11699.447 grad(E)=27.899 E(BOND)=1674.628 E(ANGL)=1377.006 | | E(DIHE)=2248.084 E(IMPR)=343.132 E(VDW )=568.886 E(ELEC)=-17947.322 | | E(HARM)=0.000 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=25.921 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.333 E(kin)=39.007 temperature=2.693 | | Etotal =125.914 grad(E)=0.274 E(BOND)=30.453 E(ANGL)=33.815 | | E(DIHE)=6.978 E(IMPR)=26.036 E(VDW )=45.500 E(ELEC)=101.654 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=5.177 | | 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] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.02909 -0.05444 0.01208 ang. mom. [amu A/ps] : 35786.55322 -39527.94893-149216.90639 kin. ener. [Kcal/mol] : 1.14863 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-7353.267 E(kin)=4381.627 temperature=302.460 | | Etotal =-11734.894 grad(E)=27.972 E(BOND)=1617.014 E(ANGL)=1402.579 | | E(DIHE)=2244.117 E(IMPR)=452.986 E(VDW )=653.587 E(ELEC)=-18145.189 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=28.537 | | 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 647881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7860.777 E(kin)=4425.867 temperature=305.514 | | Etotal =-12286.644 grad(E)=26.655 E(BOND)=1534.868 E(ANGL)=1234.316 | | E(DIHE)=2254.131 E(IMPR)=320.012 E(VDW )=601.383 E(ELEC)=-18268.706 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=28.403 | | 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)=-7691.392 E(kin)=4409.127 temperature=304.359 | | Etotal =-12100.520 grad(E)=27.230 E(BOND)=1593.907 E(ANGL)=1306.391 | | E(DIHE)=2257.062 E(IMPR)=322.062 E(VDW )=627.223 E(ELEC)=-18246.732 | | E(HARM)=0.000 E(CDIH)=9.176 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.723 E(kin)=48.264 temperature=3.332 | | Etotal =116.141 grad(E)=0.287 E(BOND)=38.668 E(ANGL)=34.786 | | E(DIHE)=4.531 E(IMPR)=32.912 E(VDW )=16.681 E(ELEC)=37.637 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=3.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7921.999 E(kin)=4356.747 temperature=300.743 | | Etotal =-12278.746 grad(E)=26.810 E(BOND)=1574.723 E(ANGL)=1303.178 | | E(DIHE)=2250.137 E(IMPR)=308.588 E(VDW )=764.546 E(ELEC)=-18516.496 | | E(HARM)=0.000 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=26.666 | | 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)=-7889.618 E(kin)=4351.760 temperature=300.399 | | Etotal =-12241.378 grad(E)=26.917 E(BOND)=1577.127 E(ANGL)=1279.671 | | E(DIHE)=2245.565 E(IMPR)=311.905 E(VDW )=704.033 E(ELEC)=-18396.254 | | E(HARM)=0.000 E(CDIH)=9.582 E(NCS )=0.000 E(NOE )=26.992 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.234 E(kin)=25.401 temperature=1.753 | | Etotal =34.398 grad(E)=0.146 E(BOND)=28.682 E(ANGL)=22.293 | | E(DIHE)=5.994 E(IMPR)=9.191 E(VDW )=53.040 E(ELEC)=77.010 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7790.505 E(kin)=4380.444 temperature=302.379 | | Etotal =-12170.949 grad(E)=27.074 E(BOND)=1585.517 E(ANGL)=1293.031 | | E(DIHE)=2251.314 E(IMPR)=316.984 E(VDW )=665.628 E(ELEC)=-18321.493 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=28.692 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.439 E(kin)=48.063 temperature=3.318 | | Etotal =110.888 grad(E)=0.276 E(BOND)=35.062 E(ANGL)=32.125 | | E(DIHE)=7.828 E(IMPR)=24.690 E(VDW )=54.961 E(ELEC)=96.243 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=4.073 | | 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 649218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7970.507 E(kin)=4356.906 temperature=300.754 | | Etotal =-12327.413 grad(E)=26.635 E(BOND)=1581.883 E(ANGL)=1282.419 | | E(DIHE)=2251.866 E(IMPR)=287.678 E(VDW )=716.428 E(ELEC)=-18490.499 | | E(HARM)=0.000 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=33.935 | | 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)=-7976.007 E(kin)=4351.725 temperature=300.396 | | Etotal =-12327.732 grad(E)=26.762 E(BOND)=1565.405 E(ANGL)=1275.238 | | E(DIHE)=2245.514 E(IMPR)=310.493 E(VDW )=748.400 E(ELEC)=-18512.065 | | E(HARM)=0.000 E(CDIH)=10.269 E(NCS )=0.000 E(NOE )=29.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.648 E(kin)=27.283 temperature=1.883 | | Etotal =28.900 grad(E)=0.157 E(BOND)=28.616 E(ANGL)=20.276 | | E(DIHE)=6.408 E(IMPR)=10.875 E(VDW )=18.030 E(ELEC)=32.214 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=5.035 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7852.339 E(kin)=4370.871 temperature=301.718 | | Etotal =-12223.210 grad(E)=26.970 E(BOND)=1578.813 E(ANGL)=1287.100 | | E(DIHE)=2249.380 E(IMPR)=314.820 E(VDW )=693.219 E(ELEC)=-18385.017 | | E(HARM)=0.000 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=28.799 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.105 E(kin)=44.401 temperature=3.065 | | Etotal =118.061 grad(E)=0.284 E(BOND)=34.386 E(ANGL)=29.923 | | E(DIHE)=7.875 E(IMPR)=21.335 E(VDW )=60.371 E(ELEC)=120.796 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=4.419 | | 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 649667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8001.076 E(kin)=4369.538 temperature=301.626 | | Etotal =-12370.615 grad(E)=26.760 E(BOND)=1578.201 E(ANGL)=1296.340 | | E(DIHE)=2255.540 E(IMPR)=294.609 E(VDW )=728.069 E(ELEC)=-18561.534 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=30.264 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7988.997 E(kin)=4350.567 temperature=300.316 | | Etotal =-12339.564 grad(E)=26.727 E(BOND)=1564.872 E(ANGL)=1270.409 | | E(DIHE)=2246.522 E(IMPR)=303.044 E(VDW )=713.832 E(ELEC)=-18475.343 | | E(HARM)=0.000 E(CDIH)=7.349 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.061 E(kin)=22.830 temperature=1.576 | | Etotal =23.422 grad(E)=0.177 E(BOND)=27.806 E(ANGL)=22.584 | | E(DIHE)=5.801 E(IMPR)=10.948 E(VDW )=9.417 E(ELEC)=29.407 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=2.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7886.504 E(kin)=4365.795 temperature=301.367 | | Etotal =-12252.299 grad(E)=26.909 E(BOND)=1575.328 E(ANGL)=1282.927 | | E(DIHE)=2248.666 E(IMPR)=311.876 E(VDW )=698.372 E(ELEC)=-18407.599 | | E(HARM)=0.000 E(CDIH)=9.094 E(NCS )=0.000 E(NOE )=29.037 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.327 E(kin)=41.063 temperature=2.835 | | Etotal =114.583 grad(E)=0.282 E(BOND)=33.415 E(ANGL)=29.177 | | E(DIHE)=7.514 E(IMPR)=19.934 E(VDW )=53.248 E(ELEC)=112.649 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=4.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.01672 0.02784 0.00658 ang. mom. [amu A/ps] : 23688.05003 -93944.02289 -64991.90181 kin. ener. [Kcal/mol] : 0.31882 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-8221.096 E(kin)=4038.101 temperature=278.747 | | Etotal =-12259.197 grad(E)=27.088 E(BOND)=1553.264 E(ANGL)=1340.846 | | E(DIHE)=2255.540 E(IMPR)=386.457 E(VDW )=728.069 E(ELEC)=-18561.534 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=30.264 | | 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 649542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8712.883 E(kin)=4023.355 temperature=277.729 | | Etotal =-12736.238 grad(E)=26.291 E(BOND)=1538.783 E(ANGL)=1202.174 | | E(DIHE)=2256.025 E(IMPR)=290.085 E(VDW )=678.954 E(ELEC)=-18740.017 | | E(HARM)=0.000 E(CDIH)=8.370 E(NCS )=0.000 E(NOE )=29.388 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8515.217 E(kin)=4044.489 temperature=279.188 | | Etotal =-12559.706 grad(E)=26.321 E(BOND)=1528.862 E(ANGL)=1233.947 | | E(DIHE)=2254.202 E(IMPR)=309.661 E(VDW )=724.048 E(ELEC)=-18649.109 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=30.667 | | 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 50 steps ----------------------- | E(kin)+E(total)=131.448 E(kin)=34.487 temperature=2.381 | | Etotal =114.080 grad(E)=0.301 E(BOND)=22.204 E(ANGL)=39.030 | | E(DIHE)=5.166 E(IMPR)=18.652 E(VDW )=19.193 E(ELEC)=43.914 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8837.974 E(kin)=4014.735 temperature=277.134 | | Etotal =-12852.709 grad(E)=25.343 E(BOND)=1471.749 E(ANGL)=1161.850 | | E(DIHE)=2253.200 E(IMPR)=278.918 E(VDW )=773.159 E(ELEC)=-18827.950 | | E(HARM)=0.000 E(CDIH)=11.627 E(NCS )=0.000 E(NOE )=24.739 | | 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)=-8787.037 E(kin)=3996.917 temperature=275.904 | | Etotal =-12783.954 grad(E)=25.923 E(BOND)=1500.238 E(ANGL)=1190.510 | | E(DIHE)=2261.961 E(IMPR)=297.246 E(VDW )=754.976 E(ELEC)=-18823.221 | | E(HARM)=0.000 E(CDIH)=9.076 E(NCS )=0.000 E(NOE )=25.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.154 E(kin)=31.034 temperature=2.142 | | Etotal =43.681 grad(E)=0.364 E(BOND)=23.315 E(ANGL)=22.888 | | E(DIHE)=5.689 E(IMPR)=12.512 E(VDW )=46.498 E(ELEC)=56.529 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=3.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8651.127 E(kin)=4020.703 temperature=277.546 | | Etotal =-12671.830 grad(E)=26.122 E(BOND)=1514.550 E(ANGL)=1212.229 | | E(DIHE)=2258.082 E(IMPR)=303.453 E(VDW )=739.512 E(ELEC)=-18736.165 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=27.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.315 E(kin)=40.521 temperature=2.797 | | Etotal =141.538 grad(E)=0.389 E(BOND)=26.891 E(ANGL)=38.669 | | E(DIHE)=6.677 E(IMPR)=17.052 E(VDW )=38.786 E(ELEC)=100.701 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=4.063 | | 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 650643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8853.134 E(kin)=3983.760 temperature=274.996 | | Etotal =-12836.895 grad(E)=25.808 E(BOND)=1501.771 E(ANGL)=1174.193 | | E(DIHE)=2249.660 E(IMPR)=284.445 E(VDW )=673.753 E(ELEC)=-18760.624 | | E(HARM)=0.000 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=27.999 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8849.461 E(kin)=3986.055 temperature=275.154 | | Etotal =-12835.516 grad(E)=25.827 E(BOND)=1494.349 E(ANGL)=1168.584 | | E(DIHE)=2252.545 E(IMPR)=286.104 E(VDW )=721.653 E(ELEC)=-18797.905 | | E(HARM)=0.000 E(CDIH)=9.557 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)=12.577 E(kin)=29.417 temperature=2.031 | | Etotal =30.755 grad(E)=0.299 E(BOND)=18.033 E(ANGL)=20.530 | | E(DIHE)=3.817 E(IMPR)=10.301 E(VDW )=28.670 E(ELEC)=38.302 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=3.166 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8717.238 E(kin)=4009.154 temperature=276.749 | | Etotal =-12726.392 grad(E)=26.024 E(BOND)=1507.817 E(ANGL)=1197.681 | | E(DIHE)=2256.236 E(IMPR)=297.670 E(VDW )=733.559 E(ELEC)=-18756.745 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=28.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.029 E(kin)=40.619 temperature=2.804 | | Etotal =140.088 grad(E)=0.387 E(BOND)=26.099 E(ANGL)=39.505 | | E(DIHE)=6.433 E(IMPR)=17.207 E(VDW )=36.712 E(ELEC)=89.981 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=3.865 | | 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 651870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8839.243 E(kin)=3955.265 temperature=273.029 | | Etotal =-12794.508 grad(E)=26.119 E(BOND)=1502.163 E(ANGL)=1220.000 | | E(DIHE)=2259.684 E(IMPR)=284.445 E(VDW )=767.697 E(ELEC)=-18874.074 | | E(HARM)=0.000 E(CDIH)=14.850 E(NCS )=0.000 E(NOE )=30.727 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8869.514 E(kin)=3981.984 temperature=274.873 | | Etotal =-12851.498 grad(E)=25.799 E(BOND)=1497.836 E(ANGL)=1178.923 | | E(DIHE)=2258.232 E(IMPR)=287.357 E(VDW )=707.629 E(ELEC)=-18821.283 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=29.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.510 E(kin)=25.365 temperature=1.751 | | Etotal =31.830 grad(E)=0.218 E(BOND)=28.630 E(ANGL)=22.827 | | E(DIHE)=5.013 E(IMPR)=13.127 E(VDW )=39.454 E(ELEC)=43.095 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=3.248 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8755.307 E(kin)=4002.361 temperature=276.280 | | Etotal =-12757.669 grad(E)=25.967 E(BOND)=1505.321 E(ANGL)=1192.991 | | E(DIHE)=2256.735 E(IMPR)=295.092 E(VDW )=727.076 E(ELEC)=-18772.879 | | E(HARM)=0.000 E(CDIH)=9.127 E(NCS )=0.000 E(NOE )=28.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.668 E(kin)=39.200 temperature=2.706 | | Etotal =133.815 grad(E)=0.366 E(BOND)=27.101 E(ANGL)=36.969 | | E(DIHE)=6.170 E(IMPR)=16.885 E(VDW )=39.065 E(ELEC)=85.544 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=3.772 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.02055 0.01438 -0.06720 ang. mom. [amu A/ps] :-121718.39191 -39261.41085-296001.23588 kin. ener. [Kcal/mol] : 1.49395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-9113.789 E(kin)=3576.965 temperature=246.915 | | Etotal =-12690.755 grad(E)=26.714 E(BOND)=1476.099 E(ANGL)=1261.692 | | E(DIHE)=2259.684 E(IMPR)=372.570 E(VDW )=767.697 E(ELEC)=-18874.074 | | E(HARM)=0.000 E(CDIH)=14.850 E(NCS )=0.000 E(NOE )=30.727 | | 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 653750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9544.773 E(kin)=3661.863 temperature=252.775 | | Etotal =-13206.636 grad(E)=25.212 E(BOND)=1405.355 E(ANGL)=1078.445 | | E(DIHE)=2267.150 E(IMPR)=279.827 E(VDW )=701.930 E(ELEC)=-18974.137 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=28.453 | | 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)=-9386.740 E(kin)=3675.147 temperature=253.692 | | Etotal =-13061.887 grad(E)=25.610 E(BOND)=1441.899 E(ANGL)=1122.334 | | E(DIHE)=2256.578 E(IMPR)=288.309 E(VDW )=723.309 E(ELEC)=-18935.566 | | E(HARM)=0.000 E(CDIH)=10.636 E(NCS )=0.000 E(NOE )=30.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.050 E(kin)=36.926 temperature=2.549 | | Etotal =117.112 grad(E)=0.349 E(BOND)=26.325 E(ANGL)=39.387 | | E(DIHE)=6.191 E(IMPR)=15.102 E(VDW )=36.055 E(ELEC)=22.453 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=6.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9612.791 E(kin)=3652.414 temperature=252.123 | | Etotal =-13265.204 grad(E)=25.229 E(BOND)=1461.746 E(ANGL)=1076.761 | | E(DIHE)=2263.475 E(IMPR)=253.457 E(VDW )=843.087 E(ELEC)=-19197.888 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=27.331 | | 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)=-9567.650 E(kin)=3630.166 temperature=250.587 | | Etotal =-13197.816 grad(E)=25.313 E(BOND)=1429.266 E(ANGL)=1103.882 | | E(DIHE)=2262.161 E(IMPR)=269.814 E(VDW )=797.652 E(ELEC)=-19097.328 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=27.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.969 E(kin)=20.666 temperature=1.427 | | Etotal =35.298 grad(E)=0.158 E(BOND)=23.268 E(ANGL)=21.075 | | E(DIHE)=5.294 E(IMPR)=10.457 E(VDW )=40.196 E(ELEC)=76.052 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9477.195 E(kin)=3652.657 temperature=252.140 | | Etotal =-13129.851 grad(E)=25.461 E(BOND)=1435.583 E(ANGL)=1113.108 | | E(DIHE)=2259.369 E(IMPR)=279.061 E(VDW )=760.481 E(ELEC)=-19016.447 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=29.219 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.764 E(kin)=37.431 temperature=2.584 | | Etotal =109.999 grad(E)=0.309 E(BOND)=25.634 E(ANGL)=32.907 | | E(DIHE)=6.401 E(IMPR)=15.945 E(VDW )=53.288 E(ELEC)=98.416 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=5.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9679.973 E(kin)=3611.370 temperature=249.290 | | Etotal =-13291.342 grad(E)=25.327 E(BOND)=1441.003 E(ANGL)=1116.021 | | E(DIHE)=2251.695 E(IMPR)=264.764 E(VDW )=812.361 E(ELEC)=-19211.860 | | E(HARM)=0.000 E(CDIH)=11.287 E(NCS )=0.000 E(NOE )=23.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9641.953 E(kin)=3629.439 temperature=250.537 | | Etotal =-13271.392 grad(E)=25.204 E(BOND)=1412.773 E(ANGL)=1115.427 | | E(DIHE)=2253.901 E(IMPR)=274.038 E(VDW )=801.812 E(ELEC)=-19167.230 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=28.