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 09:05:22 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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/9/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 01:57:39 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/9/analyzed_input/analyzed_1.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3113.87 COOR>REMARK E-NOE_restraints: 24.2248 COOR>REMARK E-CDIH_restraints: 2.82036 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.934986E-02 COOR>REMARK RMS-CDIH_restraints: 0.566994 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 13 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 08:56:23 created by user: COOR>ATOM 1 HA MET 1 2.767 0.827 -1.228 1.00 0.00 COOR>ATOM 2 CB MET 1 2.851 -1.311 -1.374 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 20:31:59 $ X-PLOR>!$RCSfile: waterrefine1.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.371000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.995000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.853000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.896000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.806000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.293000 X-PLOR>evaluate ($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= 1689(MAXA= 36000) NBOND= 1709(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 108(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= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1704(MAXA= 36000) NBOND= 1719(MAXB= 36000) NTHETA= 3073(MAXT= 36000) NGRP= 113(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= 2352(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 3289(MAXT= 36000) NGRP= 329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1704(MAXA= 36000) NBOND= 1719(MAXB= 36000) NTHETA= 3073(MAXT= 36000) NGRP= 113(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= 2352(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 3289(MAXT= 36000) NGRP= 329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1704(MAXA= 36000) NBOND= 1719(MAXB= 36000) NTHETA= 3073(MAXT= 36000) NGRP= 113(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= 2352(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 3289(MAXT= 36000) NGRP= 329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1800(MAXA= 36000) NBOND= 1783(MAXB= 36000) NTHETA= 3105(MAXT= 36000) NGRP= 145(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= 2448(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1989(MAXA= 36000) NBOND= 1909(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 208(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= 2637(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 424(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= 2046(MAXA= 36000) NBOND= 1947(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 227(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= 2694(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 443(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= 2046(MAXA= 36000) NBOND= 1947(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 227(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= 2694(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 443(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= 2124(MAXA= 36000) NBOND= 1999(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 253(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= 2772(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3429(MAXT= 36000) NGRP= 469(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= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 2322(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2322(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2322(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2322(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2322(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2322(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2406(MAXA= 36000) NBOND= 2187(MAXB= 36000) NTHETA= 3307(MAXT= 36000) NGRP= 347(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= 3054(MAXA= 36000) NBOND= 2619(MAXB= 36000) NTHETA= 3523(MAXT= 36000) NGRP= 563(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 3243(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 626(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= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(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= 3297(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 644(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= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(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= 3297(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 644(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= 2835(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3450(MAXT= 36000) NGRP= 490(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= 3483(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 3666(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(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= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3051(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3522(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3699(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 778(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= 3090(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 3535(MAXT= 36000) NGRP= 575(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3267(MAXA= 36000) NBOND= 2761(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 634(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= 3915(MAXA= 36000) NBOND= 3193(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 850(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= 3462(MAXA= 36000) NBOND= 2891(MAXB= 36000) NTHETA= 3659(MAXT= 36000) NGRP= 699(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= 4110(MAXA= 36000) NBOND= 3323(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 915(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= 3675(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 770(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= 4323(MAXA= 36000) NBOND= 3465(MAXB= 36000) NTHETA= 3946(MAXT= 36000) NGRP= 986(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3753(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 796(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= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(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= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(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= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(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= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(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= 4407(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1014(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= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(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= 4407(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1014(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= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(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= 4407(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1014(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= 3825(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 820(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= 4473(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1036(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= 4008(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 881(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= 4656(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1097(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= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(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= 4680(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1105(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= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(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= 4680(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1105(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= 4167(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(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= 4422(MAXA= 36000) NBOND= 3531(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 1019(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= 5070(MAXA= 36000) NBOND= 3963(MAXB= 36000) NTHETA= 4195(MAXT= 36000) NGRP= 