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.272 E(kin)=27.464 temperature=1.896 | | Etotal =35.538 grad(E)=0.301 E(BOND)=25.992 E(ANGL)=22.238 | | E(DIHE)=4.571 E(IMPR)=10.085 E(VDW )=25.275 E(ELEC)=23.512 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.509 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9532.114 E(kin)=3644.917 temperature=251.606 | | Etotal =-13177.032 grad(E)=25.376 E(BOND)=1427.979 E(ANGL)=1113.881 | | E(DIHE)=2257.547 E(IMPR)=277.387 E(VDW )=774.258 E(ELEC)=-19066.708 | | E(HARM)=0.000 E(CDIH)=9.809 E(NCS )=0.000 E(NOE )=28.816 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.192 E(kin)=36.129 temperature=2.494 | | Etotal =113.752 grad(E)=0.330 E(BOND)=27.908 E(ANGL)=29.798 | | E(DIHE)=6.397 E(IMPR)=14.457 E(VDW )=49.856 E(ELEC)=108.138 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=4.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9679.348 E(kin)=3625.922 temperature=250.294 | | Etotal =-13305.269 grad(E)=25.159 E(BOND)=1425.271 E(ANGL)=1102.196 | | E(DIHE)=2261.211 E(IMPR)=273.923 E(VDW )=907.928 E(ELEC)=-19317.835 | | E(HARM)=0.000 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=31.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9690.585 E(kin)=3621.778 temperature=250.008 | | Etotal =-13312.363 grad(E)=25.098 E(BOND)=1419.960 E(ANGL)=1104.699 | | E(DIHE)=2254.585 E(IMPR)=269.592 E(VDW )=872.451 E(ELEC)=-19269.603 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=28.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.090 E(kin)=16.362 temperature=1.129 | | Etotal =17.644 grad(E)=0.227 E(BOND)=28.963 E(ANGL)=17.247 | | E(DIHE)=5.207 E(IMPR)=8.707 E(VDW )=48.045 E(ELEC)=51.436 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=4.302 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9571.732 E(kin)=3639.132 temperature=251.206 | | Etotal =-13210.864 grad(E)=25.306 E(BOND)=1425.975 E(ANGL)=1111.586 | | E(DIHE)=2256.806 E(IMPR)=275.438 E(VDW )=798.806 E(ELEC)=-19117.432 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=28.717 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.731 E(kin)=33.857 temperature=2.337 | | Etotal =114.963 grad(E)=0.330 E(BOND)=28.389 E(ANGL)=27.498 | | E(DIHE)=6.254 E(IMPR)=13.678 E(VDW )=65.185 E(ELEC)=130.960 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=4.502 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.03913 0.03698 0.02457 ang. mom. [amu A/ps] : 104182.37472 110230.38063 -57721.56968 kin. ener. [Kcal/mol] : 1.01709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-9927.806 E(kin)=3276.605 temperature=226.181 | | Etotal =-13204.411 grad(E)=25.981 E(BOND)=1401.285 E(ANGL)=1142.235 | | E(DIHE)=2261.211 E(IMPR)=358.728 E(VDW )=907.928 E(ELEC)=-19317.835 | | E(HARM)=0.000 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=31.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10433.796 E(kin)=3295.651 temperature=227.496 | | Etotal =-13729.447 grad(E)=24.279 E(BOND)=1356.756 E(ANGL)=1032.251 | | E(DIHE)=2252.450 E(IMPR)=259.014 E(VDW )=871.606 E(ELEC)=-19541.081 | | E(HARM)=0.000 E(CDIH)=11.637 E(NCS )=0.000 E(NOE )=27.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10249.117 E(kin)=3321.051 temperature=229.249 | | Etotal =-13570.167 grad(E)=24.721 E(BOND)=1354.752 E(ANGL)=1056.628 | | E(DIHE)=2255.646 E(IMPR)=277.065 E(VDW )=871.669 E(ELEC)=-19422.918 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=27.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.211 E(kin)=37.816 temperature=2.610 | | Etotal =130.538 grad(E)=0.325 E(BOND)=36.010 E(ANGL)=32.380 | | E(DIHE)=4.271 E(IMPR)=16.075 E(VDW )=33.530 E(ELEC)=49.706 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=2.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10504.505 E(kin)=3243.396 temperature=223.889 | | Etotal =-13747.901 grad(E)=24.279 E(BOND)=1396.246 E(ANGL)=1032.488 | | E(DIHE)=2258.743 E(IMPR)=261.159 E(VDW )=912.945 E(ELEC)=-19641.547 | | E(HARM)=0.000 E(CDIH)=9.332 E(NCS )=0.000 E(NOE )=22.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10462.525 E(kin)=3266.788 temperature=225.504 | | Etotal =-13729.312 grad(E)=24.365 E(BOND)=1333.044 E(ANGL)=1027.478 | | E(DIHE)=2251.232 E(IMPR)=267.270 E(VDW )=910.809 E(ELEC)=-19562.930 | | E(HARM)=0.000 E(CDIH)=11.008 E(NCS )=0.000 E(NOE )=32.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.449 E(kin)=22.222 temperature=1.534 | | Etotal =29.310 grad(E)=0.149 E(BOND)=27.782 E(ANGL)=17.610 | | E(DIHE)=5.112 E(IMPR)=14.136 E(VDW )=23.528 E(ELEC)=30.617 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10355.821 E(kin)=3293.919 temperature=227.377 | | Etotal =-13649.740 grad(E)=24.543 E(BOND)=1343.898 E(ANGL)=1042.053 | | E(DIHE)=2253.439 E(IMPR)=272.167 E(VDW )=891.239 E(ELEC)=-19492.924 | | E(HARM)=0.000 E(CDIH)=10.102 E(NCS )=0.000 E(NOE )=30.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.133 E(kin)=41.207 temperature=2.845 | | Etotal =123.618 grad(E)=0.309 E(BOND)=33.942 E(ANGL)=29.862 | | E(DIHE)=5.202 E(IMPR)=15.909 E(VDW )=34.956 E(ELEC)=81.270 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=3.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10533.346 E(kin)=3250.134 temperature=224.354 | | Etotal =-13783.480 grad(E)=24.159 E(BOND)=1344.581 E(ANGL)=1002.207 | | E(DIHE)=2253.517 E(IMPR)=257.274 E(VDW )=947.977 E(ELEC)=-19624.224 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=27.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10512.936 E(kin)=3263.521 temperature=225.278 | | Etotal =-13776.457 grad(E)=24.239 E(BOND)=1336.744 E(ANGL)=1014.929 | | E(DIHE)=2259.892 E(IMPR)=255.453 E(VDW )=942.711 E(ELEC)=-19621.755 | | E(HARM)=0.000 E(CDIH)=9.303 E(NCS )=0.000 E(NOE )=26.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.075 E(kin)=16.853 temperature=1.163 | | Etotal =20.404 grad(E)=0.167 E(BOND)=26.642 E(ANGL)=13.232 | | E(DIHE)=5.530 E(IMPR)=8.928 E(VDW )=30.674 E(ELEC)=42.422 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10408.192 E(kin)=3283.786 temperature=226.677 | | Etotal =-13691.979 grad(E)=24.442 E(BOND)=1341.513 E(ANGL)=1033.012 | | E(DIHE)=2255.590 E(IMPR)=266.596 E(VDW )=908.396 E(ELEC)=-19535.868 | | E(HARM)=0.000 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=28.946 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.166 E(kin)=37.842 temperature=2.612 | | Etotal =117.875 grad(E)=0.306 E(BOND)=31.875 E(ANGL)=28.571 | | E(DIHE)=6.123 E(IMPR)=16.043 E(VDW )=41.436 E(ELEC)=93.228 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=3.933 | | 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 661402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10518.707 E(kin)=3243.866 temperature=223.921 | | Etotal =-13762.573 grad(E)=23.999 E(BOND)=1347.390 E(ANGL)=1043.304 | | E(DIHE)=2232.026 E(IMPR)=262.002 E(VDW )=858.038 E(ELEC)=-19552.057 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=37.205 | | 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)=-10527.773 E(kin)=3256.729 temperature=224.809 | | Etotal =-13784.501 grad(E)=24.156 E(BOND)=1326.980 E(ANGL)=1017.585 | | E(DIHE)=2243.999 E(IMPR)=253.175 E(VDW )=921.751 E(ELEC)=-19586.767 | | E(HARM)=0.000 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=30.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.763 E(kin)=21.391 temperature=1.477 | | Etotal =22.394 grad(E)=0.166 E(BOND)=26.693 E(ANGL)=20.702 | | E(DIHE)=7.922 E(IMPR)=7.638 E(VDW )=39.771 E(ELEC)=34.836 | | E(HARM)=0.000 E(CDIH)=2.200 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)=-10438.087 E(kin)=3277.022 temperature=226.210 | | Etotal =-13715.109 grad(E)=24.370 E(BOND)=1337.880 E(ANGL)=1029.155 | | E(DIHE)=2252.693 E(IMPR)=263.241 E(VDW )=911.735 E(ELEC)=-19548.593 | | E(HARM)=0.000 E(CDIH)=9.528 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 200 steps ----------------------- | E(kin)+E(total)=136.834 E(kin)=36.410 temperature=2.513 | | Etotal =110.233 grad(E)=0.304 E(BOND)=31.301 E(ANGL)=27.641 | | E(DIHE)=8.306 E(IMPR)=15.537 E(VDW )=41.432 E(ELEC)=85.485 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.766 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.01143 -0.02311 -0.00736 ang. mom. [amu A/ps] : 99725.99092 27973.78891 64036.23849 kin. ener. [Kcal/mol] : 0.20877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-10803.965 E(kin)=2922.728 temperature=201.754 | | Etotal =-13726.692 grad(E)=24.160 E(BOND)=1326.970 E(ANGL)=1082.146 | | E(DIHE)=2232.026 E(IMPR)=279.460 E(VDW )=858.038 E(ELEC)=-19552.057 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=37.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11196.465 E(kin)=2932.510 temperature=202.429 | | Etotal =-14128.976 grad(E)=22.631 E(BOND)=1278.630 E(ANGL)=939.633 | | E(DIHE)=2265.818 E(IMPR)=213.942 E(VDW )=903.800 E(ELEC)=-19763.209 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=26.604 | | 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)=-11047.232 E(kin)=2944.764 temperature=203.275 | | Etotal =-13991.996 grad(E)=23.034 E(BOND)=1269.367 E(ANGL)=950.877 | | E(DIHE)=2246.697 E(IMPR)=246.860 E(VDW )=895.734 E(ELEC)=-19635.924 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=26.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.560 E(kin)=28.407 temperature=1.961 | | Etotal =99.569 grad(E)=0.353 E(BOND)=28.817 E(ANGL)=39.152 | | E(DIHE)=11.536 E(IMPR)=12.203 E(VDW )=11.308 E(ELEC)=66.443 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11366.508 E(kin)=2906.532 temperature=200.636 | | Etotal =-14273.040 grad(E)=21.988 E(BOND)=1309.290 E(ANGL)=903.154 | | E(DIHE)=2253.471 E(IMPR)=245.027 E(VDW )=1016.388 E(ELEC)=-20035.588 | | E(HARM)=0.000 E(CDIH)=7.233 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)=-11308.813 E(kin)=2917.275 temperature=201.377 | | Etotal =-14226.087 grad(E)=22.446 E(BOND)=1251.039 E(ANGL)=922.343 | | E(DIHE)=2260.397 E(IMPR)=241.299 E(VDW )=970.184 E(ELEC)=-19906.256 | | E(HARM)=0.000 E(CDIH)=8.344 E(NCS )=0.000 E(NOE )=26.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.216 E(kin)=22.590 temperature=1.559 | | Etotal =44.469 grad(E)=0.310 E(BOND)=25.920 E(ANGL)=18.441 | | E(DIHE)=2.753 E(IMPR)=10.139 E(VDW )=49.121 E(ELEC)=90.066 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=2.136 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11178.022 E(kin)=2931.019 temperature=202.326 | | Etotal =-14109.041 grad(E)=22.740 E(BOND)=1260.203 E(ANGL)=936.610 | | E(DIHE)=2253.547 E(IMPR)=244.079 E(VDW )=932.959 E(ELEC)=-19771.090 | | E(HARM)=0.000 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=26.771 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.779 E(kin)=29.112 temperature=2.010 | | Etotal =140.162 grad(E)=0.443 E(BOND)=28.898 E(ANGL)=33.764 | | E(DIHE)=10.828 E(IMPR)=11.558 E(VDW )=51.537 E(ELEC)=156.631 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=2.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11398.709 E(kin)=2913.220 temperature=201.097 | | Etotal =-14311.929 grad(E)=22.326 E(BOND)=1266.522 E(ANGL)=931.653 | | E(DIHE)=2249.507 E(IMPR)=239.529 E(VDW )=1040.066 E(ELEC)=-20073.816 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=28.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11393.801 E(kin)=2902.155 temperature=200.333 | | Etotal =-14295.957 grad(E)=22.277 E(BOND)=1245.237 E(ANGL)=924.830 | | E(DIHE)=2249.882 E(IMPR)=236.713 E(VDW )=1041.496 E(ELEC)=-20031.956 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=28.103 | | 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)=13.051 E(kin)=17.690 temperature=1.221 | | Etotal =18.752 grad(E)=0.177 E(BOND)=28.092 E(ANGL)=22.723 | | E(DIHE)=4.548 E(IMPR)=8.179 E(VDW )=10.611 E(ELEC)=26.174 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=3.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11249.948 E(kin)=2921.398 temperature=201.662 | | Etotal =-14171.346 grad(E)=22.586 E(BOND)=1255.214 E(ANGL)=932.683 | | E(DIHE)=2252.325 E(IMPR)=241.624 E(VDW )=969.138 E(ELEC)=-19858.045 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=27.215 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.957 E(kin)=29.231 temperature=2.018 | | Etotal =144.838 grad(E)=0.435 E(BOND)=29.488 E(ANGL)=31.031 | | E(DIHE)=9.383 E(IMPR)=11.109 E(VDW )=66.529 E(ELEC)=178.063 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=3.165 | | 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 663728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11406.579 E(kin)=2875.104 temperature=198.466 | | Etotal =-14281.682 grad(E)=22.190 E(BOND)=1243.540 E(ANGL)=904.999 | | E(DIHE)=2255.917 E(IMPR)=239.826 E(VDW )=1070.152 E(ELEC)=-20033.875 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=30.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11408.986 E(kin)=2897.085 temperature=199.983 | | Etotal =-14306.071 grad(E)=22.228 E(BOND)=1237.841 E(ANGL)=902.599 | | E(DIHE)=2257.030 E(IMPR)=238.309 E(VDW )=1047.352 E(ELEC)=-20026.584 | | E(HARM)=0.000 E(CDIH)=7.869 E(NCS )=0.000 E(NOE )=29.514 | | 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)=7.009 E(kin)=14.671 temperature=1.013 | | Etotal =14.954 grad(E)=0.111 E(BOND)=24.870 E(ANGL)=13.538 | | E(DIHE)=5.988 E(IMPR)=4.787 E(VDW )=14.660 E(ELEC)=28.298 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=2.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11289.708 E(kin)=2915.320 temperature=201.242 | | Etotal =-14205.028 grad(E)=22.496 E(BOND)=1250.871 E(ANGL)=925.162 | | E(DIHE)=2253.501 E(IMPR)=240.795 E(VDW )=988.692 E(ELEC)=-19900.180 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.628 E(kin)=28.381 temperature=1.959 | | Etotal =138.538 grad(E)=0.411 E(BOND)=29.384 E(ANGL)=30.622 | | E(DIHE)=8.897 E(IMPR)=10.018 E(VDW )=67.233 E(ELEC)=171.190 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=3.121 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.02302 -0.00838 0.05921 ang. mom. [amu A/ps] : 50053.74751 -83231.63381-247480.80456 kin. ener. [Kcal/mol] : 1.19254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-11691.366 E(kin)=2566.764 temperature=177.182 | | Etotal =-14258.130 grad(E)=22.262 E(BOND)=1224.342 E(ANGL)=940.602 | | E(DIHE)=2255.917 E(IMPR)=246.973 E(VDW )=1070.152 E(ELEC)=-20033.875 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=30.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12134.869 E(kin)=2559.702 temperature=176.694 | | Etotal =-14694.571 grad(E)=21.046 E(BOND)=1170.399 E(ANGL)=846.757 | | E(DIHE)=2256.794 E(IMPR)=218.528 E(VDW )=1043.107 E(ELEC)=-20258.188 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=22.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11950.811 E(kin)=2589.139 temperature=178.726 | | Etotal =-14539.950 grad(E)=21.557 E(BOND)=1187.047 E(ANGL)=861.578 | | E(DIHE)=2259.965 E(IMPR)=224.098 E(VDW )=1024.885 E(ELEC)=-20133.819 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=29.176 | | 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 50 steps ----------------------- | E(kin)+E(total)=138.750 E(kin)=27.148 temperature=1.874 | | Etotal =124.231 grad(E)=0.321 E(BOND)=30.805 E(ANGL)=30.085 | | E(DIHE)=6.645 E(IMPR)=10.102 E(VDW )=22.333 E(ELEC)=73.969 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=4.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12205.344 E(kin)=2542.275 temperature=175.491 | | Etotal =-14747.619 grad(E)=20.919 E(BOND)=1204.265 E(ANGL)=817.065 | | E(DIHE)=2250.592 E(IMPR)=218.902 E(VDW )=1068.103 E(ELEC)=-20339.901 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=27.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12173.135 E(kin)=2543.606 temperature=175.583 | | Etotal =-14716.742 grad(E)=21.083 E(BOND)=1165.673 E(ANGL)=841.866 | | E(DIHE)=2249.422 E(IMPR)=220.114 E(VDW )=1064.602 E(ELEC)=-20291.942 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=26.252 | | 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)=14.220 E(kin)=21.628 temperature=1.493 | | Etotal =23.949 grad(E)=0.166 E(BOND)=30.550 E(ANGL)=13.980 | | E(DIHE)=3.771 E(IMPR)=6.899 E(VDW )=29.443 E(ELEC)=48.301 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=1.