1235(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= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(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= 5205(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1280(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= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(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= 5217(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 1284(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= 4611(MAXA= 36000) NBOND= 3657(MAXB= 36000) NTHETA= 4042(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5259(MAXA= 36000) NBOND= 4089(MAXB= 36000) NTHETA= 4258(MAXT= 36000) NGRP= 1298(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4740(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5388(MAXA= 36000) NBOND= 4175(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 1341(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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 4827 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/9/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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4827 SELRPN: 1 atoms have been selected out of 4827 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 2 atoms have been selected out of 4827 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 3 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 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 4827 SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN: 2 atoms have been selected out of 4827 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/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4827 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 4827 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4827 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4827 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4827 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3150 atoms have been selected out of 4827 SELRPN: 3150 atoms have been selected out of 4827 SELRPN: 3150 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4827 SELRPN: 1677 atoms have been selected out of 4827 SELRPN: 1677 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9450 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 465311 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8575.106 grad(E)=20.613 E(BOND)=488.762 E(ANGL)=168.353 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=960.503 E(ELEC)=-10941.195 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8662.335 grad(E)=19.749 E(BOND)=493.983 E(ANGL)=175.877 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=952.003 E(ELEC)=-11032.669 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8771.702 grad(E)=19.506 E(BOND)=570.125 E(ANGL)=283.595 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=928.213 E(ELEC)=-11302.105 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8915.489 grad(E)=18.906 E(BOND)=679.225 E(ANGL)=216.700 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=909.834 E(ELEC)=-11469.718 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8976.398 grad(E)=19.066 E(BOND)=878.642 E(ANGL)=176.307 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=890.108 E(ELEC)=-11669.926 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9169.020 grad(E)=18.869 E(BOND)=913.461 E(ANGL)=178.784 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=893.115 E(ELEC)=-11902.851 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9293.441 grad(E)=19.770 E(BOND)=1166.942 E(ANGL)=197.456 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=910.088 E(ELEC)=-12316.398 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9614.586 grad(E)=21.169 E(BOND)=1049.741 E(ANGL)=239.885 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=951.950 E(ELEC)=-12604.633 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9614.660 grad(E)=21.245 E(BOND)=1049.688 E(ANGL)=243.145 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=952.964 E(ELEC)=-12608.927 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9963.801 grad(E)=20.099 E(BOND)=1023.584 E(ANGL)=237.836 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=992.438 E(ELEC)=-12966.130 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9964.362 grad(E)=19.983 E(BOND)=1020.131 E(ANGL)=229.941 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=990.016 E(ELEC)=-12952.921 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10096.150 grad(E)=19.293 E(BOND)=815.139 E(ANGL)=211.626 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=979.916 E(ELEC)=-12851.301 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10102.291 grad(E)=18.940 E(BOND)=840.760 E(ANGL)=196.259 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=981.343 E(ELEC)=-12869.124 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10162.385 grad(E)=18.690 E(BOND)=765.974 E(ANGL)=179.716 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=979.812 E(ELEC)=-12836.357 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10177.221 grad(E)=18.891 E(BOND)=722.901 E(ANGL)=182.557 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=978.985 E(ELEC)=-12810.134 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10232.395 grad(E)=19.027 E(BOND)=665.431 E(ANGL)=251.019 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=967.743 E(ELEC)=-12865.057 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10234.350 grad(E)=18.858 E(BOND)=672.382 E(ANGL)=231.996 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=969.280 E(ELEC)=-12856.479 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10318.176 grad(E)=18.778 E(BOND)=632.610 E(ANGL)=229.591 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=964.894 E(ELEC)=-12893.741 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10400.182 grad(E)=19.341 E(BOND)=633.646 E(ANGL)=234.661 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=964.255 E(ELEC)=-12981.214 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465561 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10580.183 grad(E)=19.582 E(BOND)=745.578 E(ANGL)=205.528 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=949.555 E(ELEC)=-13229.314 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10581.831 grad(E)=19.758 E(BOND)=764.501 E(ANGL)=211.221 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=949.472 E(ELEC)=-13255.495 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10665.614 grad(E)=19.397 E(BOND)=1057.958 E(ANGL)=214.199 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=927.196 E(ELEC)=-13613.437 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10702.087 grad(E)=18.719 E(BOND)=921.913 E(ANGL)=182.707 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=932.312 E(ELEC)=-13487.491 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10737.834 grad(E)=18.615 E(BOND)=873.831 E(ANGL)=181.862 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=929.594 E(ELEC)=-13471.592 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10760.586 grad(E)=18.804 E(BOND)=822.467 E(ANGL)=188.434 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=925.659 E(ELEC)=-13445.617 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10807.417 grad(E)=19.061 E(BOND)=756.760 E(ANGL)=216.009 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=933.495 E(ELEC)=-13462.152 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10809.626 grad(E)=18.861 E(BOND)=765.755 E(ANGL)=203.543 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=931.824 E(ELEC)=-13459.219 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10880.325 grad(E)=18.792 E(BOND)=730.933 E(ANGL)=212.894 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=951.781 E(ELEC)=-13524.402 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10895.951 grad(E)=19.027 E(BOND)=728.783 E(ANGL)=231.035 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=972.706 E(ELEC)=-13576.946 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10916.850 grad(E)=19.647 E(BOND)=714.406 E(ANGL)=217.190 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=994.439 E(ELEC)=-13591.356 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-10944.149 grad(E)=18.735 E(BOND)=715.599 E(ANGL)=192.662 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=984.012 E(ELEC)=-13584.891 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10987.018 grad(E)=18.618 E(BOND)=730.796 E(ANGL)=188.045 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=991.005 E(ELEC)=-13645.334 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-11038.656 grad(E)=18.869 E(BOND)=831.943 E(ANGL)=197.515 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1020.290 E(ELEC)=-13836.874 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465998 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-11030.098 grad(E)=19.926 E(BOND)=996.538 E(ANGL)=249.399 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1082.403 E(ELEC)=-14106.908 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11084.851 grad(E)=18.775 E(BOND)=889.301 E(ANGL)=195.523 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1044.300 E(ELEC)=-13962.445 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11148.433 grad(E)=18.631 E(BOND)=824.869 E(ANGL)=183.823 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1064.391 E(ELEC)=-13969.987 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-11172.077 grad(E)=18.868 E(BOND)=782.165 E(ANGL)=185.072 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1090.495 E(ELEC)=-13978.280 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-11196.257 grad(E)=19.519 E(BOND)=718.740 E(ANGL)=277.954 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1106.872 E(ELEC)=-14048.293 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-11223.464 grad(E)=18.792 E(BOND)=734.567 E(ANGL)=213.789 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1098.802 E(ELEC)=-14019.092 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11265.424 grad(E)=18.692 E(BOND)=668.871 E(ANGL)=204.231 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1068.259 E(ELEC)=-13955.256 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | 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 | ------------------------------------------------------------------------------- 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 4827 X-PLOR> vector do (refx=x) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14481 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 466100 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 =-11265.424 grad(E)=18.692 E(BOND)=668.871 E(ANGL)=204.231 | | E(DIHE)=689.065 E(IMPR)=32.360 E(VDW )=1068.259 E(ELEC)=-13955.256 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.079 grad(E)=18.345 E(BOND)=653.651 E(ANGL)=203.268 | | E(DIHE)=689.022 E(IMPR)=48.194 E(VDW )=1066.917 E(ELEC)=-13956.120 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=24.188 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11420.085 grad(E)=15.572 E(BOND)=529.636 E(ANGL)=195.463 | | E(DIHE)=688.630 E(IMPR)=48.541 E(VDW )=1054.991 E(ELEC)=-13963.894 | | E(HARM)=0.050 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=23.863 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11800.768 grad(E)=6.945 E(BOND)=266.699 E(ANGL)=180.223 | | E(DIHE)=686.538 E(IMPR)=52.100 E(VDW )=994.123 E(ELEC)=-14006.355 | | E(HARM)=1.753 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=22.123 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11911.854 grad(E)=4.591 E(BOND)=246.253 E(ANGL)=168.234 | | E(DIHE)=685.512 E(IMPR)=49.865 E(VDW )=955.664 E(ELEC)=-14041.579 | | E(HARM)=2.286 E(CDIH)=1.776 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11941.700 grad(E)=6.111 E(BOND)=282.970 E(ANGL)=164.130 | | E(DIHE)=684.624 E(IMPR)=49.002 E(VDW )=925.495 E(ELEC)=-14071.458 | | E(HARM)=3.144 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=18.534 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12101.226 grad(E)=4.167 E(BOND)=311.582 E(ANGL)=145.853 | | E(DIHE)=682.700 E(IMPR)=51.168 E(VDW )=843.360 E(ELEC)=-14158.928 | | E(HARM)=6.233 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=14.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-12142.978 grad(E)=6.057 E(BOND)=393.821 E(ANGL)=147.196 | | E(DIHE)=681.203 E(IMPR)=54.185 E(VDW )=786.466 E(ELEC)=-14231.677 | | E(HARM)=10.451 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=10.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-12216.292 grad(E)=9.065 E(BOND)=534.937 E(ANGL)=192.313 | | E(DIHE)=677.118 E(IMPR)=66.031 E(VDW )=666.413 E(ELEC)=-14393.204 | | E(HARM)=28.296 E(CDIH)=6.524 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0003 ----------------------- | Etotal =-12262.803 grad(E)=5.154 E(BOND)=428.646 E(ANGL)=161.740 | | E(DIHE)=678.589 E(IMPR)=60.212 E(VDW )=706.891 E(ELEC)=-14331.255 | | E(HARM)=19.995 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=7.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12366.703 grad(E)=4.062 E(BOND)=373.733 E(ANGL)=171.021 | | E(DIHE)=676.614 E(IMPR)=67.340 E(VDW )=664.118 E(ELEC)=-14358.114 | | E(HARM)=29.633 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=5.232 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12372.947 grad(E)=4.964 E(BOND)=374.918 E(ANGL)=178.535 | | E(DIHE)=676.033 E(IMPR)=69.928 E(VDW )=652.331 E(ELEC)=-14366.394 | | E(HARM)=33.247 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=4.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12448.490 grad(E)=5.440 E(BOND)=312.208 E(ANGL)=200.435 | | E(DIHE)=674.055 E(IMPR)=76.335 E(VDW )=612.083 E(ELEC)=-14379.075 | | E(HARM)=48.719 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12453.055 grad(E)=4.403 E(BOND)=308.990 E(ANGL)=194.047 | | E(DIHE)=674.418 E(IMPR)=74.859 E(VDW )=619.157 E(ELEC)=-14376.699 | | E(HARM)=45.393 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=3.919 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12514.681 grad(E)=3.941 E(BOND)=269.559 E(ANGL)=196.769 | | E(DIHE)=672.632 E(IMPR)=79.624 E(VDW )=597.807 E(ELEC)=-14391.546 | | E(HARM)=55.126 E(CDIH)=1.637 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12514.718 grad(E)=4.023 E(BOND)=269.768 E(ANGL)=197.057 | | E(DIHE)=672.588 E(IMPR)=79.755 E(VDW )=597.308 E(ELEC)=-14391.913 | | E(HARM)=55.395 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=3.708 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12576.679 grad(E)=3.254 E(BOND)=248.624 E(ANGL)=186.431 | | E(DIHE)=671.206 E(IMPR)=81.221 E(VDW )=584.322 E(ELEC)=-14417.116 | | E(HARM)=63.520 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=3.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12580.377 grad(E)=3.961 E(BOND)=253.148 E(ANGL)=186.308 | | E(DIHE)=670.788 E(IMPR)=81.865 E(VDW )=580.648 E(ELEC)=-14424.905 | | E(HARM)=66.393 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=4.002 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12647.428 grad(E)=3.982 E(BOND)=269.625 E(ANGL)=177.465 | | E(DIHE)=669.379 E(IMPR)=83.945 E(VDW )=568.350 E(ELEC)=-14502.330 | | E(HARM)=78.813 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12647.467 grad(E)=4.077 E(BOND)=271.149 E(ANGL)=177.605 | | E(DIHE)=669.346 E(IMPR)=84.024 E(VDW )=568.087 E(ELEC)=-14504.234 | | E(HARM)=79.158 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12703.225 grad(E)=3.964 E(BOND)=305.806 E(ANGL)=183.213 | | E(DIHE)=667.878 E(IMPR)=84.943 E(VDW )=561.815 E(ELEC)=-14609.527 | | E(HARM)=94.784 E(CDIH)=2.203 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12704.843 grad(E)=3.352 E(BOND)=293.666 E(ANGL)=180.596 | | E(DIHE)=668.075 E(IMPR)=84.661 E(VDW )=562.493 E(ELEC)=-14594.348 | | E(HARM)=92.291 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=5.499 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12747.242 grad(E)=2.943 E(BOND)=314.676 E(ANGL)=174.779 | | E(DIHE)=667.165 E(IMPR)=84.272 E(VDW )=561.241 E(ELEC)=-14659.809 | | E(HARM)=102.440 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12747.760 grad(E)=3.262 E(BOND)=320.997 E(ANGL)=174.753 | | E(DIHE)=667.057 E(IMPR)=84.278 E(VDW )=561.186 E(ELEC)=-14667.907 | | E(HARM)=103.802 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=6.149 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12793.293 grad(E)=3.224 E(BOND)=339.338 E(ANGL)=164.783 | | E(DIHE)=666.367 E(IMPR)=84.453 E(VDW )=561.095 E(ELEC)=-14733.406 | | E(HARM)=116.002 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=6.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12793.898 grad(E)=3.596 E(BOND)=345.515 E(ANGL)=164.517 | | E(DIHE)=666.282 E(IMPR)=84.525 E(VDW )=561.216 E(ELEC)=-14741.857 | | E(HARM)=117.723 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12849.502 grad(E)=2.939 E(BOND)=339.636 E(ANGL)=162.045 | | E(DIHE)=664.669 E(IMPR)=82.604 E(VDW )=560.681 E(ELEC)=-14801.895 | | E(HARM)=134.028 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=7.