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12061.973 E(kin)=2566.373 temperature=177.155 | | Etotal =-14628.346 grad(E)=21.320 E(BOND)=1176.360 E(ANGL)=851.722 | | E(DIHE)=2254.693 E(IMPR)=222.106 E(VDW )=1044.743 E(ELEC)=-20212.881 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=27.714 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.607 E(kin)=33.477 temperature=2.311 | | Etotal =125.767 grad(E)=0.348 E(BOND)=32.486 E(ANGL)=25.444 | | E(DIHE)=7.548 E(IMPR)=8.877 E(VDW )=32.821 E(ELEC)=100.762 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=3.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12242.471 E(kin)=2565.426 temperature=177.089 | | Etotal =-14807.897 grad(E)=20.784 E(BOND)=1181.797 E(ANGL)=830.236 | | E(DIHE)=2252.151 E(IMPR)=202.752 E(VDW )=1182.521 E(ELEC)=-20491.252 | | E(HARM)=0.000 E(CDIH)=4.154 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12205.322 E(kin)=2540.195 temperature=175.348 | | Etotal =-14745.516 grad(E)=20.990 E(BOND)=1170.990 E(ANGL)=834.140 | | E(DIHE)=2250.621 E(IMPR)=215.135 E(VDW )=1116.200 E(ELEC)=-20365.238 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=25.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.068 E(kin)=16.078 temperature=1.110 | | Etotal =25.763 grad(E)=0.148 E(BOND)=24.888 E(ANGL)=10.478 | | E(DIHE)=4.458 E(IMPR)=6.240 E(VDW )=28.457 E(ELEC)=57.746 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=3.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12109.756 E(kin)=2557.647 temperature=176.552 | | Etotal =-14667.403 grad(E)=21.210 E(BOND)=1174.570 E(ANGL)=845.862 | | E(DIHE)=2253.336 E(IMPR)=219.782 E(VDW )=1068.562 E(ELEC)=-20263.666 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=27.014 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.157 E(kin)=31.394 temperature=2.167 | | Etotal =117.545 grad(E)=0.335 E(BOND)=30.273 E(ANGL)=23.171 | | E(DIHE)=6.949 E(IMPR)=8.736 E(VDW )=46.073 E(ELEC)=114.187 | | E(HARM)=0.000 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=3.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 668216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12206.199 E(kin)=2510.674 temperature=173.310 | | Etotal =-14716.873 grad(E)=21.169 E(BOND)=1176.100 E(ANGL)=882.226 | | E(DIHE)=2243.417 E(IMPR)=232.366 E(VDW )=1073.344 E(ELEC)=-20361.686 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=27.139 | | 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)=-12228.029 E(kin)=2529.653 temperature=174.620 | | Etotal =-14757.682 grad(E)=20.952 E(BOND)=1164.869 E(ANGL)=825.296 | | E(DIHE)=2246.951 E(IMPR)=214.893 E(VDW )=1119.242 E(ELEC)=-20364.309 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=28.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.806 E(kin)=17.265 temperature=1.192 | | Etotal =22.775 grad(E)=0.196 E(BOND)=34.442 E(ANGL)=14.437 | | E(DIHE)=4.211 E(IMPR)=12.676 E(VDW )=44.535 E(ELEC)=52.310 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=4.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12139.324 E(kin)=2550.648 temperature=176.069 | | Etotal =-14689.973 grad(E)=21.145 E(BOND)=1172.145 E(ANGL)=840.720 | | E(DIHE)=2251.740 E(IMPR)=218.560 E(VDW )=1081.232 E(ELEC)=-20288.827 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=27.398 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.153 E(kin)=30.994 temperature=2.140 | | Etotal =109.638 grad(E)=0.326 E(BOND)=31.647 E(ANGL)=23.110 | | E(DIHE)=6.950 E(IMPR)=10.094 E(VDW )=50.690 E(ELEC)=111.185 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=3.974 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.01688 -0.01687 -0.01556 ang. mom. [amu A/ps] : 5695.87504 -82645.59540 -42151.61034 kin. ener. [Kcal/mol] : 0.23567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-12545.927 E(kin)=2137.612 temperature=147.558 | | Etotal =-14683.539 grad(E)=21.325 E(BOND)=1167.702 E(ANGL)=917.018 | | E(DIHE)=2243.417 E(IMPR)=239.306 E(VDW )=1073.344 E(ELEC)=-20361.686 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=27.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 668927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12931.740 E(kin)=2174.614 temperature=150.112 | | Etotal =-15106.355 grad(E)=20.054 E(BOND)=1126.619 E(ANGL)=741.272 | | E(DIHE)=2249.712 E(IMPR)=208.629 E(VDW )=1170.682 E(ELEC)=-20638.883 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=28.488 | | 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)=-12796.180 E(kin)=2220.746 temperature=153.296 | | Etotal =-15016.925 grad(E)=19.964 E(BOND)=1107.900 E(ANGL)=765.576 | | E(DIHE)=2251.968 E(IMPR)=207.834 E(VDW )=1082.908 E(ELEC)=-20470.506 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=29.442 | | 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)=128.692 E(kin)=35.063 temperature=2.420 | | Etotal =108.517 grad(E)=0.443 E(BOND)=24.863 E(ANGL)=36.745 | | E(DIHE)=4.364 E(IMPR)=12.824 E(VDW )=44.972 E(ELEC)=95.839 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=3.212 | | 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 669529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13044.949 E(kin)=2216.232 temperature=152.985 | | Etotal =-15261.180 grad(E)=19.174 E(BOND)=1078.805 E(ANGL)=710.204 | | E(DIHE)=2255.793 E(IMPR)=188.876 E(VDW )=1234.143 E(ELEC)=-20757.134 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=23.309 | | 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)=-12985.272 E(kin)=2187.033 temperature=150.969 | | Etotal =-15172.305 grad(E)=19.578 E(BOND)=1096.598 E(ANGL)=733.281 | | E(DIHE)=2253.245 E(IMPR)=198.045 E(VDW )=1185.207 E(ELEC)=-20670.781 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=25.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.511 E(kin)=17.493 temperature=1.208 | | Etotal =38.556 grad(E)=0.263 E(BOND)=23.186 E(ANGL)=14.848 | | E(DIHE)=3.798 E(IMPR)=9.718 E(VDW )=15.237 E(ELEC)=43.552 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=1.697 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12890.726 E(kin)=2203.889 temperature=152.133 | | Etotal =-15094.615 grad(E)=19.771 E(BOND)=1102.249 E(ANGL)=749.428 | | E(DIHE)=2252.606 E(IMPR)=202.939 E(VDW )=1134.057 E(ELEC)=-20570.644 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=27.702 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.102 E(kin)=32.432 temperature=2.239 | | Etotal =112.547 grad(E)=0.412 E(BOND)=24.694 E(ANGL)=32.343 | | E(DIHE)=4.140 E(IMPR)=12.385 E(VDW )=61.185 E(ELEC)=124.774 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=3.102 | | 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 669892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13053.558 E(kin)=2159.978 temperature=149.102 | | Etotal =-15213.536 grad(E)=19.393 E(BOND)=1085.589 E(ANGL)=717.704 | | E(DIHE)=2250.989 E(IMPR)=207.596 E(VDW )=1140.201 E(ELEC)=-20649.462 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=29.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13038.952 E(kin)=2172.856 temperature=149.991 | | Etotal =-15211.808 grad(E)=19.505 E(BOND)=1087.716 E(ANGL)=739.343 | | E(DIHE)=2250.423 E(IMPR)=198.845 E(VDW )=1199.025 E(ELEC)=-20723.676 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=28.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.135 E(kin)=17.131 temperature=1.183 | | Etotal =21.576 grad(E)=0.172 E(BOND)=16.852 E(ANGL)=14.111 | | E(DIHE)=2.438 E(IMPR)=7.439 E(VDW )=44.501 E(ELEC)=57.895 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=2.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12940.134 E(kin)=2193.545 temperature=151.419 | | Etotal =-15133.679 grad(E)=19.682 E(BOND)=1097.404 E(ANGL)=746.067 | | E(DIHE)=2251.879 E(IMPR)=201.575 E(VDW )=1155.713 E(ELEC)=-20621.654 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=27.925 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.498 E(kin)=31.828 temperature=2.197 | | Etotal =107.944 grad(E)=0.373 E(BOND)=23.412 E(ANGL)=28.042 | | E(DIHE)=3.804 E(IMPR)=11.155 E(VDW )=63.983 E(ELEC)=129.230 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=3.030 | | 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 670613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13032.500 E(kin)=2185.105 temperature=150.836 | | Etotal =-15217.605 grad(E)=19.441 E(BOND)=1094.475 E(ANGL)=755.664 | | E(DIHE)=2257.024 E(IMPR)=185.624 E(VDW )=1151.534 E(ELEC)=-20694.610 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=25.783 | | 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)=-13045.054 E(kin)=2171.198 temperature=149.876 | | Etotal =-15216.252 grad(E)=19.442 E(BOND)=1090.211 E(ANGL)=749.995 | | E(DIHE)=2255.459 E(IMPR)=196.535 E(VDW )=1139.817 E(ELEC)=-20681.326 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.219 E(kin)=11.028 temperature=0.761 | | Etotal =13.311 grad(E)=0.116 E(BOND)=22.825 E(ANGL)=14.251 | | E(DIHE)=3.519 E(IMPR)=5.762 E(VDW )=7.449 E(ELEC)=25.868 | | E(HARM)=0.000 E(CDIH)=1.215 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12966.364 E(kin)=2187.958 temperature=151.033 | | Etotal =-15154.323 grad(E)=19.622 E(BOND)=1095.606 E(ANGL)=747.049 | | E(DIHE)=2252.774 E(IMPR)=200.315 E(VDW )=1151.739 E(ELEC)=-20636.572 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=27.575 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.071 E(kin)=29.729 temperature=2.052 | | Etotal =100.307 grad(E)=0.344 E(BOND)=23.474 E(ANGL)=25.366 | | E(DIHE)=4.044 E(IMPR)=10.315 E(VDW )=55.961 E(ELEC)=115.587 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=2.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.00648 0.00845 0.02035 ang. mom. [amu A/ps] : 6948.54194 86873.67989 31257.47691 kin. ener. [Kcal/mol] : 0.15319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-13356.003 E(kin)=1824.962 temperature=125.976 | | Etotal =-15180.965 grad(E)=19.630 E(BOND)=1094.475 E(ANGL)=788.152 | | E(DIHE)=2257.024 E(IMPR)=189.775 E(VDW )=1151.534 E(ELEC)=-20694.610 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=25.783 | | 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 671706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13768.342 E(kin)=1823.206 temperature=125.854 | | Etotal =-15591.549 grad(E)=18.479 E(BOND)=1021.938 E(ANGL)=685.157 | | E(DIHE)=2256.666 E(IMPR)=186.041 E(VDW )=1192.313 E(ELEC)=-20965.689 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=27.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13591.251 E(kin)=1861.364 temperature=128.488 | | Etotal =-15452.615 grad(E)=18.572 E(BOND)=1031.288 E(ANGL)=701.919 | | E(DIHE)=2255.635 E(IMPR)=187.740 E(VDW )=1157.781 E(ELEC)=-20818.616 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=25.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.198 E(kin)=21.883 temperature=1.511 | | Etotal =116.395 grad(E)=0.373 E(BOND)=20.280 E(ANGL)=30.711 | | E(DIHE)=2.762 E(IMPR)=5.655 E(VDW )=24.281 E(ELEC)=93.139 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=2.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13825.138 E(kin)=1823.673 temperature=125.887 | | Etotal =-15648.811 grad(E)=17.834 E(BOND)=1009.896 E(ANGL)=631.791 | | E(DIHE)=2250.984 E(IMPR)=173.996 E(VDW )=1270.468 E(ELEC)=-21016.810 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=23.801 | | 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)=-13801.513 E(kin)=1817.212 temperature=125.441 | | Etotal =-15618.725 grad(E)=18.062 E(BOND)=1004.830 E(ANGL)=661.039 | | E(DIHE)=2247.917 E(IMPR)=182.771 E(VDW )=1234.371 E(ELEC)=-20983.177 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=27.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.307 E(kin)=16.924 temperature=1.168 | | Etotal =18.122 grad(E)=0.172 E(BOND)=12.829 E(ANGL)=11.623 | | E(DIHE)=2.861 E(IMPR)=6.326 E(VDW )=30.273 E(ELEC)=30.590 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=2.919 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13696.382 E(kin)=1839.288 temperature=126.965 | | Etotal =-15535.670 grad(E)=18.317 E(BOND)=1018.059 E(ANGL)=681.479 | | E(DIHE)=2251.776 E(IMPR)=185.256 E(VDW )=1196.076 E(ELEC)=-20900.896 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=26.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.547 E(kin)=29.496 temperature=2.036 | | Etotal =117.628 grad(E)=0.386 E(BOND)=21.516 E(ANGL)=30.934 | | E(DIHE)=4.775 E(IMPR)=6.494 E(VDW )=47.112 E(ELEC)=107.589 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13814.025 E(kin)=1814.712 temperature=125.268 | | Etotal =-15628.737 grad(E)=18.170 E(BOND)=1022.756 E(ANGL)=650.708 | | E(DIHE)=2255.228 E(IMPR)=173.198 E(VDW )=1275.812 E(ELEC)=-21038.280 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=26.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13829.765 E(kin)=1809.475 temperature=124.907 | | Etotal =-15639.240 grad(E)=18.018 E(BOND)=1005.849 E(ANGL)=643.597 | | E(DIHE)=2253.689 E(IMPR)=184.887 E(VDW )=1263.657 E(ELEC)=-21022.041 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=25.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.629 E(kin)=11.850 temperature=0.818 | | Etotal =15.117 grad(E)=0.150 E(BOND)=11.464 E(ANGL)=8.827 | | E(DIHE)=3.905 E(IMPR)=6.199 E(VDW )=7.592 E(ELEC)=14.837 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=1.147 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13740.843 E(kin)=1829.350 temperature=126.279 | | Etotal =-15570.193 grad(E)=18.217 E(BOND)=1013.989 E(ANGL)=668.852 | | E(DIHE)=2252.414 E(IMPR)=185.133 E(VDW )=1218.603 E(ELEC)=-20941.278 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=25.991 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.543 E(kin)=28.711 temperature=1.982 | | Etotal =108.093 grad(E)=0.356 E(BOND)=19.636 E(ANGL)=31.350 | | E(DIHE)=4.593 E(IMPR)=6.400 E(VDW )=50.138 E(ELEC)=105.127 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=2.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13846.066 E(kin)=1816.605 temperature=125.399 | | Etotal =-15662.671 grad(E)=17.911 E(BOND)=991.595 E(ANGL)=655.066 | | E(DIHE)=2239.347 E(IMPR)=194.924 E(VDW )=1273.662 E(ELEC)=-21050.849 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=24.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13826.971 E(kin)=1814.536 temperature=125.256 | | Etotal =-15641.507 grad(E)=18.027 E(BOND)=1000.839 E(ANGL)=651.594 | | E(DIHE)=2251.096 E(IMPR)=183.298 E(VDW )=1247.980 E(ELEC)=-21008.921 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=25.663 | | 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)=10.121 E(kin)=10.546 temperature=0.728 | | Etotal =15.398 grad(E)=0.170 E(BOND)=13.543 E(ANGL)=10.742 | | E(DIHE)=9.293 E(IMPR)=5.976 E(VDW )=21.627 E(ELEC)=23.794 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=1.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13762.375 E(kin)=1825.647 temperature=126.023 | | Etotal =-15588.022 grad(E)=18.170 E(BOND)=1010.701 E(ANGL)=664.537 | | E(DIHE)=2252.084 E(IMPR)=184.674 E(VDW )=1225.947 E(ELEC)=-20958.188 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=25.909 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.332 E(kin)=26.214 temperature=1.810 | | Etotal =98.873 grad(E)=0.330 E(BOND)=19.169 E(ANGL)=28.667 | | E(DIHE)=6.143 E(IMPR)=6.346 E(VDW )=46.520 E(ELEC)=96.375 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=2.212 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.01762 -0.00849 -0.00581 ang. mom. [amu A/ps] :-110432.99907 -11276.00879 24763.87966 kin. ener. [Kcal/mol] : 0.12091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-14161.015 E(kin)=1476.865 temperature=101.947 | | Etotal =-15637.880 grad(E)=18.043 E(BOND)=991.595 E(ANGL)=679.858 | | E(DIHE)=2239.347 E(IMPR)=194.924 E(VDW )=1273.662 E(ELEC)=-21050.849 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=24.