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12851.932 grad(E)=3.524 E(BOND)=346.074 E(ANGL)=164.174 | | E(DIHE)=664.278 E(IMPR)=82.290 E(VDW )=560.937 E(ELEC)=-14817.371 | | E(HARM)=138.678 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=7.175 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12891.605 grad(E)=4.108 E(BOND)=322.664 E(ANGL)=176.391 | | E(DIHE)=661.901 E(IMPR)=82.355 E(VDW )=561.326 E(ELEC)=-14867.605 | | E(HARM)=161.991 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=7.520 | | 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= -0.0001 ----------------------- | Etotal =-12895.238 grad(E)=3.132 E(BOND)=318.593 E(ANGL)=171.423 | | E(DIHE)=662.419 E(IMPR)=82.197 E(VDW )=560.925 E(ELEC)=-14856.335 | | E(HARM)=156.396 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=7.408 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12930.625 grad(E)=2.707 E(BOND)=286.453 E(ANGL)=177.940 | | E(DIHE)=661.277 E(IMPR)=81.618 E(VDW )=563.308 E(ELEC)=-14880.581 | | E(HARM)=170.620 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=7.386 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12930.739 grad(E)=2.849 E(BOND)=286.084 E(ANGL)=178.632 | | E(DIHE)=661.211 E(IMPR)=81.606 E(VDW )=563.490 E(ELEC)=-14882.037 | | E(HARM)=171.526 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=7.388 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12964.034 grad(E)=2.719 E(BOND)=271.443 E(ANGL)=181.350 | | E(DIHE)=659.982 E(IMPR)=81.585 E(VDW )=565.759 E(ELEC)=-14916.697 | | E(HARM)=184.064 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=7.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12964.800 grad(E)=3.127 E(BOND)=272.763 E(ANGL)=182.654 | | E(DIHE)=659.774 E(IMPR)=81.640 E(VDW )=566.254 E(ELEC)=-14922.815 | | E(HARM)=186.413 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=7.026 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13004.573 grad(E)=2.622 E(BOND)=275.072 E(ANGL)=183.327 | | E(DIHE)=658.620 E(IMPR)=81.735 E(VDW )=568.432 E(ELEC)=-14981.566 | | E(HARM)=201.839 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=6.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13005.705 grad(E)=3.060 E(BOND)=280.259 E(ANGL)=184.990 | | E(DIHE)=658.401 E(IMPR)=81.847 E(VDW )=569.019 E(ELEC)=-14993.321 | | E(HARM)=205.149 E(CDIH)=1.366 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13041.004 grad(E)=3.134 E(BOND)=305.484 E(ANGL)=191.140 | | E(DIHE)=657.010 E(IMPR)=81.678 E(VDW )=573.236 E(ELEC)=-15080.962 | | E(HARM)=223.871 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=6.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13041.267 grad(E)=2.891 E(BOND)=301.221 E(ANGL)=190.107 | | E(DIHE)=657.116 E(IMPR)=81.653 E(VDW )=572.835 E(ELEC)=-15074.014 | | E(HARM)=222.294 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=6.427 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13075.196 grad(E)=2.615 E(BOND)=326.509 E(ANGL)=191.786 | | E(DIHE)=655.671 E(IMPR)=81.912 E(VDW )=576.977 E(ELEC)=-15153.328 | | E(HARM)=237.931 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=6.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13075.345 grad(E)=2.785 E(BOND)=330.005 E(ANGL)=192.292 | | E(DIHE)=655.572 E(IMPR)=81.955 E(VDW )=577.318 E(ELEC)=-15158.957 | | E(HARM)=239.109 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=6.212 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14481 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13314.454 grad(E)=2.872 E(BOND)=330.005 E(ANGL)=192.292 | | E(DIHE)=655.572 E(IMPR)=81.955 E(VDW )=577.318 E(ELEC)=-15158.957 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=6.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13323.121 grad(E)=2.183 E(BOND)=322.577 E(ANGL)=191.230 | | E(DIHE)=655.489 E(IMPR)=81.876 E(VDW )=576.655 E(ELEC)=-15158.201 | | E(HARM)=0.006 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=6.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13333.201 grad(E)=2.138 E(BOND)=314.490 E(ANGL)=189.544 | | E(DIHE)=655.264 E(IMPR)=81.673 E(VDW )=574.873 E(ELEC)=-15156.120 | | E(HARM)=0.084 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=6.034 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13349.051 grad(E)=1.549 E(BOND)=303.569 E(ANGL)=185.687 | | E(DIHE)=654.960 E(IMPR)=82.120 E(VDW )=573.192 E(ELEC)=-15155.532 | | E(HARM)=0.202 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13355.157 grad(E)=2.234 E(BOND)=300.301 E(ANGL)=183.399 | | E(DIHE)=654.631 E(IMPR)=82.693 E(VDW )=571.452 E(ELEC)=-15154.873 | | E(HARM)=0.465 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13379.033 grad(E)=2.096 E(BOND)=290.860 E(ANGL)=182.254 | | E(DIHE)=654.007 E(IMPR)=83.406 E(VDW )=567.315 E(ELEC)=-15165.521 | | E(HARM)=1.431 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=5.572 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13379.216 grad(E)=2.286 E(BOND)=291.359 E(ANGL)=182.696 | | E(DIHE)=653.951 E(IMPR)=83.505 E(VDW )=566.958 E(ELEC)=-15166.538 | | E(HARM)=1.562 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=5.565 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13399.957 grad(E)=2.488 E(BOND)=295.963 E(ANGL)=189.116 | | E(DIHE)=652.751 E(IMPR)=86.016 E(VDW )=560.653 E(ELEC)=-15195.848 | | E(HARM)=3.687 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13400.357 grad(E)=2.170 E(BOND)=293.377 E(ANGL)=187.672 | | E(DIHE)=652.890 E(IMPR)=85.671 E(VDW )=561.354 E(ELEC)=-15192.304 | | E(HARM)=3.365 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=5.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13423.354 grad(E)=1.973 E(BOND)=303.606 E(ANGL)=193.284 | | E(DIHE)=652.189 E(IMPR)=87.527 E(VDW )=558.702 E(ELEC)=-15231.646 | | E(HARM)=5.826 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=5.614 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13424.376 grad(E)=2.420 E(BOND)=309.827 E(ANGL)=195.634 | | E(DIHE)=652.015 E(IMPR)=88.091 E(VDW )=558.142 E(ELEC)=-15241.888 | | E(HARM)=6.620 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=5.632 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13450.445 grad(E)=2.284 E(BOND)=321.730 E(ANGL)=202.543 | | E(DIHE)=651.305 E(IMPR)=91.478 E(VDW )=558.867 E(ELEC)=-15294.826 | | E(HARM)=11.325 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=5.642 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13450.640 grad(E)=2.488 E(BOND)=324.479 E(ANGL)=203.605 | | E(DIHE)=651.242 E(IMPR)=91.828 E(VDW )=558.994 E(ELEC)=-15299.825 | | E(HARM)=11.854 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=5.648 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13478.490 grad(E)=2.271 E(BOND)=329.719 E(ANGL)=212.307 | | E(DIHE)=649.939 E(IMPR)=95.199 E(VDW )=561.038 E(ELEC)=-15352.696 | | E(HARM)=19.025 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=5.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13478.593 grad(E)=2.413 E(BOND)=331.304 E(ANGL)=213.172 | | E(DIHE)=649.857 E(IMPR)=95.435 E(VDW )=561.215 E(ELEC)=-15356.126 | | E(HARM)=19.564 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=5.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13505.639 grad(E)=2.523 E(BOND)=329.453 E(ANGL)=221.488 | | E(DIHE)=648.724 E(IMPR)=97.696 E(VDW )=565.325 E(ELEC)=-15404.229 | | E(HARM)=28.628 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=5.735 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13505.659 grad(E)=2.591 E(BOND)=329.925 E(ANGL)=221.856 | | E(DIHE)=648.694 E(IMPR)=97.763 E(VDW )=565.454 E(ELEC)=-15405.557 | | E(HARM)=28.909 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=5.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13535.890 grad(E)=2.483 E(BOND)=322.209 E(ANGL)=228.455 | | E(DIHE)=647.743 E(IMPR)=99.004 E(VDW )=569.083 E(ELEC)=-15449.957 | | E(HARM)=40.068 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=5.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13536.319 grad(E)=2.792 E(BOND)=323.870 E(ANGL)=229.924 | | E(DIHE)=647.626 E(IMPR)=99.196 E(VDW )=569.647 E(ELEC)=-15455.960 | | E(HARM)=41.752 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13577.168 grad(E)=2.346 E(BOND)=309.461 E(ANGL)=235.004 | | E(DIHE)=646.669 E(IMPR)=98.599 E(VDW )=575.177 E(ELEC)=-15506.805 | | E(HARM)=56.961 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=5.810 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-13582.142 grad(E)=3.215 E(BOND)=312.981 E(ANGL)=240.306 | | E(DIHE)=646.246 E(IMPR)=98.497 E(VDW )=578.333 E(ELEC)=-15532.207 | | E(HARM)=65.625 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=5.906 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13616.817 grad(E)=3.743 E(BOND)=314.415 E(ANGL)=249.873 | | E(DIHE)=645.546 E(IMPR)=97.653 E(VDW )=593.056 E(ELEC)=-15620.092 | | E(HARM)=94.829 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=6.356 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13619.037 grad(E)=2.950 E(BOND)=307.366 E(ANGL)=246.598 | | E(DIHE)=645.667 E(IMPR)=97.731 E(VDW )=589.962 E(ELEC)=-15602.633 | | E(HARM)=88.539 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=6.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13655.451 grad(E)=2.424 E(BOND)=311.114 E(ANGL)=242.871 | | E(DIHE)=645.075 E(IMPR)=96.103 E(VDW )=600.858 E(ELEC)=-15668.847 | | E(HARM)=109.594 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=6.453 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13656.633 grad(E)=2.863 E(BOND)=316.869 E(ANGL)=243.048 | | E(DIHE)=644.960 E(IMPR)=95.830 E(VDW )=603.349 E(ELEC)=-15683.174 | | E(HARM)=114.511 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=6.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13691.661 grad(E)=2.831 E(BOND)=334.747 E(ANGL)=235.341 | | E(DIHE)=643.858 E(IMPR)=94.365 E(VDW )=616.268 E(ELEC)=-15765.554 | | E(HARM)=140.896 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=6.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13691.662 grad(E)=2.819 E(BOND)=334.565 E(ANGL)=235.346 | | E(DIHE)=643.863 E(IMPR)=94.369 E(VDW )=616.211 E(ELEC)=-15765.206 | | E(HARM)=140.777 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13722.262 grad(E)=2.800 E(BOND)=356.352 E(ANGL)=229.047 | | E(DIHE)=642.961 E(IMPR)=92.205 E(VDW )=627.335 E(ELEC)=-15844.868 | | E(HARM)=166.572 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=6.773 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13722.478 grad(E)=2.583 E(BOND)=352.758 E(ANGL)=229.073 | | E(DIHE)=643.028 E(IMPR)=92.341 E(VDW )=626.423 E(ELEC)=-15838.685 | | E(HARM)=164.462 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13747.166 grad(E)=2.394 E(BOND)=357.131 E(ANGL)=221.555 | | E(DIHE)=642.227 E(IMPR)=90.675 E(VDW )=633.657 E(ELEC)=-15884.622 | | E(HARM)=183.544 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=7.052 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13747.189 grad(E)=2.326 E(BOND)=356.436 E(ANGL)=221.646 | | E(DIHE)=642.250 E(IMPR)=90.714 E(VDW )=633.428 E(ELEC)=-15883.252 | | E(HARM)=182.949 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=7.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13766.897 grad(E)=2.260 E(BOND)=342.905 E(ANGL)=218.009 | | E(DIHE)=641.272 E(IMPR)=89.502 E(VDW )=639.869 E(ELEC)=-15903.493 | | E(HARM)=196.503 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=7.392 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13766.899 grad(E)=2.280 E(BOND)=342.913 E(ANGL)=218.006 | | E(DIHE)=641.263 E(IMPR)=89.493 E(VDW )=639.936 E(ELEC)=-15903.694 | | E(HARM)=196.642 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13786.128 grad(E)=2.004 E(BOND)=322.540 E(ANGL)=215.414 | | E(DIHE)=640.537 E(IMPR)=88.374 E(VDW )=647.622 E(ELEC)=-15917.824 | | E(HARM)=208.016 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=7.694 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13786.137 grad(E)=2.044 E(BOND)=322.391 E(ANGL)=215.434 | | E(DIHE)=640.521 E(IMPR)=88.356 E(VDW )=647.803 E(ELEC)=-15918.143 | | E(HARM)=208.283 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=7.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13801.352 grad(E)=2.091 E(BOND)=310.127 E(ANGL)=213.741 | | E(DIHE)=639.765 E(IMPR)=88.336 E(VDW )=653.398 E(ELEC)=-15931.615 | | E(HARM)=215.760 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13801.352 grad(E)=2.085 E(BOND)=310.129 E(ANGL)=213.738 | | E(DIHE)=639.767 E(IMPR)=88.335 E(VDW )=653.381 E(ELEC)=-15931.578 | | E(HARM)=215.738 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=7.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13819.741 grad(E)=1.785 E(BOND)=309.074 E(ANGL)=214.657 | | E(DIHE)=638.803 E(IMPR)=88.398 E(VDW )=656.439 E(ELEC)=-15957.659 | | E(HARM)=221.603 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=7.620 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13820.571 grad(E)=2.142 E(BOND)=311.519 E(ANGL)=215.746 | | E(DIHE)=638.556 E(IMPR)=88.483 E(VDW )=657.353 E(ELEC)=-15964.532 | | E(HARM)=223.263 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=7.620 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13837.499 grad(E)=2.253 E(BOND)=328.320 E(ANGL)=222.601 | | E(DIHE)=637.200 E(IMPR)=89.473 E(VDW )=658.923 E(ELEC)=-16012.636 | | E(HARM)=229.128 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=7.510 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40547 -10.03709 -28.42793 velocity [A/ps] : 0.00827 -0.01534 -0.00802 ang. mom. [amu A/ps] : 93383.39681 -35481.62235 19700.33262 kin. ener. [Kcal/mol] : 0.10611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40547 -10.03709 -28.42793 velocity [A/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)=-12672.479 E(kin)=1394.149 temperature=96.895 | | Etotal =-14066.628 grad(E)=2.352 E(BOND)=328.320 E(ANGL)=222.601 | | E(DIHE)=637.200 E(IMPR)=89.473 E(VDW )=658.923 E(ELEC)=-16012.636 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=7.510 | | 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 467630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11323.272 E(kin)=1288.880 temperature=89.579 | | Etotal =-12612.152 grad(E)=16.296 E(BOND)=769.048 E(ANGL)=545.031 | | E(DIHE)=634.391 E(IMPR)=128.222 E(VDW )=600.073 E(ELEC)=-15774.941 | | E(HARM)=474.599 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=8.525 | | 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)=-11822.191 E(kin)=1222.325 temperature=84.953 | | Etotal =-13044.516 grad(E)=13.513 E(BOND)=601.230 E(ANGL)=450.925 | | E(DIHE)=635.260 E(IMPR)=110.097 E(VDW )=675.408 E(ELEC)=-15895.859 | | E(HARM)=368.251 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=7.534 | | 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)=425.620 E(kin)=147.245 temperature=10.234 | | Etotal =341.803 grad(E)=2.351 E(BOND)=75.559 E(ANGL)=72.175 | | E(DIHE)=1.901 E(IMPR)=11.347 E(VDW )=33.241 E(ELEC)=93.378 | | E(HARM)=165.002 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=0.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11502.955 E(kin)=1444.773 temperature=100.413 | | Etotal =-12947.728 grad(E)=15.740 E(BOND)=621.395 E(ANGL)=547.755 | | E(DIHE)=632.508 E(IMPR)=131.641 E(VDW )=733.494 E(ELEC)=-16085.950 | | E(HARM)=458.411 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=9.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11388.611 E(kin)=1474.544 temperature=102.482 | | Etotal =-12863.155 grad(E)=14.741 E(BOND)=636.853 E(ANGL)=500.571 | | E(DIHE)=631.672 E(IMPR)=131.271 E(VDW )=660.513 E(ELEC)=-15926.376 | | E(HARM)=490.823 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=8.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.653 E(kin)=100.262 temperature=6.968 | | Etotal =115.513 grad(E)=1.615 E(BOND)=70.499 E(ANGL)=51.938 | | E(DIHE)=1.428 E(IMPR)=1.618 E(VDW )=41.922 E(ELEC)=102.634 | | E(HARM)=28.833 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=0.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11605.401 E(kin)=1348.435 temperature=93.718 | | Etotal =-12953.836 grad(E)=14.127 E(BOND)=619.042 E(ANGL)=475.748 | | E(DIHE)=633.466 E(IMPR)=120.684 E(VDW )=667.960 E(ELEC)=-15911.118 | | E(HARM)=429.537 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=373.067 E(kin)=178.243 temperature=12.388 | | Etotal =270.757 grad(E)=2.108 E(BOND)=75.212 E(ANGL)=67.599 | | E(DIHE)=2.459 E(IMPR)=13.333 E(VDW )=38.557 E(ELEC)=99.295 | | E(HARM)=133.358 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=0.815 | | 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 468092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11535.804 E(kin)=1504.037 temperature=104.532 | | Etotal =-13039.841 grad(E)=13.413 E(BOND)=596.584 E(ANGL)=455.548 | | E(DIHE)=638.924 E(IMPR)=129.968 E(VDW )=639.112 E(ELEC)=-15955.790 | | E(HARM)=443.785 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=10.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11533.337 E(kin)=1445.805 temperature=100.485 | | Etotal =-12979.143 grad(E)=14.307 E(BOND)=624.754 E(ANGL)=488.346 | | E(DIHE)=636.174 E(IMPR)=126.472 E(VDW )=701.668 E(ELEC)=-16014.166 | | E(HARM)=445.480 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.753 E(kin)=79.794 temperature=5.546 | | Etotal =77.445 grad(E)=1.297 E(BOND)=54.114 E(ANGL)=36.375 | | E(DIHE)=1.857 E(IMPR)=3.300 E(VDW )=34.454 E(ELEC)=36.952 | | E(HARM)=9.953 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=1.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11581.380 E(kin)=1380.892 temperature=95.974 | | Etotal =-12962.271 grad(E)=14.187 E(BOND)=620.946 E(ANGL)=479.947 | | E(DIHE)=634.368 E(IMPR)=122.613 E(VDW )=679.196 E(ELEC)=-15945.467 | | E(HARM)=434.851 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=306.668 E(kin)=159.404 temperature=11.079 | | Etotal =225.864 grad(E)=1.879 E(BOND)=68.954 E(ANGL)=59.352 | | E(DIHE)=2.609 E(IMPR)=11.384 E(VDW )=40.488 E(ELEC)=96.891 | | E(HARM)=109.297 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=1.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11591.948 E(kin)=1393.985 temperature=96.884 | | Etotal =-12985.933 grad(E)=14.617 E(BOND)=640.452 E(ANGL)=474.735 | | E(DIHE)=639.398 E(IMPR)=111.166 E(VDW )=697.182 E(ELEC)=-15997.087 | | E(HARM)=435.058 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=9.