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14586.404 E(kin)=1475.839 temperature=101.876 | | Etotal =-16062.242 grad(E)=16.237 E(BOND)=908.812 E(ANGL)=591.034 | | E(DIHE)=2243.862 E(IMPR)=164.152 E(VDW )=1288.707 E(ELEC)=-21288.790 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=23.578 | | 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)=-14418.437 E(kin)=1500.171 temperature=103.556 | | Etotal =-15918.609 grad(E)=16.807 E(BOND)=934.846 E(ANGL)=596.418 | | E(DIHE)=2241.225 E(IMPR)=171.774 E(VDW )=1251.694 E(ELEC)=-21147.578 | | E(HARM)=0.000 E(CDIH)=6.412 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.675 E(kin)=24.340 temperature=1.680 | | Etotal =109.594 grad(E)=0.386 E(BOND)=24.155 E(ANGL)=22.620 | | E(DIHE)=3.444 E(IMPR)=8.947 E(VDW )=25.494 E(ELEC)=82.227 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=1.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14613.620 E(kin)=1462.659 temperature=100.966 | | Etotal =-16076.279 grad(E)=16.208 E(BOND)=928.871 E(ANGL)=561.917 | | E(DIHE)=2241.683 E(IMPR)=165.038 E(VDW )=1305.373 E(ELEC)=-21311.113 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=24.972 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14604.378 E(kin)=1451.746 temperature=100.213 | | Etotal =-16056.124 grad(E)=16.305 E(BOND)=921.526 E(ANGL)=569.514 | | E(DIHE)=2245.579 E(IMPR)=169.970 E(VDW )=1312.454 E(ELEC)=-21304.846 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=24.034 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.373 E(kin)=13.473 temperature=0.930 | | Etotal =13.301 grad(E)=0.182 E(BOND)=25.432 E(ANGL)=10.425 | | E(DIHE)=3.060 E(IMPR)=4.786 E(VDW )=14.109 E(ELEC)=27.878 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=1.490 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14511.408 E(kin)=1475.959 temperature=101.884 | | Etotal =-15987.366 grad(E)=16.556 E(BOND)=928.186 E(ANGL)=582.966 | | E(DIHE)=2243.402 E(IMPR)=170.872 E(VDW )=1282.074 E(ELEC)=-21226.212 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=25.318 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.647 E(kin)=31.197 temperature=2.153 | | Etotal =104.027 grad(E)=0.392 E(BOND)=25.680 E(ANGL)=22.162 | | E(DIHE)=3.918 E(IMPR)=7.231 E(VDW )=36.707 E(ELEC)=99.763 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=2.101 | | 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 674236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14601.505 E(kin)=1470.143 temperature=101.483 | | Etotal =-16071.647 grad(E)=16.192 E(BOND)=886.850 E(ANGL)=574.830 | | E(DIHE)=2246.930 E(IMPR)=159.079 E(VDW )=1249.468 E(ELEC)=-21217.784 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=23.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14622.322 E(kin)=1447.321 temperature=99.907 | | Etotal =-16069.643 grad(E)=16.254 E(BOND)=912.796 E(ANGL)=574.080 | | E(DIHE)=2244.617 E(IMPR)=167.779 E(VDW )=1285.012 E(ELEC)=-21284.250 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=24.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.409 E(kin)=14.825 temperature=1.023 | | Etotal =19.583 grad(E)=0.205 E(BOND)=27.173 E(ANGL)=9.787 | | E(DIHE)=3.315 E(IMPR)=6.370 E(VDW )=29.619 E(ELEC)=49.235 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14548.379 E(kin)=1466.413 temperature=101.225 | | Etotal =-16014.792 grad(E)=16.455 E(BOND)=923.056 E(ANGL)=580.004 | | E(DIHE)=2243.807 E(IMPR)=169.841 E(VDW )=1283.053 E(ELEC)=-21245.558 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=24.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.282 E(kin)=30.072 temperature=2.076 | | Etotal =94.056 grad(E)=0.370 E(BOND)=27.174 E(ANGL)=19.414 | | E(DIHE)=3.772 E(IMPR)=7.107 E(VDW )=34.535 E(ELEC)=90.507 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=2.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14601.374 E(kin)=1444.883 temperature=99.739 | | Etotal =-16046.257 grad(E)=16.341 E(BOND)=912.053 E(ANGL)=587.507 | | E(DIHE)=2247.365 E(IMPR)=159.281 E(VDW )=1254.528 E(ELEC)=-21239.548 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=26.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14607.952 E(kin)=1448.304 temperature=99.975 | | Etotal =-16056.256 grad(E)=16.292 E(BOND)=916.366 E(ANGL)=580.095 | | E(DIHE)=2248.529 E(IMPR)=159.852 E(VDW )=1255.498 E(ELEC)=-21246.326 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=24.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.868 E(kin)=9.752 temperature=0.673 | | Etotal =10.687 grad(E)=0.164 E(BOND)=26.060 E(ANGL)=10.023 | | E(DIHE)=5.322 E(IMPR)=4.831 E(VDW )=7.920 E(ELEC)=25.729 | | E(HARM)=0.000 E(CDIH)=1.116 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14563.272 E(kin)=1461.886 temperature=100.913 | | Etotal =-16025.158 grad(E)=16.414 E(BOND)=921.383 E(ANGL)=580.027 | | E(DIHE)=2244.987 E(IMPR)=167.344 E(VDW )=1276.164 E(ELEC)=-21245.750 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=24.744 | | 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 200 steps ----------------------- | E(kin)+E(total)=105.651 E(kin)=27.632 temperature=1.907 | | Etotal =83.581 grad(E)=0.338 E(BOND)=27.055 E(ANGL)=17.544 | | E(DIHE)=4.683 E(IMPR)=7.901 E(VDW )=32.443 E(ELEC)=79.431 | | E(HARM)=0.000 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=2.066 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.01047 0.00031 -0.01134 ang. mom. [amu A/ps] : 44018.12676 -63041.53684 -8188.52489 kin. ener. [Kcal/mol] : 0.06924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-14971.042 E(kin)=1075.215 temperature=74.221 | | Etotal =-16046.257 grad(E)=16.341 E(BOND)=912.053 E(ANGL)=587.507 | | E(DIHE)=2247.365 E(IMPR)=159.281 E(VDW )=1254.528 E(ELEC)=-21239.548 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=26.913 | | 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 675167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15357.650 E(kin)=1104.256 temperature=76.226 | | Etotal =-16461.905 grad(E)=14.293 E(BOND)=826.764 E(ANGL)=496.929 | | E(DIHE)=2248.688 E(IMPR)=138.713 E(VDW )=1230.660 E(ELEC)=-21430.936 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=21.167 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15214.680 E(kin)=1133.913 temperature=78.273 | | Etotal =-16348.593 grad(E)=14.584 E(BOND)=848.986 E(ANGL)=511.089 | | E(DIHE)=2248.945 E(IMPR)=145.276 E(VDW )=1211.286 E(ELEC)=-21343.809 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=23.940 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.463 E(kin)=27.036 temperature=1.866 | | Etotal =98.515 grad(E)=0.443 E(BOND)=19.073 E(ANGL)=16.910 | | E(DIHE)=4.096 E(IMPR)=8.865 E(VDW )=18.330 E(ELEC)=63.398 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=1.818 | | 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 675443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15425.909 E(kin)=1086.019 temperature=74.967 | | Etotal =-16511.928 grad(E)=13.656 E(BOND)=828.816 E(ANGL)=487.075 | | E(DIHE)=2240.613 E(IMPR)=142.338 E(VDW )=1342.499 E(ELEC)=-21580.879 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=23.823 | | 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)=-15392.938 E(kin)=1093.865 temperature=75.509 | | Etotal =-16486.803 grad(E)=14.037 E(BOND)=828.893 E(ANGL)=492.678 | | E(DIHE)=2243.564 E(IMPR)=142.406 E(VDW )=1312.064 E(ELEC)=-21535.695 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=23.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.983 E(kin)=11.649 temperature=0.804 | | Etotal =19.421 grad(E)=0.223 E(BOND)=12.342 E(ANGL)=9.032 | | E(DIHE)=2.809 E(IMPR)=4.762 E(VDW )=35.637 E(ELEC)=47.638 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=1.818 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15303.809 E(kin)=1113.889 temperature=76.891 | | Etotal =-16417.698 grad(E)=14.310 E(BOND)=838.939 E(ANGL)=501.883 | | E(DIHE)=2246.255 E(IMPR)=143.841 E(VDW )=1261.675 E(ELEC)=-21439.752 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=23.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.835 E(kin)=28.884 temperature=1.994 | | Etotal =99.079 grad(E)=0.445 E(BOND)=18.947 E(ANGL)=16.386 | | E(DIHE)=4.424 E(IMPR)=7.259 E(VDW )=57.811 E(ELEC)=111.128 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=1.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15407.696 E(kin)=1091.360 temperature=75.336 | | Etotal =-16499.056 grad(E)=13.884 E(BOND)=806.227 E(ANGL)=499.802 | | E(DIHE)=2242.204 E(IMPR)=145.062 E(VDW )=1347.687 E(ELEC)=-21563.544 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=19.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15412.476 E(kin)=1084.586 temperature=74.868 | | Etotal =-16497.063 grad(E)=13.968 E(BOND)=831.024 E(ANGL)=488.755 | | E(DIHE)=2243.978 E(IMPR)=146.511 E(VDW )=1344.752 E(ELEC)=-21579.145 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=22.327 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.634 E(kin)=9.433 temperature=0.651 | | Etotal =9.627 grad(E)=0.170 E(BOND)=9.350 E(ANGL)=6.792 | | E(DIHE)=2.385 E(IMPR)=4.871 E(VDW )=4.677 E(ELEC)=8.300 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=1.599 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15340.031 E(kin)=1104.122 temperature=76.217 | | Etotal =-16444.153 grad(E)=14.196 E(BOND)=836.301 E(ANGL)=497.507 | | E(DIHE)=2245.496 E(IMPR)=144.731 E(VDW )=1289.367 E(ELEC)=-21486.216 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=23.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.651 E(kin)=27.869 temperature=1.924 | | Etotal =89.303 grad(E)=0.409 E(BOND)=16.804 E(ANGL)=15.254 | | E(DIHE)=4.012 E(IMPR)=6.680 E(VDW )=61.393 E(ELEC)=112.133 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=1.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15397.031 E(kin)=1077.122 temperature=74.353 | | Etotal =-16474.153 grad(E)=14.189 E(BOND)=815.727 E(ANGL)=511.056 | | E(DIHE)=2235.023 E(IMPR)=155.565 E(VDW )=1340.288 E(ELEC)=-21558.866 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=21.978 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15405.135 E(kin)=1085.216 temperature=74.912 | | Etotal =-16490.350 grad(E)=13.973 E(BOND)=831.200 E(ANGL)=490.386 | | E(DIHE)=2239.273 E(IMPR)=145.940 E(VDW )=1330.444 E(ELEC)=-21556.715 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=24.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.464 E(kin)=8.824 temperature=0.609 | | Etotal =10.206 grad(E)=0.116 E(BOND)=12.657 E(ANGL)=8.695 | | E(DIHE)=3.322 E(IMPR)=4.497 E(VDW )=13.280 E(ELEC)=19.742 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15356.307 E(kin)=1099.395 temperature=75.890 | | Etotal =-16455.702 grad(E)=14.140 E(BOND)=835.026 E(ANGL)=495.727 | | E(DIHE)=2243.940 E(IMPR)=145.033 E(VDW )=1299.636 E(ELEC)=-21503.841 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=23.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.587 E(kin)=25.865 temperature=1.785 | | Etotal =80.047 grad(E)=0.372 E(BOND)=16.022 E(ANGL)=14.245 | | E(DIHE)=4.700 E(IMPR)=6.229 E(VDW )=56.456 E(ELEC)=102.272 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=1.954 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : -0.00698 0.01573 0.00918 ang. mom. [amu A/ps] : 19184.58902 51655.21662 65.58540 kin. ener. [Kcal/mol] : 0.11052 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-15753.673 E(kin)=720.480 temperature=49.734 | | Etotal =-16474.153 grad(E)=14.189 E(BOND)=815.727 E(ANGL)=511.056 | | E(DIHE)=2235.023 E(IMPR)=155.565 E(VDW )=1340.288 E(ELEC)=-21558.866 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=21.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16146.722 E(kin)=738.217 temperature=50.959 | | Etotal =-16884.939 grad(E)=11.652 E(BOND)=752.800 E(ANGL)=422.692 | | E(DIHE)=2241.024 E(IMPR)=125.374 E(VDW )=1345.412 E(ELEC)=-21796.287 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=20.187 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16007.691 E(kin)=772.215 temperature=53.305 | | Etotal =-16779.906 grad(E)=12.111 E(BOND)=758.235 E(ANGL)=429.803 | | E(DIHE)=2238.618 E(IMPR)=130.564 E(VDW )=1314.472 E(ELEC)=-21679.141 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=22.702 | | 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)=120.809 E(kin)=30.099 temperature=2.078 | | Etotal =98.040 grad(E)=0.543 E(BOND)=19.369 E(ANGL)=15.260 | | E(DIHE)=1.471 E(IMPR)=6.875 E(VDW )=23.985 E(ELEC)=77.735 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=1.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16195.941 E(kin)=726.261 temperature=50.133 | | Etotal =-16922.202 grad(E)=11.259 E(BOND)=756.874 E(ANGL)=414.114 | | E(DIHE)=2235.456 E(IMPR)=125.083 E(VDW )=1427.801 E(ELEC)=-21908.185 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=22.799 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16178.873 E(kin)=729.755 temperature=50.374 | | Etotal =-16908.628 grad(E)=11.477 E(BOND)=743.781 E(ANGL)=413.378 | | E(DIHE)=2238.837 E(IMPR)=127.461 E(VDW )=1390.186 E(ELEC)=-21848.583 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=21.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.116 E(kin)=9.880 temperature=0.682 | | Etotal =14.565 grad(E)=0.182 E(BOND)=11.731 E(ANGL)=6.971 | | E(DIHE)=2.089 E(IMPR)=2.795 E(VDW )=30.235 E(ELEC)=41.615 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=1.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16093.282 E(kin)=750.985 temperature=51.840 | | Etotal =-16844.267 grad(E)=11.794 E(BOND)=751.008 E(ANGL)=421.591 | | E(DIHE)=2238.728 E(IMPR)=129.012 E(VDW )=1352.329 E(ELEC)=-21763.862 | | E(HARM)=0.000 E(CDIH)=4.595 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.338 E(kin)=30.863 temperature=2.130 | | Etotal =95.154 grad(E)=0.514 E(BOND)=17.567 E(ANGL)=14.429 | | E(DIHE)=1.810 E(IMPR)=5.473 E(VDW )=46.668 E(ELEC)=105.189 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=1.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16200.817 E(kin)=733.385 temperature=50.625 | | Etotal =-16934.202 grad(E)=11.418 E(BOND)=738.865 E(ANGL)=414.934 | | E(DIHE)=2234.520 E(IMPR)=117.862 E(VDW )=1383.452 E(ELEC)=-21849.100 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=20.131 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16198.843 E(kin)=725.342 temperature=50.070 | | Etotal =-16924.184 grad(E)=11.412 E(BOND)=742.821 E(ANGL)=415.336 | | E(DIHE)=2234.635 E(IMPR)=123.021 E(VDW )=1411.728 E(ELEC)=-21878.395 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=21.690 | | 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)=2.120 E(kin)=6.353 temperature=0.439 | | Etotal =6.411 grad(E)=0.130 E(BOND)=7.951 E(ANGL)=6.956 | | E(DIHE)=1.819 E(IMPR)=3.424 E(VDW )=13.266 E(ELEC)=17.530 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16128.469 E(kin)=742.437 temperature=51.250 | | Etotal =-16870.906 grad(E)=11.667 E(BOND)=748.279 E(ANGL)=419.506 | | E(DIHE)=2237.363 E(IMPR)=127.015 E(VDW )=1372.129 E(ELEC)=-21802.040 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=22.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.874 E(kin)=28.188 temperature=1.946 | | Etotal =86.424 grad(E)=0.463 E(BOND)=15.547 E(ANGL)=12.791 | | E(DIHE)=2.647 E(IMPR)=5.644 E(VDW )=47.902 E(ELEC)=101.951 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=1.612 | | 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 680735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16180.947 E(kin)=708.039 temperature=48.875 | | Etotal =-16888.986 grad(E)=11.840 E(BOND)=750.053 E(ANGL)=430.824 | | E(DIHE)=2230.521 E(IMPR)=128.151 E(VDW )=1351.792 E(ELEC)=-21805.977 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=21.734 | | 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)=-16193.214 E(kin)=721.613 temperature=49.812 | | Etotal =-16914.827 grad(E)=11.447 E(BOND)=741.063 E(ANGL)=416.498 | | E(DIHE)=2235.483 E(IMPR)=119.574 E(VDW )=1346.908 E(ELEC)=-21799.754 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=21.176 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.130 E(kin)=5.268 temperature=0.364 | | Etotal =8.587 grad(E)=0.145 E(BOND)=7.709 E(ANGL)=6.185 | | E(DIHE)=3.260 E(IMPR)=4.031 E(VDW )=19.707 E(ELEC)=23.385 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=1.