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11568.318 E(kin)=1447.171 temperature=100.580 | | Etotal =-13015.489 grad(E)=14.262 E(BOND)=611.305 E(ANGL)=482.451 | | E(DIHE)=643.236 E(IMPR)=124.779 E(VDW )=664.828 E(ELEC)=-15986.465 | | E(HARM)=432.470 E(CDIH)=2.764 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.771 E(kin)=55.991 temperature=3.891 | | Etotal =53.343 grad(E)=0.753 E(BOND)=49.608 E(ANGL)=25.359 | | E(DIHE)=2.310 E(IMPR)=5.200 E(VDW )=22.619 E(ELEC)=25.365 | | E(HARM)=6.134 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=0.982 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11578.114 E(kin)=1397.461 temperature=97.125 | | Etotal =-12975.576 grad(E)=14.206 E(BOND)=618.536 E(ANGL)=480.573 | | E(DIHE)=636.585 E(IMPR)=123.155 E(VDW )=675.604 E(ELEC)=-15955.717 | | E(HARM)=434.256 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=8.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.731 E(kin)=143.752 temperature=9.991 | | Etotal =198.754 grad(E)=1.671 E(BOND)=64.797 E(ANGL)=52.952 | | E(DIHE)=4.603 E(IMPR)=10.239 E(VDW )=37.364 E(ELEC)=86.700 | | E(HARM)=94.709 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.39949 -10.03805 -28.42711 velocity [A/ps] : -0.02030 0.01258 -0.00231 ang. mom. [amu A/ps] : -55291.17379 -20398.52907 49629.48764 kin. ener. [Kcal/mol] : 0.16602 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.39949 -10.03805 -28.42711 velocity [A/ps] : 0.03593 0.00209 0.02223 ang. mom. [amu A/ps] : 89978.52798 91561.42836 16910.36757 kin. ener. [Kcal/mol] : 0.51611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.39949 -10.03805 -28.42711 velocity [A/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)=-10534.390 E(kin)=2886.601 temperature=200.622 | | Etotal =-13420.991 grad(E)=14.343 E(BOND)=640.452 E(ANGL)=474.735 | | E(DIHE)=639.398 E(IMPR)=111.166 E(VDW )=697.182 E(ELEC)=-15997.087 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=9.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8670.718 E(kin)=2706.945 temperature=188.136 | | Etotal =-11377.663 grad(E)=23.567 E(BOND)=1230.700 E(ANGL)=859.590 | | E(DIHE)=634.839 E(IMPR)=136.235 E(VDW )=614.505 E(ELEC)=-15699.189 | | E(HARM)=832.826 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=8.855 | | 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)=-9378.906 E(kin)=2573.921 temperature=178.890 | | Etotal =-11952.826 grad(E)=21.402 E(BOND)=1029.648 E(ANGL)=762.259 | | E(DIHE)=638.367 E(IMPR)=123.653 E(VDW )=695.084 E(ELEC)=-15880.231 | | E(HARM)=664.691 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=9.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=602.938 E(kin)=190.934 temperature=13.270 | | Etotal =494.143 grad(E)=1.942 E(BOND)=106.230 E(ANGL)=88.746 | | E(DIHE)=3.876 E(IMPR)=8.474 E(VDW )=49.212 E(ELEC)=123.978 | | E(HARM)=282.593 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=1.244 | | 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 468326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8704.013 E(kin)=2849.922 temperature=198.073 | | Etotal =-11553.935 grad(E)=23.822 E(BOND)=1101.495 E(ANGL)=938.310 | | E(DIHE)=634.374 E(IMPR)=149.223 E(VDW )=763.408 E(ELEC)=-15921.986 | | E(HARM)=764.228 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=11.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8653.362 E(kin)=2888.290 temperature=200.739 | | Etotal =-11541.652 grad(E)=22.959 E(BOND)=1125.885 E(ANGL)=858.183 | | E(DIHE)=634.716 E(IMPR)=146.894 E(VDW )=705.884 E(ELEC)=-15829.738 | | E(HARM)=799.945 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=11.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.811 E(kin)=104.022 temperature=7.230 | | Etotal =104.551 grad(E)=1.104 E(BOND)=71.851 E(ANGL)=60.932 | | E(DIHE)=2.593 E(IMPR)=5.764 E(VDW )=45.281 E(ELEC)=69.969 | | E(HARM)=18.946 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9016.134 E(kin)=2731.105 temperature=189.815 | | Etotal =-11747.239 grad(E)=22.181 E(BOND)=1077.766 E(ANGL)=810.221 | | E(DIHE)=636.541 E(IMPR)=135.273 E(VDW )=700.484 E(ELEC)=-15854.985 | | E(HARM)=732.318 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=10.822 | | 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 100 steps ----------------------- | E(kin)+E(total)=560.048 E(kin)=219.875 temperature=15.282 | | Etotal =412.092 grad(E)=1.761 E(BOND)=102.660 E(ANGL)=89.970 | | E(DIHE)=3.769 E(IMPR)=13.695 E(VDW )=47.595 E(ELEC)=103.781 | | E(HARM)=211.382 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8703.064 E(kin)=2884.700 temperature=200.490 | | Etotal =-11587.763 grad(E)=22.538 E(BOND)=1093.196 E(ANGL)=821.703 | | E(DIHE)=649.405 E(IMPR)=127.181 E(VDW )=653.320 E(ELEC)=-15733.823 | | E(HARM)=778.099 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=16.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8717.410 E(kin)=2877.384 temperature=199.981 | | Etotal =-11594.794 grad(E)=22.795 E(BOND)=1111.743 E(ANGL)=844.573 | | E(DIHE)=642.665 E(IMPR)=131.676 E(VDW )=714.035 E(ELEC)=-15811.263 | | E(HARM)=755.226 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=11.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.175 E(kin)=84.756 temperature=5.891 | | Etotal =82.785 grad(E)=0.841 E(BOND)=70.424 E(ANGL)=47.863 | | E(DIHE)=2.889 E(IMPR)=8.721 E(VDW )=40.874 E(ELEC)=47.781 | | E(HARM)=14.414 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=2.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8916.559 E(kin)=2779.865 temperature=193.204 | | Etotal =-11696.424 grad(E)=22.386 E(BOND)=1089.092 E(ANGL)=821.672 | | E(DIHE)=638.583 E(IMPR)=134.074 E(VDW )=705.001 E(ELEC)=-15840.411 | | E(HARM)=739.954 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=11.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=478.584 E(kin)=198.443 temperature=13.792 | | Etotal =347.365 grad(E)=1.545 E(BOND)=94.529 E(ANGL)=80.139 | | E(DIHE)=4.537 E(IMPR)=12.380 E(VDW )=45.911 E(ELEC)=91.466 | | E(HARM)=173.130 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=2.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8775.870 E(kin)=2936.755 temperature=204.108 | | Etotal =-11712.625 grad(E)=22.008 E(BOND)=1045.740 E(ANGL)=779.210 | | E(DIHE)=653.546 E(IMPR)=125.616 E(VDW )=735.889 E(ELEC)=-15789.937 | | E(HARM)=717.857 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=15.374 | | 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)=-8725.409 E(kin)=2891.759 temperature=200.981 | | Etotal =-11617.168 grad(E)=22.749 E(BOND)=1112.413 E(ANGL)=840.298 | | E(DIHE)=653.638 E(IMPR)=131.255 E(VDW )=710.175 E(ELEC)=-15837.567 | | E(HARM)=756.016 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=11.674 | | 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)=20.338 E(kin)=60.803 temperature=4.226 | | Etotal =64.717 grad(E)=0.672 E(BOND)=52.750 E(ANGL)=34.226 | | E(DIHE)=1.371 E(IMPR)=3.492 E(VDW )=33.174 E(ELEC)=53.972 | | E(HARM)=24.208 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=2.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8868.772 E(kin)=2807.838 temperature=195.148 | | Etotal =-11676.610 grad(E)=22.476 E(BOND)=1094.922 E(ANGL)=826.328 | | E(DIHE)=642.346 E(IMPR)=133.369 E(VDW )=706.295 E(ELEC)=-15839.700 | | E(HARM)=743.969 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=11.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=422.772 E(kin)=181.126 temperature=12.588 | | Etotal =304.502 grad(E)=1.388 E(BOND)=86.599 E(ANGL)=71.935 | | E(DIHE)=7.642 E(IMPR)=10.931 E(VDW )=43.140 E(ELEC)=83.692 | | E(HARM)=150.584 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.39986 -10.03855 -28.42266 velocity [A/ps] : 0.03746 0.01786 -0.02047 ang. mom. [amu A/ps] : -26557.86941 29957.81859 3070.57547 kin. ener. [Kcal/mol] : 0.61746 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.39986 -10.03855 -28.42266 velocity [A/ps] : -0.02111 0.01619 -0.01317 ang. mom. [amu A/ps] :-124173.96455 -52477.35304 -58663.31905 kin. ener. [Kcal/mol] : 0.25418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.39986 -10.03855 -28.42266 velocity [A/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)=-8073.665 E(kin)=4356.817 temperature=302.804 | | Etotal =-12430.482 grad(E)=21.575 E(BOND)=1045.740 E(ANGL)=779.210 | | E(DIHE)=653.546 E(IMPR)=125.616 E(VDW )=735.889 E(ELEC)=-15789.937 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=15.374 | | 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 467984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5708.226 E(kin)=4187.198 temperature=291.015 | | Etotal =-9895.424 grad(E)=29.211 E(BOND)=1660.612 E(ANGL)=1181.407 | | E(DIHE)=657.578 E(IMPR)=149.901 E(VDW )=587.069 E(ELEC)=-15369.211 | | E(HARM)=1214.320 E(CDIH)=10.766 E(NCS )=0.000 E(NOE )=12.