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16144.655 E(kin)=737.231 temperature=50.890 | | Etotal =-16881.886 grad(E)=11.612 E(BOND)=746.475 E(ANGL)=418.754 | | E(DIHE)=2236.893 E(IMPR)=125.155 E(VDW )=1365.824 E(ELEC)=-21801.468 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=21.882 | | 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 200 steps ----------------------- | E(kin)+E(total)=100.075 E(kin)=26.157 temperature=1.806 | | Etotal =77.344 grad(E)=0.418 E(BOND)=14.349 E(ANGL)=11.575 | | E(DIHE)=2.929 E(IMPR)=6.191 E(VDW )=44.015 E(ELEC)=89.069 | | E(HARM)=0.000 E(CDIH)=0.760 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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 4860 SELRPN: 849 atoms have been selected out of 4860 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 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 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 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 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 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 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= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/ps] : 0.00949 0.00578 0.00589 ang. mom. [amu A/ps] : -23857.22516 -32127.47510 -9793.11984 kin. ener. [Kcal/mol] : 0.04594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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)=-16532.476 E(kin)=356.510 temperature=24.610 | | Etotal =-16888.986 grad(E)=11.840 E(BOND)=750.053 E(ANGL)=430.824 | | E(DIHE)=2230.521 E(IMPR)=128.151 E(VDW )=1351.792 E(ELEC)=-21805.977 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=21.734 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16923.881 E(kin)=377.475 temperature=26.057 | | Etotal =-17301.356 grad(E)=8.214 E(BOND)=658.198 E(ANGL)=338.928 | | E(DIHE)=2228.941 E(IMPR)=101.184 E(VDW )=1409.996 E(ELEC)=-22064.456 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=21.415 | | 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)=-16784.356 E(kin)=409.878 temperature=28.294 | | Etotal =-17194.234 grad(E)=8.897 E(BOND)=668.274 E(ANGL)=353.599 | | E(DIHE)=2232.206 E(IMPR)=106.947 E(VDW )=1351.152 E(ELEC)=-21931.370 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=21.195 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.382 E(kin)=27.902 temperature=1.926 | | Etotal =95.754 grad(E)=0.735 E(BOND)=16.640 E(ANGL)=20.310 | | E(DIHE)=1.559 E(IMPR)=4.796 E(VDW )=29.531 E(ELEC)=83.237 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=1.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16976.473 E(kin)=365.050 temperature=25.199 | | Etotal =-17341.523 grad(E)=7.778 E(BOND)=666.784 E(ANGL)=327.891 | | E(DIHE)=2225.572 E(IMPR)=104.279 E(VDW )=1489.306 E(ELEC)=-22180.593 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=21.119 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16954.892 E(kin)=368.193 temperature=25.416 | | Etotal =-17323.085 grad(E)=8.019 E(BOND)=653.089 E(ANGL)=331.109 | | E(DIHE)=2228.350 E(IMPR)=102.659 E(VDW )=1468.362 E(ELEC)=-22131.914 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=20.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.613 E(kin)=7.401 temperature=0.511 | | Etotal =15.104 grad(E)=0.280 E(BOND)=8.080 E(ANGL)=5.790 | | E(DIHE)=1.847 E(IMPR)=1.969 E(VDW )=25.624 E(ELEC)=39.072 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.409 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16869.624 E(kin)=389.035 temperature=26.855 | | Etotal =-17258.660 grad(E)=8.458 E(BOND)=660.682 E(ANGL)=342.354 | | E(DIHE)=2230.278 E(IMPR)=104.803 E(VDW )=1409.757 E(ELEC)=-22031.642 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=20.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.936 E(kin)=29.173 temperature=2.014 | | Etotal =94.070 grad(E)=0.708 E(BOND)=15.124 E(ANGL)=18.694 | | E(DIHE)=2.577 E(IMPR)=4.247 E(VDW )=64.799 E(ELEC)=119.507 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=1.289 | | 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 683352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16972.558 E(kin)=367.279 temperature=25.353 | | Etotal =-17339.837 grad(E)=7.866 E(BOND)=653.335 E(ANGL)=336.145 | | E(DIHE)=2230.697 E(IMPR)=103.146 E(VDW )=1459.812 E(ELEC)=-22147.495 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=20.072 | | 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)=-16975.547 E(kin)=361.789 temperature=24.974 | | Etotal =-17337.335 grad(E)=7.916 E(BOND)=652.719 E(ANGL)=329.001 | | E(DIHE)=2228.107 E(IMPR)=104.308 E(VDW )=1475.956 E(ELEC)=-22152.045 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=20.737 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.140 E(kin)=4.723 temperature=0.326 | | Etotal =5.613 grad(E)=0.154 E(BOND)=8.501 E(ANGL)=4.509 | | E(DIHE)=1.872 E(IMPR)=2.514 E(VDW )=12.149 E(ELEC)=15.323 | | E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=1.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16904.932 E(kin)=379.953 temperature=26.228 | | Etotal =-17284.885 grad(E)=8.277 E(BOND)=658.027 E(ANGL)=337.903 | | E(DIHE)=2229.554 E(IMPR)=104.638 E(VDW )=1431.823 E(ELEC)=-22071.776 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=20.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.937 E(kin)=27.199 temperature=1.878 | | Etotal =85.355 grad(E)=0.639 E(BOND)=13.808 E(ANGL)=16.715 | | E(DIHE)=2.577 E(IMPR)=3.766 E(VDW )=61.825 E(ELEC)=113.230 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=1.282 | | 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 684226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16947.444 E(kin)=353.585 temperature=24.408 | | Etotal =-17301.028 grad(E)=8.177 E(BOND)=655.610 E(ANGL)=342.953 | | E(DIHE)=2230.228 E(IMPR)=109.461 E(VDW )=1410.849 E(ELEC)=-22075.663 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=20.946 | | 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)=-16963.324 E(kin)=358.840 temperature=24.770 | | Etotal =-17322.164 grad(E)=7.984 E(BOND)=651.114 E(ANGL)=330.959 | | E(DIHE)=2229.414 E(IMPR)=107.457 E(VDW )=1425.552 E(ELEC)=-22092.341 | | E(HARM)=0.000 E(CDIH)=4.747 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.383 E(kin)=2.720 temperature=0.188 | | Etotal =9.048 grad(E)=0.101 E(BOND)=8.795 E(ANGL)=4.536 | | E(DIHE)=0.890 E(IMPR)=1.877 E(VDW )=24.883 E(ELEC)=30.507 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=0.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16919.530 E(kin)=374.675 temperature=25.863 | | Etotal =-17294.204 grad(E)=8.204 E(BOND)=656.299 E(ANGL)=336.167 | | E(DIHE)=2229.519 E(IMPR)=105.343 E(VDW )=1430.256 E(ELEC)=-22076.917 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=20.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.578 E(kin)=25.304 temperature=1.747 | | Etotal =75.797 grad(E)=0.570 E(BOND)=13.088 E(ANGL)=14.957 | | E(DIHE)=2.277 E(IMPR)=3.607 E(VDW )=55.035 E(ELEC)=99.638 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.207 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96882 -17.34087 -3.02432 velocity [A/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= 14580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17301.028 grad(E)=8.177 E(BOND)=655.610 E(ANGL)=342.953 | | E(DIHE)=2230.228 E(IMPR)=109.461 E(VDW )=1410.849 E(ELEC)=-22075.663 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=20.946 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17309.057 grad(E)=7.881 E(BOND)=651.935 E(ANGL)=339.563 | | E(DIHE)=2230.196 E(IMPR)=108.619 E(VDW )=1410.749 E(ELEC)=-22075.653 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=20.953 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17367.931 grad(E)=5.479 E(BOND)=623.870 E(ANGL)=315.018 | | E(DIHE)=2229.956 E(IMPR)=103.257 E(VDW )=1409.947 E(ELEC)=-22075.556 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=21.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.434 grad(E)=4.721 E(BOND)=595.154 E(ANGL)=298.025 | | E(DIHE)=2229.784 E(IMPR)=104.259 E(VDW )=1408.868 E(ELEC)=-22075.370 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=21.178 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.338 grad(E)=7.297 E(BOND)=577.274 E(ANGL)=292.583 | | E(DIHE)=2229.599 E(IMPR)=115.849 E(VDW )=1406.675 E(ELEC)=-22076.136 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=21.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.815 grad(E)=4.196 E(BOND)=581.835 E(ANGL)=293.918 | | E(DIHE)=2229.643 E(IMPR)=100.373 E(VDW )=1407.450 E(ELEC)=-22075.850 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=21.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17462.920 grad(E)=2.408 E(BOND)=571.360 E(ANGL)=287.076 | | E(DIHE)=2229.328 E(IMPR)=95.551 E(VDW )=1405.169 E(ELEC)=-22077.140 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=21.293 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17468.283 grad(E)=2.846 E(BOND)=569.870 E(ANGL)=284.689 | | E(DIHE)=2229.165 E(IMPR)=96.610 E(VDW )=1403.695 E(ELEC)=-22078.047 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=21.331 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17477.342 grad(E)=3.928 E(BOND)=567.064 E(ANGL)=281.496 | | E(DIHE)=2228.961 E(IMPR)=98.693 E(VDW )=1400.924 E(ELEC)=-22080.251 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=21.299 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17478.818 grad(E)=2.752 E(BOND)=567.258 E(ANGL)=281.977 | | E(DIHE)=2228.997 E(IMPR)=95.196 E(VDW )=1401.654 E(ELEC)=-22079.650 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=21.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17490.486 grad(E)=2.308 E(BOND)=564.070 E(ANGL)=279.258 | | E(DIHE)=2229.055 E(IMPR)=93.689 E(VDW )=1399.350 E(ELEC)=-22081.713 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=21.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17490.900 grad(E)=2.762 E(BOND)=563.861 E(ANGL)=278.941 | | E(DIHE)=2229.078 E(IMPR)=94.717 E(VDW )=1398.850 E(ELEC)=-22082.181 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=21.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.715 grad(E)=2.347 E(BOND)=561.483 E(ANGL)=275.657 | | E(DIHE)=2229.112 E(IMPR)=92.868 E(VDW )=1396.093 E(ELEC)=-22085.643 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=21.210 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17505.005 grad(E)=2.701 E(BOND)=561.573 E(ANGL)=275.417 | | E(DIHE)=2229.133 E(IMPR)=93.718 E(VDW )=1395.669 E(ELEC)=-22086.219 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=21.209 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17514.659 grad(E)=3.106 E(BOND)=561.514 E(ANGL)=273.155 | | E(DIHE)=2229.115 E(IMPR)=95.726 E(VDW )=1392.537 E(ELEC)=-22092.148 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=21.238 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17515.507 grad(E)=2.344 E(BOND)=560.954 E(ANGL)=273.264 | | E(DIHE)=2229.106 E(IMPR)=93.354 E(VDW )=1393.175 E(ELEC)=-22090.843 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=21.226 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17526.522 grad(E)=1.822 E(BOND)=561.199 E(ANGL)=270.811 | | E(DIHE)=2229.078 E(IMPR)=91.951 E(VDW )=1391.165 E(ELEC)=-22096.143 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=21.286 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17528.526 grad(E)=2.588 E(BOND)=562.802 E(ANGL)=270.088 | | E(DIHE)=2229.114 E(IMPR)=93.595 E(VDW )=1390.016 E(ELEC)=-22099.547 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=21.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17540.380 grad(E)=3.302 E(BOND)=565.432 E(ANGL)=267.354 | | E(DIHE)=2229.059 E(IMPR)=94.917 E(VDW )=1387.481 E(ELEC)=-22110.381 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=21.563 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17540.476 grad(E)=3.024 E(BOND)=565.027 E(ANGL)=267.410 | | E(DIHE)=2229.059 E(IMPR)=94.143 E(VDW )=1387.657 E(ELEC)=-22109.493 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=21.542 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17550.642 grad(E)=2.708 E(BOND)=567.768 E(ANGL)=266.113 | | E(DIHE)=2229.052 E(IMPR)=94.365 E(VDW )=1385.545 E(ELEC)=-22119.563 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=21.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17550.873 grad(E)=2.324 E(BOND)=567.108 E(ANGL)=266.086 | | E(DIHE)=2229.045 E(IMPR)=93.345 E(VDW )=1385.773 E(ELEC)=-22118.258 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=21.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17559.991 grad(E)=1.464 E(BOND)=566.872 E(ANGL)=264.377 | | E(DIHE)=2229.023 E(IMPR)=91.609 E(VDW )=1384.740 E(ELEC)=-22122.596 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=21.836 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17562.797 grad(E)=1.814 E(BOND)=568.810 E(ANGL)=263.712 | | E(DIHE)=2229.034 E(IMPR)=92.340 E(VDW )=1383.988 E(ELEC)=-22126.670 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=21.923 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17567.622 grad(E)=2.718 E(BOND)=568.824 E(ANGL)=262.740 | | E(DIHE)=2228.941 E(IMPR)=93.798 E(VDW )=1383.124 E(ELEC)=-22130.882 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=21.898 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17568.234 grad(E)=1.983 E(BOND)=568.446 E(ANGL)=262.754 | | E(DIHE)=2228.952 E(IMPR)=92.273 E(VDW )=1383.304 E(ELEC)=-22129.826 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=21.903 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.147 grad(E)=1.685 E(BOND)=567.921 E(ANGL)=262.118 | | E(DIHE)=2228.897 E(IMPR)=91.250 E(VDW )=1382.831 E(ELEC)=-22132.925 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=21.810 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.192 grad(E)=1.837 E(BOND)=567.986 E(ANGL)=262.126 | | E(DIHE)=2228.894 E(IMPR)=91.468 E(VDW )=1382.799 E(ELEC)=-22133.221 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=21.802 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17581.288 grad(E)=1.408 E(BOND)=566.519 E(ANGL)=261.678 | | E(DIHE)=2228.678 E(IMPR)=90.404 E(VDW )=1382.716 E(ELEC)=-22136.896 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=21.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17582.555 grad(E)=1.986 E(BOND)=566.437 E(ANGL)=262.023 | | E(DIHE)=2228.571 E(IMPR)=91.315 E(VDW )=1382.791 E(ELEC)=-22139.234 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=21.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17587.692 grad(E)=2.625 E(BOND)=565.124 E(ANGL)=262.650 | | E(DIHE)=2228.484 E(IMPR)=93.193 E(VDW )=1383.613 E(ELEC)=-22146.085 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=21.453 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17588.591 grad(E)=1.811 E(BOND)=564.997 E(ANGL)=262.191 | | E(DIHE)=2228.497 E(IMPR)=91.210 E(VDW )=1383.315 E(ELEC)=-22144.181 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=21.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17593.293 grad(E)=1.624 E(BOND)=563.624 E(ANGL)=261.705 | | E(DIHE)=2228.496 E(IMPR)=91.134 E(VDW )=1384.123 E(ELEC)=-22147.608 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=21.416 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17593.311 grad(E)=1.527 E(BOND)=563.627 E(ANGL)=261.698 | | E(DIHE)=2228.494 E(IMPR)=90.971 E(VDW )=1384.069 E(ELEC)=-22147.410 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=21.420 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.399 grad(E)=1.650 E(BOND)=562.839 E(ANGL)=260.713 | | E(DIHE)=2228.278 E(IMPR)=91.212 E(VDW )=1384.877 E(ELEC)=-22149.519 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=21.343 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.419 grad(E)=1.522 E(BOND)=562.853 E(ANGL)=260.758 | | E(DIHE)=2228.293 E(IMPR)=91.021 E(VDW )=1384.811 E(ELEC)=-22149.360 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=21.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17600.188 grad(E)=1.180 E(BOND)=562.321 E(ANGL)=259.689 | | E(DIHE)=2227.966 E(IMPR)=90.966 E(VDW )=1385.718 E(ELEC)=-22151.997 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=21.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17600.385 grad(E)=1.454 E(BOND)=562.352 E(ANGL)=259.497 | | E(DIHE)=2227.881 E(IMPR)=91.499 E(VDW )=1385.999 E(ELEC)=-22152.751 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=21.189 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.629 grad(E)=1.062 E(BOND)=562.224 E(ANGL)=258.962 | | E(DIHE)=2227.586 E(IMPR)=90.844 E(VDW )=1387.196 E(ELEC)=-22157.421 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=21.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.941 grad(E)=1.519 E(BOND)=563.108 E(ANGL)=259.210 | | E(DIHE)=2227.377 E(IMPR)=91.381 E(VDW )=1388.290 E(ELEC)=-22161.186 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=20.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17608.515 grad(E)=3.347 E(BOND)=565.505 E(ANGL)=259.988 | | E(DIHE)=2227.723 E(IMPR)=94.833 E(VDW )=1391.474 E(ELEC)=-22172.475 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=20.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-17610.666 grad(E)=1.785 E(BOND)=564.007 E(ANGL)=259.355 | | E(DIHE)=2227.558 E(IMPR)=91.394 E(VDW )=1390.025 E(ELEC)=-22167.611 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=20.707 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17615.018 grad(E)=1.229 E(BOND)=565.375 E(ANGL)=259.517 | | E(DIHE)=2227.737 E(IMPR)=90.535 E(VDW )=1391.926 E(ELEC)=-22174.471 | | E(HARM)=0.000 E(CDIH)=3.804 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17615.144 grad(E)=1.432 E(BOND)=565.845 E(ANGL)=259.675 | | E(DIHE)=2227.778 E(IMPR)=90.754 E(VDW )=1392.335 E(ELEC)=-22175.854 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=20.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.634 grad(E)=1.218 E(BOND)=566.578 E(ANGL)=259.161 | | E(DIHE)=2227.725 E(IMPR)=90.207 E(VDW )=1394.031 E(ELEC)=-22180.554 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=20.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17618.792 grad(E)=1.492 E(BOND)=566.932 E(ANGL)=259.121 | | E(DIHE)=2227.717 E(IMPR)=90.527 E(VDW )=1394.499 E(ELEC)=-22181.787 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=20.436 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.001 grad(E)=1.550 E(BOND)=567.893 E(ANGL)=258.493 | | E(DIHE)=2227.715 E(IMPR)=90.192 E(VDW )=1396.770 E(ELEC)=-22187.305 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=20.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17622.049 grad(E)=1.374 E(BOND)=567.700 E(ANGL)=258.506 | | E(DIHE)=2227.713 E(IMPR)=90.000 E(VDW )=1396.516 E(ELEC)=-22186.714 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=20.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.150 grad(E)=1.104 E(BOND)=567.943 E(ANGL)=258.086 | | E(DIHE)=2227.610 E(IMPR)=89.682 E(VDW )=1398.425 E(ELEC)=-22191.135 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=20.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.199 grad(E)=1.246 E(BOND)=568.062 E(ANGL)=258.081 | | E(DIHE)=2227.599 E(IMPR)=89.871 E(VDW )=1398.705 E(ELEC)=-22191.759 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=20.385 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17627.832 grad(E)=1.244 E(BOND)=568.086 E(ANGL)=258.219 | | E(DIHE)=2227.557 E(IMPR)=89.969 E(VDW )=1400.647 E(ELEC)=-22196.531 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=20.406 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17627.832 grad(E)=1.265 E(BOND)=568.096 E(ANGL)=258.228 | | E(DIHE)=2227.556 E(IMPR)=89.997 E(VDW )=1400.681 E(ELEC)=-22196.612 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=20.406 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17630.828 grad(E)=1.059 E(BOND)=567.989 E(ANGL)=258.562 | | E(DIHE)=2227.496 E(IMPR)=89.741 E(VDW )=1402.678 E(ELEC)=-22201.474 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=20.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17630.886 grad(E)=1.210 E(BOND)=568.067 E(ANGL)=258.678 | | E(DIHE)=2227.490 E(IMPR)=89.942 E(VDW )=1403.007 E(ELEC)=-22202.246 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=20.421 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17634.263 grad(E)=1.017 E(BOND)=567.107 E(ANGL)=258.702 | | E(DIHE)=2227.310 E(IMPR)=89.499 E(VDW )=1405.144 E(ELEC)=-22206.179 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=20.384 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17634.415 grad(E)=1.244 E(BOND)=567.082 E(ANGL)=258.846 | | E(DIHE)=2227.270 E(IMPR)=89.704 E(VDW )=1405.731 E(ELEC)=-22207.210 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=20.377 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17634.953 grad(E)=2.393 E(BOND)=565.790 E(ANGL)=258.948 | | E(DIHE)=2227.060 E(IMPR)=91.650 E(VDW )=1408.623 E(ELEC)=-22211.160 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=20.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17636.326 grad(E)=1.162 E(BOND)=566.111 E(ANGL)=258.707 | | E(DIHE)=2227.150 E(IMPR)=89.652 E(VDW )=1407.264 E(ELEC)=-22209.350 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=20.365 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17638.417 grad(E)=0.800 E(BOND)=565.199 E(ANGL)=258.496 | | E(DIHE)=2227.116 E(IMPR)=89.399 E(VDW )=1408.635 E(ELEC)=-22211.352 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=20.367 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17638.566 grad(E)=0.999 E(BOND)=565.041 E(ANGL)=258.529 | | E(DIHE)=2227.107 E(IMPR)=89.597 E(VDW )=1409.125 E(ELEC)=-22212.046 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=20.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17640.229 grad(E)=1.163 E(BOND)=565.137 E(ANGL)=258.574 | | E(DIHE)=2227.177 E(IMPR)=89.765 E(VDW )=1410.368 E(ELEC)=-22215.348 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=20.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17640.230 grad(E)=1.167 E(BOND)=565.138 E(ANGL)=258.575 | | E(DIHE)=2227.177 E(IMPR)=89.769 E(VDW )=1410.372 E(ELEC)=-22215.360 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=20.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.125 grad(E)=0.868 E(BOND)=565.923 E(ANGL)=258.728 | | E(DIHE)=2227.238 E(IMPR)=89.594 E(VDW )=1411.601 E(ELEC)=-22219.435 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=20.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17642.162 grad(E)=0.990 E(BOND)=566.110 E(ANGL)=258.792 | | E(DIHE)=2227.250 E(IMPR)=89.721 E(VDW )=1411.805 E(ELEC)=-22220.093 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=20.498 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17644.232 grad(E)=0.717 E(BOND)=566.387 E(ANGL)=258.733 | | E(DIHE)=2227.101 E(IMPR)=89.661 E(VDW )=1412.867 E(ELEC)=-22223.327 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=20.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-17644.883 grad(E)=1.036 E(BOND)=567.084 E(ANGL)=258.945 | | E(DIHE)=2226.975 E(IMPR)=90.149 E(VDW )=1413.931 E(ELEC)=-22226.420 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=20.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17646.320 grad(E)=1.735 E(BOND)=566.812 E(ANGL)=259.284 | | E(DIHE)=2226.638 E(IMPR)=90.740 E(VDW )=1416.383 E(ELEC)=-22230.559 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=20.627 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17646.732 grad(E)=1.131 E(BOND)=566.727 E(ANGL)=259.063 | | E(DIHE)=2226.739 E(IMPR)=89.998 E(VDW )=1415.575 E(ELEC)=-22229.233 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=20.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17648.541 grad(E)=0.995 E(BOND)=566.440 E(ANGL)=259.301 | | E(DIHE)=2226.692 E(IMPR)=89.686 E(VDW )=1417.142 E(ELEC)=-22232.075 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=20.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17648.542 grad(E)=0.974 E(BOND)=566.436 E(ANGL)=259.291 | | E(DIHE)=2226.693 E(IMPR)=89.670 E(VDW )=1417.109 E(ELEC)=-22232.016 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=20.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17650.062 grad(E)=0.938 E(BOND)=566.721 E(ANGL)=259.367 | | E(DIHE)=2226.762 E(IMPR)=89.619 E(VDW )=1418.177 E(ELEC)=-22235.003 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=20.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17650.088 grad(E)=1.070 E(BOND)=566.804 E(ANGL)=259.401 | | E(DIHE)=2226.775 E(IMPR)=89.742 E(VDW )=1418.344 E(ELEC)=-22235.454 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=20.574 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17651.835 grad(E)=0.795 E(BOND)=567.555 E(ANGL)=259.556 | | E(DIHE)=2226.823 E(IMPR)=89.523 E(VDW )=1419.582 E(ELEC)=-22239.255 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=20.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17651.865 grad(E)=0.899 E(BOND)=567.720 E(ANGL)=259.614 | | E(DIHE)=2226.833 E(IMPR)=89.619 E(VDW )=1419.773 E(ELEC)=-22239.819 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=20.510 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17653.541 grad(E)=0.706 E(BOND)=567.648 E(ANGL)=259.504 | | E(DIHE)=2226.824 E(IMPR)=89.555 E(VDW )=1421.028 E(ELEC)=-22242.428 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=20.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17653.757 grad(E)=0.962 E(BOND)=567.794 E(ANGL)=259.558 | | E(DIHE)=2226.829 E(IMPR)=89.821 E(VDW )=1421.688 E(ELEC)=-22243.755 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=20.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17654.835 grad(E)=1.466 E(BOND)=567.215 E(ANGL)=259.140 | | E(DIHE)=2226.798 E(IMPR)=90.572 E(VDW )=1423.803 E(ELEC)=-22246.458 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=20.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17655.080 grad(E)=0.983 E(BOND)=567.293 E(ANGL)=259.202 | | E(DIHE)=2226.804 E(IMPR)=89.957 E(VDW )=1423.154 E(ELEC)=-22245.646 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=20.355 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17656.722 grad(E)=0.676 E(BOND)=566.647 E(ANGL)=258.497 | | E(DIHE)=2226.750 E(IMPR)=89.865 E(VDW )=1424.621 E(ELEC)=-22247.137 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=20.297 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17656.824 grad(E)=0.834 E(BOND)=566.553 E(ANGL)=258.348 | | E(DIHE)=2226.738 E(IMPR)=90.041 E(VDW )=1425.102 E(ELEC)=-22247.611 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=20.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17658.364 grad(E)=0.682 E(BOND)=566.548 E(ANGL)=257.893 | | E(DIHE)=2226.767 E(IMPR)=89.855 E(VDW )=1426.511 E(ELEC)=-22249.965 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=20.226 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17658.447 grad(E)=0.846 E(BOND)=566.655 E(ANGL)=257.833 | | E(DIHE)=2226.783 E(IMPR)=89.962 E(VDW )=1426.933 E(ELEC)=-22250.651 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=20.211 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17658.963 grad(E)=1.594 E(BOND)=567.279 E(ANGL)=258.154 | | E(DIHE)=2226.679 E(IMPR)=90.415 E(VDW )=1429.037 E(ELEC)=-22254.558 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=20.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17659.412 grad(E)=0.884 E(BOND)=566.919 E(ANGL)=257.952 | | E(DIHE)=2226.718 E(IMPR)=89.774 E(VDW )=1428.172 E(ELEC)=-22252.975 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=20.179 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17660.557 grad(E)=0.664 E(BOND)=567.115 E(ANGL)=258.292 | | E(DIHE)=2226.584 E(IMPR)=89.331 E(VDW )=1429.583 E(ELEC)=-22255.426 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=20.161 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17660.599 grad(E)=0.791 E(BOND)=567.214 E(ANGL)=258.404 | | E(DIHE)=2226.556 E(IMPR)=89.354 E(VDW )=1429.914 E(ELEC)=-22255.992 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=20.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17661.730 grad(E)=0.707 E(BOND)=567.188 E(ANGL)=258.438 | | E(DIHE)=2226.430 E(IMPR)=89.088 E(VDW )=1431.358 E(ELEC)=-22258.186 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=20.171 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17661.772 grad(E)=0.852 E(BOND)=567.231 E(ANGL)=258.477 | | E(DIHE)=2226.402 E(IMPR)=89.157 E(VDW )=1431.698 E(ELEC)=-22258.694 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=20.175 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17663.040 grad(E)=0.702 E(BOND)=567.309 E(ANGL)=258.228 | | E(DIHE)=2226.336 E(IMPR)=88.839 E(VDW )=1433.575 E(ELEC)=-22261.413 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=20.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17663.048 grad(E)=0.761 E(BOND)=567.341 E(ANGL)=258.222 | | E(DIHE)=2226.331 E(IMPR)=88.869 E(VDW )=1433.744 E(ELEC)=-22261.654 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=20.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17664.355 grad(E)=0.615 E(BOND)=567.665 E(ANGL)=258.162 | | E(DIHE)=2226.435 E(IMPR)=88.468 E(VDW )=1435.372 E(ELEC)=-22264.650 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=20.247 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17664.468 grad(E)=0.802 E(BOND)=567.910 E(ANGL)=258.214 | | E(DIHE)=2226.482 E(IMPR)=88.486 E(VDW )=1436.025 E(ELEC)=-22265.827 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=20.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17664.988 grad(E)=1.463 E(BOND)=568.889 E(ANGL)=258.604 | | E(DIHE)=2226.343 E(IMPR)=89.215 E(VDW )=1438.577 E(ELEC)=-22270.765 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=20.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17665.337 grad(E)=0.840 E(BOND)=568.426 E(ANGL)=258.395 | | E(DIHE)=2226.394 E(IMPR)=88.539 E(VDW )=1437.576 E(ELEC)=-22268.852 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=20.273 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17666.431 grad(E)=0.551 E(BOND)=568.958 E(ANGL)=258.656 | | E(DIHE)=2226.181 E(IMPR)=88.460 E(VDW )=1439.204 E(ELEC)=-22271.969 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=20.286 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17666.510 grad(E)=0.683 E(BOND)=569.233 E(ANGL)=258.802 | | E(DIHE)=2226.111 E(IMPR)=88.569 E(VDW )=1439.781 E(ELEC)=-22273.058 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=20.291 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17667.486 grad(E)=0.669 E(BOND)=569.324 E(ANGL)=258.396 | | E(DIHE)=2226.044 E(IMPR)=88.507 E(VDW )=1441.250 E(ELEC)=-22275.161 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=20.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17667.556 grad(E)=0.871 E(BOND)=569.420 E(ANGL)=258.297 | | E(DIHE)=2226.024 E(IMPR)=88.636 E(VDW )=1441.768 E(ELEC)=-22275.892 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=20.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17668.454 grad(E)=0.848 E(BOND)=569.505 E(ANGL)=257.622 | | E(DIHE)=2225.990 E(IMPR)=88.624 E(VDW )=1443.717 E(ELEC)=-22278.274 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=20.373 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17668.472 grad(E)=0.735 E(BOND)=569.471 E(ANGL)=257.689 | | E(DIHE)=2225.993 E(IMPR)=88.542 E(VDW )=1443.471 E(ELEC)=-22277.978 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=20.