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6688.082 E(kin)=3929.174 temperature=273.082 | | Etotal =-10617.256 grad(E)=27.096 E(BOND)=1477.766 E(ANGL)=1098.601 | | E(DIHE)=657.962 E(IMPR)=136.927 E(VDW )=727.564 E(ELEC)=-15692.351 | | E(HARM)=955.239 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=12.703 | | 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)=782.765 E(kin)=204.871 temperature=14.239 | | Etotal =678.670 grad(E)=1.652 E(BOND)=128.302 E(ANGL)=105.954 | | E(DIHE)=3.111 E(IMPR)=9.802 E(VDW )=89.224 E(ELEC)=170.716 | | E(HARM)=413.481 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=3.760 | | 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 468706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5723.875 E(kin)=4307.417 temperature=299.370 | | Etotal =-10031.293 grad(E)=29.579 E(BOND)=1674.861 E(ANGL)=1241.149 | | E(DIHE)=643.465 E(IMPR)=147.609 E(VDW )=836.172 E(ELEC)=-15678.663 | | E(HARM)=1086.257 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=14.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5706.865 E(kin)=4322.937 temperature=300.449 | | Etotal =-10029.801 grad(E)=28.756 E(BOND)=1617.860 E(ANGL)=1209.665 | | E(DIHE)=651.266 E(IMPR)=152.527 E(VDW )=693.447 E(ELEC)=-15491.135 | | E(HARM)=1114.826 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=13.963 | | 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)=15.551 E(kin)=76.997 temperature=5.351 | | Etotal =75.706 grad(E)=0.649 E(BOND)=66.263 E(ANGL)=49.824 | | E(DIHE)=4.431 E(IMPR)=2.728 E(VDW )=74.185 E(ELEC)=83.012 | | E(HARM)=27.037 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=1.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6197.473 E(kin)=4126.055 temperature=286.765 | | Etotal =-10323.529 grad(E)=27.926 E(BOND)=1547.813 E(ANGL)=1154.133 | | E(DIHE)=654.614 E(IMPR)=144.727 E(VDW )=710.505 E(ELEC)=-15591.743 | | E(HARM)=1035.033 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=13.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=739.715 E(kin)=250.425 temperature=17.405 | | Etotal =565.189 grad(E)=1.504 E(BOND)=123.825 E(ANGL)=99.690 | | E(DIHE)=5.086 E(IMPR)=10.611 E(VDW )=83.804 E(ELEC)=167.748 | | E(HARM)=303.671 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=3.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5828.053 E(kin)=4288.292 temperature=298.041 | | Etotal =-10116.345 grad(E)=28.512 E(BOND)=1637.405 E(ANGL)=1174.928 | | E(DIHE)=656.127 E(IMPR)=144.867 E(VDW )=650.923 E(ELEC)=-15478.674 | | E(HARM)=1080.071 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=12.997 | | 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)=-5797.742 E(kin)=4331.934 temperature=301.074 | | Etotal =-10129.676 grad(E)=28.532 E(BOND)=1606.208 E(ANGL)=1173.357 | | E(DIHE)=650.799 E(IMPR)=136.543 E(VDW )=780.186 E(ELEC)=-15573.744 | | E(HARM)=1077.048 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=13.394 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.675 E(kin)=63.359 temperature=4.404 | | Etotal =63.108 grad(E)=0.564 E(BOND)=55.186 E(ANGL)=39.289 | | E(DIHE)=2.625 E(IMPR)=4.209 E(VDW )=67.849 E(ELEC)=78.207 | | E(HARM)=4.615 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=1.914 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6064.230 E(kin)=4194.682 temperature=291.535 | | Etotal =-10258.911 grad(E)=28.128 E(BOND)=1567.278 E(ANGL)=1160.541 | | E(DIHE)=653.343 E(IMPR)=141.999 E(VDW )=733.732 E(ELEC)=-15585.743 | | E(HARM)=1049.038 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=13.353 | | 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 150 steps ----------------------- | E(kin)+E(total)=632.935 E(kin)=229.272 temperature=15.935 | | Etotal =471.844 grad(E)=1.303 E(BOND)=109.520 E(ANGL)=84.983 | | E(DIHE)=4.772 E(IMPR)=9.791 E(VDW )=85.414 E(ELEC)=144.466 | | E(HARM)=248.750 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=2.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5884.109 E(kin)=4429.096 temperature=307.827 | | Etotal =-10313.205 grad(E)=27.672 E(BOND)=1517.291 E(ANGL)=1123.810 | | E(DIHE)=657.811 E(IMPR)=159.881 E(VDW )=748.186 E(ELEC)=-15547.173 | | E(HARM)=1003.692 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=15.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5826.353 E(kin)=4328.957 temperature=300.867 | | Etotal =-10155.310 grad(E)=28.439 E(BOND)=1593.982 E(ANGL)=1181.295 | | E(DIHE)=652.981 E(IMPR)=146.953 E(VDW )=697.278 E(ELEC)=-15526.070 | | E(HARM)=1076.214 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=14.195 | | 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)=17.948 E(kin)=52.387 temperature=3.641 | | Etotal =60.018 grad(E)=0.457 E(BOND)=61.073 E(ANGL)=30.510 | | E(DIHE)=4.480 E(IMPR)=5.651 E(VDW )=34.362 E(ELEC)=56.204 | | E(HARM)=43.417 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6004.760 E(kin)=4228.250 temperature=293.868 | | Etotal =-10233.011 grad(E)=28.206 E(BOND)=1573.954 E(ANGL)=1165.729 | | E(DIHE)=653.252 E(IMPR)=143.237 E(VDW )=724.619 E(ELEC)=-15570.825 | | E(HARM)=1055.832 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=13.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=557.804 E(kin)=208.545 temperature=14.494 | | Etotal =412.178 grad(E)=1.159 E(BOND)=100.311 E(ANGL)=75.697 | | E(DIHE)=4.704 E(IMPR)=9.191 E(VDW )=77.563 E(ELEC)=130.806 | | E(HARM)=216.834 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=2.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40209 -10.03656 -28.42307 velocity [A/ps] : -0.00197 -0.02088 0.07132 ang. mom. [amu A/ps] : -23070.47135 -12759.79206 45614.86603 kin. ener. [Kcal/mol] : 1.59397 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40209 -10.03656 -28.42307 velocity [A/ps] : 0.01465 0.01547 0.03437 ang. mom. [amu A/ps] :-180435.46784-509442.40306-105365.13155 kin. ener. [Kcal/mol] : 0.47172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40209 -10.03656 -28.42307 velocity [A/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)=-5585.990 E(kin)=5730.906 temperature=398.304 | | Etotal =-11316.897 grad(E)=27.155 E(BOND)=1517.291 E(ANGL)=1123.810 | | E(DIHE)=657.811 E(IMPR)=159.881 E(VDW )=748.186 E(ELEC)=-15547.173 | | E(HARM)=0.000 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=15.312 | | 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 468687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2760.344 E(kin)=5534.857 temperature=384.679 | | Etotal =-8295.201 grad(E)=34.093 E(BOND)=2243.831 E(ANGL)=1556.212 | | E(DIHE)=661.158 E(IMPR)=161.086 E(VDW )=569.100 E(ELEC)=-15092.398 | | E(HARM)=1579.068 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=18.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3967.704 E(kin)=5289.347 temperature=367.616 | | Etotal =-9257.050 grad(E)=31.977 E(BOND)=1960.088 E(ANGL)=1414.855 | | E(DIHE)=653.959 E(IMPR)=156.755 E(VDW )=734.952 E(ELEC)=-15391.203 | | E(HARM)=1187.064 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=16.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=925.326 E(kin)=210.644 temperature=14.640 | | Etotal =818.155 grad(E)=1.583 E(BOND)=148.209 E(ANGL)=110.774 | | E(DIHE)=6.589 E(IMPR)=8.030 E(VDW )=98.747 E(ELEC)=197.383 | | E(HARM)=518.260 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=2.853 | | 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 469512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2777.392 E(kin)=5758.894 temperature=400.250 | | Etotal =-8536.286 grad(E)=34.252 E(BOND)=2145.724 E(ANGL)=1607.585 | | E(DIHE)=649.168 E(IMPR)=149.153 E(VDW )=778.100 E(ELEC)=-15353.119 | | E(HARM)=1461.277 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=16.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2730.633 E(kin)=5764.987 temperature=400.673 | | Etotal =-8495.619 grad(E)=33.806 E(BOND)=2142.897 E(ANGL)=1534.625 | | E(DIHE)=652.955 E(IMPR)=153.310 E(VDW )=694.807 E(ELEC)=-15169.908 | | E(HARM)=1469.283 E(CDIH)=10.305 E(NCS )=0.000 E(NOE )=16.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.730 E(kin)=67.093 temperature=4.663 | | Etotal =69.982 grad(E)=0.461 E(BOND)=71.674 E(ANGL)=52.695 | | E(DIHE)=3.359 E(IMPR)=5.557 E(VDW )=75.246 E(ELEC)=93.797 | | E(HARM)=37.275 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=1.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3349.168 E(kin)=5527.167 temperature=384.144 | | Etotal =-8876.335 grad(E)=32.891 E(BOND)=2051.493 E(ANGL)=1474.740 | | E(DIHE)=653.457 E(IMPR)=155.033 E(VDW )=714.879 E(ELEC)=-15280.555 | | E(HARM)=1328.174 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=16.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=900.520 E(kin)=284.595 temperature=19.780 | | Etotal =694.321 grad(E)=1.482 E(BOND)=148.008 E(ANGL)=105.404 | | E(DIHE)=5.254 E(IMPR)=7.117 E(VDW )=90.052 E(ELEC)=190.057 | | E(HARM)=393.578 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=2.