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17669.457 grad(E)=0.507 E(BOND)=569.235 E(ANGL)=257.354 | | E(DIHE)=2225.950 E(IMPR)=88.412 E(VDW )=1444.654 E(ELEC)=-22279.376 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=20.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17669.799 grad(E)=0.696 E(BOND)=569.200 E(ANGL)=257.136 | | E(DIHE)=2225.913 E(IMPR)=88.575 E(VDW )=1445.897 E(ELEC)=-22280.815 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=20.408 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17670.831 grad(E)=0.878 E(BOND)=569.018 E(ANGL)=257.356 | | E(DIHE)=2225.989 E(IMPR)=88.437 E(VDW )=1448.034 E(ELEC)=-22283.847 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17670.850 grad(E)=0.770 E(BOND)=569.007 E(ANGL)=257.306 | | E(DIHE)=2225.979 E(IMPR)=88.377 E(VDW )=1447.777 E(ELEC)=-22283.490 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=20.440 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17671.609 grad(E)=0.940 E(BOND)=568.874 E(ANGL)=257.611 | | E(DIHE)=2226.072 E(IMPR)=88.289 E(VDW )=1449.595 E(ELEC)=-22286.296 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=20.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17671.672 grad(E)=0.717 E(BOND)=568.864 E(ANGL)=257.517 | | E(DIHE)=2226.051 E(IMPR)=88.156 E(VDW )=1449.197 E(ELEC)=-22285.690 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=20.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17672.528 grad(E)=0.634 E(BOND)=568.632 E(ANGL)=257.585 | | E(DIHE)=2226.024 E(IMPR)=87.923 E(VDW )=1450.409 E(ELEC)=-22287.450 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=20.532 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17672.563 grad(E)=0.770 E(BOND)=568.616 E(ANGL)=257.629 | | E(DIHE)=2226.019 E(IMPR)=87.964 E(VDW )=1450.712 E(ELEC)=-22287.884 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=20.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17673.313 grad(E)=0.792 E(BOND)=568.436 E(ANGL)=257.705 | | E(DIHE)=2225.942 E(IMPR)=87.934 E(VDW )=1452.142 E(ELEC)=-22289.892 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=20.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17673.332 grad(E)=0.675 E(BOND)=568.440 E(ANGL)=257.680 | | E(DIHE)=2225.951 E(IMPR)=87.857 E(VDW )=1451.944 E(ELEC)=-22289.617 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=20.567 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17674.189 grad(E)=0.487 E(BOND)=568.308 E(ANGL)=257.713 | | E(DIHE)=2225.886 E(IMPR)=87.763 E(VDW )=1452.877 E(ELEC)=-22291.035 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=20.539 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17674.407 grad(E)=0.691 E(BOND)=568.353 E(ANGL)=257.835 | | E(DIHE)=2225.837 E(IMPR)=87.893 E(VDW )=1453.652 E(ELEC)=-22292.191 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=20.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17675.085 grad(E)=1.080 E(BOND)=568.809 E(ANGL)=258.177 | | E(DIHE)=2225.592 E(IMPR)=88.367 E(VDW )=1455.428 E(ELEC)=-22295.577 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=20.429 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17675.192 grad(E)=0.766 E(BOND)=568.636 E(ANGL)=258.049 | | E(DIHE)=2225.657 E(IMPR)=88.047 E(VDW )=1454.944 E(ELEC)=-22294.667 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=20.452 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17676.098 grad(E)=0.544 E(BOND)=569.168 E(ANGL)=258.125 | | E(DIHE)=2225.510 E(IMPR)=88.105 E(VDW )=1456.292 E(ELEC)=-22297.481 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=20.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17676.121 grad(E)=0.628 E(BOND)=569.300 E(ANGL)=258.163 | | E(DIHE)=2225.484 E(IMPR)=88.190 E(VDW )=1456.542 E(ELEC)=-22297.994 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=20.384 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17676.987 grad(E)=0.471 E(BOND)=569.585 E(ANGL)=258.090 | | E(DIHE)=2225.429 E(IMPR)=88.107 E(VDW )=1457.567 E(ELEC)=-22299.931 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=20.357 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17677.139 grad(E)=0.658 E(BOND)=569.881 E(ANGL)=258.116 | | E(DIHE)=2225.399 E(IMPR)=88.231 E(VDW )=1458.223 E(ELEC)=-22301.147 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=20.340 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17677.673 grad(E)=1.123 E(BOND)=570.100 E(ANGL)=257.918 | | E(DIHE)=2225.449 E(IMPR)=88.459 E(VDW )=1459.835 E(ELEC)=-22303.464 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=20.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17677.829 grad(E)=0.731 E(BOND)=569.973 E(ANGL)=257.943 | | E(DIHE)=2225.430 E(IMPR)=88.165 E(VDW )=1459.310 E(ELEC)=-22302.720 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=20.315 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17678.620 grad(E)=0.564 E(BOND)=569.995 E(ANGL)=257.840 | | E(DIHE)=2225.458 E(IMPR)=87.989 E(VDW )=1460.324 E(ELEC)=-22304.209 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=20.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17678.637 grad(E)=0.648 E(BOND)=570.028 E(ANGL)=257.839 | | E(DIHE)=2225.464 E(IMPR)=88.026 E(VDW )=1460.501 E(ELEC)=-22304.464 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=20.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17679.384 grad(E)=0.609 E(BOND)=570.162 E(ANGL)=257.730 | | E(DIHE)=2225.412 E(IMPR)=88.038 E(VDW )=1461.429 E(ELEC)=-22306.133 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=20.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17679.407 grad(E)=0.724 E(BOND)=570.218 E(ANGL)=257.724 | | E(DIHE)=2225.402 E(IMPR)=88.124 E(VDW )=1461.628 E(ELEC)=-22306.484 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=20.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17680.204 grad(E)=0.652 E(BOND)=570.517 E(ANGL)=257.592 | | E(DIHE)=2225.348 E(IMPR)=88.062 E(VDW )=1462.834 E(ELEC)=-22308.563 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=20.193 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17680.205 grad(E)=0.675 E(BOND)=570.534 E(ANGL)=257.591 | | E(DIHE)=2225.346 E(IMPR)=88.076 E(VDW )=1462.879 E(ELEC)=-22308.639 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=20.192 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17680.993 grad(E)=0.566 E(BOND)=570.595 E(ANGL)=257.450 | | E(DIHE)=2225.278 E(IMPR)=87.975 E(VDW )=1464.057 E(ELEC)=-22310.341 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=20.184 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17681.009 grad(E)=0.651 E(BOND)=570.631 E(ANGL)=257.444 | | E(DIHE)=2225.268 E(IMPR)=88.023 E(VDW )=1464.257 E(ELEC)=-22310.624 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=20.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17681.691 grad(E)=0.711 E(BOND)=570.310 E(ANGL)=257.187 | | E(DIHE)=2225.223 E(IMPR)=88.185 E(VDW )=1465.592 E(ELEC)=-22312.118 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=20.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17681.697 grad(E)=0.647 E(BOND)=570.324 E(ANGL)=257.200 | | E(DIHE)=2225.227 E(IMPR)=88.131 E(VDW )=1465.475 E(ELEC)=-22311.989 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=20.187 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17682.418 grad(E)=0.544 E(BOND)=569.924 E(ANGL)=257.067 | | E(DIHE)=2225.218 E(IMPR)=87.939 E(VDW )=1466.643 E(ELEC)=-22313.132 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=20.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17682.422 grad(E)=0.582 E(BOND)=569.906 E(ANGL)=257.065 | | E(DIHE)=2225.218 E(IMPR)=87.953 E(VDW )=1466.731 E(ELEC)=-22313.216 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=20.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17683.039 grad(E)=0.696 E(BOND)=569.785 E(ANGL)=257.161 | | E(DIHE)=2225.153 E(IMPR)=87.843 E(VDW )=1467.800 E(ELEC)=-22314.753 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=20.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17683.041 grad(E)=0.732 E(BOND)=569.785 E(ANGL)=257.171 | | E(DIHE)=2225.150 E(IMPR)=87.856 E(VDW )=1467.858 E(ELEC)=-22314.835 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=20.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17683.708 grad(E)=0.521 E(BOND)=569.904 E(ANGL)=257.447 | | E(DIHE)=2225.071 E(IMPR)=87.702 E(VDW )=1468.980 E(ELEC)=-22316.829 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=20.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17683.712 grad(E)=0.561 E(BOND)=569.925 E(ANGL)=257.478 | | E(DIHE)=2225.065 E(IMPR)=87.720 E(VDW )=1469.074 E(ELEC)=-22316.994 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=20.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17684.331 grad(E)=0.406 E(BOND)=569.895 E(ANGL)=257.623 | | E(DIHE)=2225.043 E(IMPR)=87.625 E(VDW )=1469.815 E(ELEC)=-22318.336 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=20.301 | | 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= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17684.643 grad(E)=0.575 E(BOND)=570.049 E(ANGL)=257.941 | | E(DIHE)=2225.016 E(IMPR)=87.689 E(VDW )=1470.848 E(ELEC)=-22320.170 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=20.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-17685.098 grad(E)=1.036 E(BOND)=570.002 E(ANGL)=257.807 | | E(DIHE)=2224.986 E(IMPR)=88.095 E(VDW )=1472.569 E(ELEC)=-22322.554 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=20.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17685.259 grad(E)=0.657 E(BOND)=569.957 E(ANGL)=257.812 | | E(DIHE)=2224.994 E(IMPR)=87.757 E(VDW )=1471.981 E(ELEC)=-22321.749 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=20.343 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17685.893 grad(E)=0.567 E(BOND)=569.867 E(ANGL)=257.527 | | E(DIHE)=2224.972 E(IMPR)=87.750 E(VDW )=1473.129 E(ELEC)=-22323.157 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=20.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17685.893 grad(E)=0.583 E(BOND)=569.868 E(ANGL)=257.521 | | E(DIHE)=2224.971 E(IMPR)=87.760 E(VDW )=1473.163 E(ELEC)=-22323.198 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=20.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17686.522 grad(E)=0.457 E(BOND)=569.926 E(ANGL)=257.514 | | E(DIHE)=2224.879 E(IMPR)=87.680 E(VDW )=1474.093 E(ELEC)=-22324.648 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=20.346 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17686.567 grad(E)=0.582 E(BOND)=569.989 E(ANGL)=257.538 | | E(DIHE)=2224.849 E(IMPR)=87.748 E(VDW )=1474.421 E(ELEC)=-22325.152 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=20.346 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17687.072 grad(E)=0.759 E(BOND)=570.435 E(ANGL)=257.927 | | E(DIHE)=2224.721 E(IMPR)=87.881 E(VDW )=1475.646 E(ELEC)=-22327.720 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=20.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17687.105 grad(E)=0.596 E(BOND)=570.320 E(ANGL)=257.832 | | E(DIHE)=2224.745 E(IMPR)=87.770 E(VDW )=1475.400 E(ELEC)=-22327.210 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=20.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17687.701 grad(E)=0.532 E(BOND)=570.710 E(ANGL)=258.113 | | E(DIHE)=2224.642 E(IMPR)=87.639 E(VDW )=1476.417 E(ELEC)=-22329.270 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=20.357 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17687.709 grad(E)=0.592 E(BOND)=570.773 E(ANGL)=258.157 | | E(DIHE)=2224.630 E(IMPR)=87.660 E(VDW )=1476.541 E(ELEC)=-22329.519 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=20.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17688.190 grad(E)=0.735 E(BOND)=570.942 E(ANGL)=258.030 | | E(DIHE)=2224.545 E(IMPR)=87.769 E(VDW )=1477.689 E(ELEC)=-22331.235 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=20.355 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17688.207 grad(E)=0.612 E(BOND)=570.898 E(ANGL)=258.039 | | E(DIHE)=2224.558 E(IMPR)=87.689 E(VDW )=1477.506 E(ELEC)=-22330.965 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=20.356 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17688.825 grad(E)=0.425 E(BOND)=570.755 E(ANGL)=257.664 | | E(DIHE)=2224.538 E(IMPR)=87.674 E(VDW )=1478.471 E(ELEC)=-22331.984 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=20.330 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17688.863 grad(E)=0.525 E(BOND)=570.751 E(ANGL)=257.574 | | E(DIHE)=2224.534 E(IMPR)=87.748 E(VDW )=1478.776 E(ELEC)=-22332.302 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=20.322 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17689.493 grad(E)=0.414 E(BOND)=570.496 E(ANGL)=257.384 | | E(DIHE)=2224.469 E(IMPR)=87.601 E(VDW )=1479.764 E(ELEC)=-22333.204 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=20.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17689.563 grad(E)=0.553 E(BOND)=570.443 E(ANGL)=257.338 | | E(DIHE)=2224.442 E(IMPR)=87.637 E(VDW )=1480.224 E(ELEC)=-22333.618 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=20.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17689.916 grad(E)=0.949 E(BOND)=570.600 E(ANGL)=257.676 | | E(DIHE)=2224.263 E(IMPR)=87.681 E(VDW )=1481.725 E(ELEC)=-22335.751 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=20.179 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17690.031 grad(E)=0.608 E(BOND)=570.503 E(ANGL)=257.535 | | E(DIHE)=2224.321 E(IMPR)=87.515 E(VDW )=1481.225 E(ELEC)=-22335.046 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=20.203 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17690.521 grad(E)=0.484 E(BOND)=570.713 E(ANGL)=257.913 | | E(DIHE)=2224.183 E(IMPR)=87.375 E(VDW )=1482.153 E(ELEC)=-22336.734 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=20.149 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17690.522 grad(E)=0.507 E(BOND)=570.728 E(ANGL)=257.935 | | E(DIHE)=2224.177 E(IMPR)=87.383 E(VDW )=1482.198 E(ELEC)=-22336.815 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=20.147 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17691.005 grad(E)=0.375 E(BOND)=570.758 E(ANGL)=258.075 | | E(DIHE)=2224.155 E(IMPR)=87.206 E(VDW )=1482.857 E(ELEC)=-22337.908 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=20.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17691.114 grad(E)=0.533 E(BOND)=570.856 E(ANGL)=258.228 | | E(DIHE)=2224.140 E(IMPR)=87.192 E(VDW )=1483.355 E(ELEC)=-22338.724 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=20.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17691.422 grad(E)=0.830 E(BOND)=570.817 E(ANGL)=258.181 | | E(DIHE)=2224.188 E(IMPR)=87.388 E(VDW )=1484.487 E(ELEC)=-22340.240 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=20.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17691.514 grad(E)=0.535 E(BOND)=570.798 E(ANGL)=258.176 | | E(DIHE)=2224.171 E(IMPR)=87.190 E(VDW )=1484.118 E(ELEC)=-22339.750 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=20.026 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17692.026 grad(E)=0.388 E(BOND)=570.741 E(ANGL)=258.000 | | E(DIHE)=2224.112 E(IMPR)=87.209 E(VDW )=1484.879 E(ELEC)=-22340.668 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=19.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17692.069 grad(E)=0.497 E(BOND)=570.767 E(ANGL)=257.961 | | E(DIHE)=2224.090 E(IMPR)=87.287 E(VDW )=1485.179 E(ELEC)=-22341.024 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=19.955 | | 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 685173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17692.498 grad(E)=0.612 E(BOND)=571.106 E(ANGL)=257.789 | | E(DIHE)=2224.036 E(IMPR)=87.513 E(VDW )=1486.126 E(ELEC)=-22342.679 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=19.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17692.503 grad(E)=0.549 E(BOND)=571.063 E(ANGL)=257.800 | | E(DIHE)=2224.041 E(IMPR)=87.459 E(VDW )=1486.031 E(ELEC)=-22342.514 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=19.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17693.022 grad(E)=0.392 E(BOND)=571.525 E(ANGL)=257.741 | | E(DIHE)=2224.081 E(IMPR)=87.496 E(VDW )=1486.881 E(ELEC)=-22344.361 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=19.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17693.043 grad(E)=0.468 E(BOND)=571.670 E(ANGL)=257.746 | | E(DIHE)=2224.092 E(IMPR)=87.556 E(VDW )=1487.092 E(ELEC)=-22344.814 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=19.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17693.553 grad(E)=0.411 E(BOND)=571.738 E(ANGL)=257.712 | | E(DIHE)=2224.154 E(IMPR)=87.372 E(VDW )=1487.841 E(ELEC)=-22345.998 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=19.866 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17693.601 grad(E)=0.549 E(BOND)=571.815 E(ANGL)=257.727 | | E(DIHE)=2224.182 E(IMPR)=87.373 E(VDW )=1488.155 E(ELEC)=-22346.488 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=19.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17693.825 grad(E)=0.905 E(BOND)=571.722 E(ANGL)=257.655 | | E(DIHE)=2224.177 E(IMPR)=87.395 E(VDW )=1489.109 E(ELEC)=-22347.526 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=19.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17693.950 grad(E)=0.529 E(BOND)=571.724 E(ANGL)=257.661 | | E(DIHE)=2224.178 E(IMPR)=87.238 E(VDW )=1488.749 E(ELEC)=-22347.138 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=19.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17694.391 grad(E)=0.353 E(BOND)=571.537 E(ANGL)=257.556 | | E(DIHE)=2224.134 E(IMPR)=87.090 E(VDW )=1489.236 E(ELEC)=-22347.565 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=19.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17694.452 grad(E)=0.463 E(BOND)=571.486 E(ANGL)=257.528 | | E(DIHE)=2224.113 E(IMPR)=87.101 E(VDW )=1489.500 E(ELEC)=-22347.793 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=19.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17694.935 grad(E)=0.400 E(BOND)=571.471 E(ANGL)=257.467 | | E(DIHE)=2224.188 E(IMPR)=86.917 E(VDW )=1490.042 E(ELEC)=-22348.609 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=19.836 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17694.970 grad(E)=0.516 E(BOND)=571.505 E(ANGL)=257.471 | | E(DIHE)=2224.216 E(IMPR)=86.914 E(VDW )=1490.237 E(ELEC)=-22348.896 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=19.837 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17695.250 grad(E)=0.758 E(BOND)=571.642 E(ANGL)=257.590 | | E(DIHE)=2224.398 E(IMPR)=86.757 E(VDW )=1491.005 E(ELEC)=-22350.212 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=19.840 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17695.325 grad(E)=0.495 E(BOND)=571.572 E(ANGL)=257.534 | | E(DIHE)=2224.339 E(IMPR)=86.694 E(VDW )=1490.761 E(ELEC)=-22349.799 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=19.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17695.768 grad(E)=0.367 E(BOND)=571.509 E(ANGL)=257.647 | | E(DIHE)=2224.325 E(IMPR)=86.566 E(VDW )=1491.195 E(ELEC)=-22350.573 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=19.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17695.824 grad(E)=0.493 E(BOND)=571.528 E(ANGL)=257.735 | | E(DIHE)=2224.319 E(IMPR)=86.578 E(VDW )=1491.417 E(ELEC)=-22350.960 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=19.831 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17696.081 grad(E)=0.749 E(BOND)=571.354 E(ANGL)=257.722 | | E(DIHE)=2224.228 E(IMPR)=86.724 E(VDW )=1491.983 E(ELEC)=-22351.661 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=19.837 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17696.155 grad(E)=0.484 E(BOND)=571.383 E(ANGL)=257.710 | | E(DIHE)=2224.256 E(IMPR)=86.567 E(VDW )=1491.798 E(ELEC)=-22351.436 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=19.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17696.557 grad(E)=0.367 E(BOND)=571.197 E(ANGL)=257.548 | | E(DIHE)=2224.246 E(IMPR)=86.511 E(VDW )=1492.063 E(ELEC)=-22351.709 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=19.852 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17696.585 grad(E)=0.462 E(BOND)=571.166 E(ANGL)=257.512 | | E(DIHE)=2224.244 E(IMPR)=86.544 E(VDW )=1492.155 E(ELEC)=-22351.802 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=19.858 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17696.883 grad(E)=0.618 E(BOND)=571.158 E(ANGL)=257.420 | | E(DIHE)=2224.204 E(IMPR)=86.719 E(VDW )=1492.471 E(ELEC)=-22352.485 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=19.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17696.902 grad(E)=0.489 E(BOND)=571.147 E(ANGL)=257.430 | | E(DIHE)=2224.212 E(IMPR)=86.630 E(VDW )=1492.407 E(ELEC)=-22352.351 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=19.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17697.298 grad(E)=0.335 E(BOND)=571.298 E(ANGL)=257.429 | | E(DIHE)=2224.136 E(IMPR)=86.766 E(VDW )=1492.658 E(ELEC)=-22353.231 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=19.920 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17697.324 grad(E)=0.415 E(BOND)=571.377 E(ANGL)=257.448 | | E(DIHE)=2224.112 E(IMPR)=86.865 E(VDW )=1492.745 E(ELEC)=-22353.526 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=19.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17697.697 grad(E)=0.345 E(BOND)=571.642 E(ANGL)=257.507 | | E(DIHE)=2224.035 E(IMPR)=86.876 E(VDW )=1492.982 E(ELEC)=-22354.401 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=19.958 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17697.718 grad(E)=0.428 E(BOND)=571.744 E(ANGL)=257.540 | | E(DIHE)=2224.013 E(IMPR)=86.924 E(VDW )=1493.054 E(ELEC)=-22354.658 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=19.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17698.031 grad(E)=0.592 E(BOND)=571.893 E(ANGL)=257.488 | | E(DIHE)=2224.051 E(IMPR)=86.896 E(VDW )=1493.323 E(ELEC)=-22355.367 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=19.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17698.045 grad(E)=0.486 E(BOND)=571.854 E(ANGL)=257.487 | | E(DIHE)=2224.044 E(IMPR)=86.861 E(VDW )=1493.277 E(ELEC)=-22355.247 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=19.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17698.384 grad(E)=0.402 E(BOND)=571.803 E(ANGL)=257.431 | | E(DIHE)=2224.114 E(IMPR)=86.681 E(VDW )=1493.502 E(ELEC)=-22355.642 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=20.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17698.384 grad(E)=0.417 E(BOND)=571.804 E(ANGL)=257.430 | | E(DIHE)=2224.117 E(IMPR)=86.681 E(VDW )=1493.511 E(ELEC)=-22355.657 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=20.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17698.723 grad(E)=0.336 E(BOND)=571.671 E(ANGL)=257.430 | | E(DIHE)=2224.167 E(IMPR)=86.510 E(VDW )=1493.731 E(ELEC)=-22356.003 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=20.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17698.767 grad(E)=0.461 E(BOND)=571.639 E(ANGL)=257.453 | | E(DIHE)=2224.193 E(IMPR)=86.486 E(VDW )=1493.846 E(ELEC)=-22356.180 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=20.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17698.954 grad(E)=0.705 E(BOND)=571.702 E(ANGL)=257.567 | | E(DIHE)=2224.197 E(IMPR)=86.575 E(VDW )=1494.192 E(ELEC)=-22357.010 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=20.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17699.021 grad(E)=0.439 E(BOND)=571.661 E(ANGL)=257.515 | | E(DIHE)=2224.195 E(IMPR)=86.451 E(VDW )=1494.073 E(ELEC)=-22356.730 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=20.088 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17699.336 grad(E)=0.292 E(BOND)=571.746 E(ANGL)=257.583 | | E(DIHE)=2224.166 E(IMPR)=86.415 E(VDW )=1494.303 E(ELEC)=-22357.360 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=20.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17699.387 grad(E)=0.384 E(BOND)=571.838 E(ANGL)=257.650 | | E(DIHE)=2224.150 E(IMPR)=86.456 E(VDW )=1494.444 E(ELEC)=-22357.739 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=20.097 | | 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 | ------------------------------------------------------------------------------- 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. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.120 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.230 E(NOE)= 2.649 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.436 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.206 E(NOE)= 2.119 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 2 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 2 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.693 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 18 ========== set-i-atoms 14 ILE HB set-j-atoms 17 LYS HN R= 4.376 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.176 E(NOE)= 1.542 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.120 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.230 E(NOE)= 2.649 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.060 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.497 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.197 E(NOE)= 1.948 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.011 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.121 E(NOE)= 0.736 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.436 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.206 E(NOE)= 2.119 ========== spectrum 1 restraint 712 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.011 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 857 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.333 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.103 E(NOE)= 0.528 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.477 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.157 E(NOE)= 1.236 ========== spectrum 1 restraint 1178 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.050 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.160 E(NOE)= 1.272 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 11 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 11 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.175768E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.651 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.650847 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.274 1.329 -0.055 0.768 250.000 ( 56 C | 57 N ) 1.235 1.329 -0.094 2.190 250.000 ( 64 CA | 64 CB ) 1.591 1.540 0.051 0.657 250.000 ( 89 C | 90 N ) 1.275 1.329 -0.054 0.725 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188235E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 HN | 8 N | 8 CA ) 113.329 119.237 -5.908 0.532 50.000 ( 8 CA | 8 CB | 8 HB2 ) 103.972 109.283 -5.311 0.430 50.000 ( 8 CD | 8 NE2 | 8 HE22) 123.609 118.185 5.424 0.448 50.000 ( 23 CA | 23 CB | 23 CG ) 119.818 114.059 5.759 2.526 250.000 ( 31 CZ | 31 OH | 31 HH ) 103.663 109.498 -5.835 0.519 50.000 ( 35 N | 35 CA | 35 C ) 106.564 111.908 -5.344 2.175 250.000 ( 40 N | 40 CA | 40 C ) 104.504 111.140 -6.636 3.353 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.314 120.002 -5.687 0.493 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.988 120.002 -5.014 0.383 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 113.994 120.002 -6.007 0.550 50.000 ( 56 N | 56 CA | 56 C ) 105.229 111.140 -5.910 2.660 250.000 ( 56 CA | 56 CB | 56 HB2 ) 100.903 109.283 -8.380 1.070 50.000 ( 56 CA | 56 CB | 56 CG ) 120.270 114.059 6.211 2.938 250.000 ( 57 HN | 57 N | 57 CA ) 126.470 119.237 7.234 0.797 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.910 120.002 -5.091 0.395 50.000 ( 56 C | 57 N | 57 HN ) 110.933 119.249 -8.316 1.053 50.000 ( 71 N | 71 CA | 71 HA ) 102.602 108.051 -5.448 0.452 50.000 ( 71 HA | 71 CA | 71 C ) 103.576 108.991 -5.416 0.447 50.000 ( 71 CB | 71 CA | 71 C ) 114.508 109.075 5.433 2.248 250.000 ( 89 HN | 89 N | 89 CA ) 113.983 119.237 -5.253 0.420 50.000 ( 89 N | 89 CA | 89 C ) 105.196 111.140 -5.943 2.690 250.000 ( 98 N | 98 CA | 98 C ) 105.904 112.500 -6.595 3.313 250.000 ( 99 N | 99 CA | 99 C ) 104.981 111.140 -6.158 2.888 250.000 ( 98 C | 99 N | 99 CA ) 126.750 121.654 5.096 1.978 250.000 ( 100 N | 100 CA | 100 C ) 105.665 111.140 -5.475 2.283 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.135 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13509 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) 173.376 180.000 6.624 1.337 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 168.449 180.000 11.551 4.064 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.534 180.000 8.466 2.184 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -172.666 180.000 -7.334 1.638 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.770 180.000 -5.230 0.833 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 168.657 180.000 11.343 3.920 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 169.159 180.000 10.841 3.580 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.818 180.000 -7.182 1.571 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.114 180.000 7.886 1.895 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.669 180.000 -5.331 0.866 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 173.177 180.000 6.823 1.418 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.416 180.000 -5.584 0.950 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -168.225 180.000 -11.775 4.223 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 173.511 180.000 6.489 1.283 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.217 180.000 7.783 1.845 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.670 180.000 -9.330 2.652 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 172.234 180.000 7.766 1.837 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -171.974 180.000 -8.026 1.962 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.965 180.000 -5.035 0.772 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -172.147 180.000 -7.853 1.879 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -170.143 180.000 -9.857 2.960 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 174.792 180.000 5.208 0.826 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.201 180.000 -5.799 1.024 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.205 180.000 5.795 1.023 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.583 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.58259 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4860 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4860 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 174549 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3459.736 grad(E)=2.685 E(BOND)=53.876 E(ANGL)=214.417 | | E(DIHE)=444.830 E(IMPR)=86.456 E(VDW )=-477.814 E(ELEC)=-3805.315 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=20.097 | | 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 | ------------------------------------------------------------------------------- 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 4860 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_9.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= 4860 current= 0 HEAP: maximum use= 2498712 current use= 822672 X-PLOR: total CPU time= 2814.6699 s X-PLOR: entry time at 09:23:11 28-Dec-04 X-PLOR: exit time at 10:10:07 28-Dec-04