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2820.420 E(kin)=5735.092 temperature=398.595 | | Etotal =-8555.512 grad(E)=33.986 E(BOND)=2100.524 E(ANGL)=1510.281 | | E(DIHE)=662.832 E(IMPR)=169.799 E(VDW )=674.580 E(ELEC)=-15088.098 | | E(HARM)=1384.814 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=22.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.474 E(kin)=5760.991 temperature=400.395 | | Etotal =-8574.466 grad(E)=33.677 E(BOND)=2130.147 E(ANGL)=1524.530 | | E(DIHE)=653.225 E(IMPR)=154.735 E(VDW )=725.782 E(ELEC)=-15187.775 | | E(HARM)=1396.362 E(CDIH)=9.230 E(NCS )=0.000 E(NOE )=19.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.108 E(kin)=67.404 temperature=4.685 | | Etotal =71.559 grad(E)=0.570 E(BOND)=60.718 E(ANGL)=47.119 | | E(DIHE)=6.880 E(IMPR)=5.583 E(VDW )=29.577 E(ELEC)=64.465 | | E(HARM)=38.298 E(CDIH)=2.843 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3170.604 E(kin)=5605.108 temperature=389.561 | | Etotal =-8775.712 grad(E)=33.153 E(BOND)=2077.711 E(ANGL)=1491.336 | | E(DIHE)=653.380 E(IMPR)=154.934 E(VDW )=718.514 E(ELEC)=-15249.629 | | E(HARM)=1350.903 E(CDIH)=9.932 E(NCS )=0.000 E(NOE )=17.207 | | 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 150 steps ----------------------- | E(kin)+E(total)=777.636 E(kin)=260.116 temperature=18.078 | | Etotal =585.956 grad(E)=1.308 E(BOND)=131.179 E(ANGL)=93.261 | | E(DIHE)=5.847 E(IMPR)=6.646 E(VDW )=75.659 E(ELEC)=165.467 | | E(HARM)=323.715 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2861.082 E(kin)=5896.024 temperature=409.780 | | Etotal =-8757.106 grad(E)=32.612 E(BOND)=2009.464 E(ANGL)=1454.605 | | E(DIHE)=665.099 E(IMPR)=157.450 E(VDW )=774.561 E(ELEC)=-15151.316 | | E(HARM)=1310.704 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=13.052 | | 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)=-2851.920 E(kin)=5765.413 temperature=400.703 | | Etotal =-8617.333 grad(E)=33.620 E(BOND)=2100.733 E(ANGL)=1531.268 | | E(DIHE)=666.859 E(IMPR)=157.470 E(VDW )=688.541 E(ELEC)=-15158.851 | | E(HARM)=1366.583 E(CDIH)=9.943 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.418 E(kin)=73.105 temperature=5.081 | | Etotal =71.669 grad(E)=0.655 E(BOND)=74.673 E(ANGL)=46.999 | | E(DIHE)=3.273 E(IMPR)=4.700 E(VDW )=46.311 E(ELEC)=53.612 | | E(HARM)=23.141 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3090.933 E(kin)=5645.184 temperature=392.347 | | Etotal =-8736.117 grad(E)=33.270 E(BOND)=2083.466 E(ANGL)=1501.319 | | E(DIHE)=656.750 E(IMPR)=155.568 E(VDW )=711.021 E(ELEC)=-15226.934 | | E(HARM)=1354.823 E(CDIH)=9.935 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 200 steps ----------------------- | E(kin)+E(total)=687.469 E(kin)=238.537 temperature=16.579 | | Etotal =513.319 grad(E)=1.196 E(BOND)=119.997 E(ANGL)=85.874 | | E(DIHE)=7.899 E(IMPR)=6.313 E(VDW )=70.695 E(ELEC)=150.991 | | E(HARM)=280.666 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=3.259 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40315 -10.03692 -28.41833 velocity [A/ps] : -0.02352 -0.01088 0.03529 ang. mom. [amu A/ps] : 13835.94089-137142.47890 98057.48038 kin. ener. [Kcal/mol] : 0.55272 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40315 -10.03692 -28.41833 velocity [A/ps] : -0.03259 0.00365 0.02117 ang. mom. [amu A/ps] : 191720.20526 147403.17456 24271.71636 kin. ener. [Kcal/mol] : 0.43944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40315 -10.03692 -28.41833 velocity [A/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)=-2958.745 E(kin)=7109.066 temperature=494.088 | | Etotal =-10067.811 grad(E)=32.033 E(BOND)=2009.464 E(ANGL)=1454.605 | | E(DIHE)=665.099 E(IMPR)=157.450 E(VDW )=774.561 E(ELEC)=-15151.316 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=13.052 | | 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 468987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=219.277 E(kin)=7024.861 temperature=488.236 | | Etotal =-6805.584 grad(E)=38.119 E(BOND)=2705.937 E(ANGL)=1869.063 | | E(DIHE)=653.549 E(IMPR)=175.058 E(VDW )=582.518 E(ELEC)=-14722.159 | | E(HARM)=1903.632 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=18.603 | | 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)=-1163.437 E(kin)=6672.553 temperature=463.750 | | Etotal =-7835.990 grad(E)=36.132 E(BOND)=2423.843 E(ANGL)=1744.792 | | E(DIHE)=660.462 E(IMPR)=163.692 E(VDW )=723.449 E(ELEC)=-15010.662 | | E(HARM)=1430.835 E(CDIH)=11.046 E(NCS )=0.000 E(NOE )=16.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1066.150 E(kin)=243.581 temperature=16.929 | | Etotal =960.295 grad(E)=1.567 E(BOND)=173.788 E(ANGL)=132.154 | | E(DIHE)=3.754 E(IMPR)=13.510 E(VDW )=118.174 E(ELEC)=177.547 | | E(HARM)=645.446 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=2.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=148.315 E(kin)=7151.479 temperature=497.036 | | Etotal =-7003.164 grad(E)=38.554 E(BOND)=2686.367 E(ANGL)=1976.346 | | E(DIHE)=644.780 E(IMPR)=172.598 E(VDW )=751.527 E(ELEC)=-14970.435 | | E(HARM)=1711.758 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=19.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=224.524 E(kin)=7210.762 temperature=501.156 | | Etotal =-6986.238 grad(E)=37.984 E(BOND)=2642.065 E(ANGL)=1897.577 | | E(DIHE)=649.133 E(IMPR)=176.485 E(VDW )=655.649 E(ELEC)=-14769.788 | | E(HARM)=1728.444 E(CDIH)=11.607 E(NCS )=0.000 E(NOE )=22.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.471 E(kin)=96.607 temperature=6.714 | | Etotal =110.530 grad(E)=0.669 E(BOND)=72.988 E(ANGL)=64.032 | | E(DIHE)=3.665 E(IMPR)=3.233 E(VDW )=46.689 E(ELEC)=79.842 | | E(HARM)=61.842 E(CDIH)=3.815 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-469.456 E(kin)=6941.658 temperature=482.453 | | Etotal =-7411.114 grad(E)=37.058 E(BOND)=2532.954 E(ANGL)=1821.184 | | E(DIHE)=654.798 E(IMPR)=170.089 E(VDW )=689.549 E(ELEC)=-14890.225 | | E(HARM)=1579.640 E(CDIH)=11.326 E(NCS )=0.000 E(NOE )=19.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1025.315 E(kin)=326.725 temperature=22.708 | | Etotal =804.805 grad(E)=1.519 E(BOND)=172.250 E(ANGL)=128.912 | | E(DIHE)=6.771 E(IMPR)=11.722 E(VDW )=96.030 E(ELEC)=182.904 | | E(HARM)=482.032 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=3.924 | | 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 469564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=79.020 E(kin)=7098.915 temperature=493.383 | | Etotal =-7019.895 grad(E)=37.944 E(BOND)=2623.195 E(ANGL)=1898.532 | | E(DIHE)=657.265 E(IMPR)=177.399 E(VDW )=669.599 E(ELEC)=-14752.378 | | E(HARM)=1677.912 E(CDIH)=9.298 E(NCS )=0.000 E(NOE )=19.282 | | 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)=45.889 E(kin)=7202.363 temperature=500.572 | | Etotal =-7156.473 grad(E)=37.678 E(BOND)=2600.141 E(ANGL)=1864.504 | | E(DIHE)=650.175 E(IMPR)=176.505 E(VDW )=707.226 E(ELEC)=-14858.232 | | E(HARM)=1669.116 E(CDIH)=11.905 E(NCS )=0.000 E(NOE )=22.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.590 E(kin)=95.072 temperature=6.608 | | Etotal =101.515 grad(E)=0.667 E(BOND)=65.699 E(ANGL)=67.700 | | E(DIHE)=4.854 E(IMPR)=5.586 E(VDW )=47.651 E(ELEC)=67.332 | | E(HARM)=23.827 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=4.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-297.674 E(kin)=7028.559 temperature=488.493 | | Etotal =-7326.234 grad(E)=37.264 E(BOND)=2555.349 E(ANGL)=1835.624 | | E(DIHE)=653.257 E(IMPR)=172.227 E(VDW )=695.441 E(ELEC)=-14879.561 | | E(HARM)=1609.465 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=20.443 | | 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)=872.315 E(kin)=298.803 temperature=20.767 | | Etotal =670.561 grad(E)=1.331 E(BOND)=149.070 E(ANGL)=114.121 | | E(DIHE)=6.571 E(IMPR)=10.543 E(VDW )=83.511 E(ELEC)=155.053 | | E(HARM)=396.070 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=4.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=159.633 E(kin)=7330.152 temperature=509.454 | | Etotal =-7170.520 grad(E)=36.778 E(BOND)=2499.343 E(ANGL)=1806.697 | | E(DIHE)=667.543 E(IMPR)=182.153 E(VDW )=648.583 E(ELEC)=-14690.783 | | E(HARM)=1687.799 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=16.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=119.560 E(kin)=7185.785 temperature=499.420 | | Etotal =-7066.225 grad(E)=37.692 E(BOND)=2604.720 E(ANGL)=1904.702 | | E(DIHE)=663.791 E(IMPR)=182.019 E(VDW )=697.328 E(ELEC)=-14835.271 | | E(HARM)=1686.322 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=17.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.534 E(kin)=73.514 temperature=5.109 | | Etotal =75.399 grad(E)=0.605 E(BOND)=81.642 E(ANGL)=58.586 | | E(DIHE)=3.128 E(IMPR)=3.066 E(VDW )=32.845 E(ELEC)=91.900 | | E(HARM)=15.792 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=2.837 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-193.366 E(kin)=7067.866 temperature=491.225 | | Etotal =-7261.232 grad(E)=37.371 E(BOND)=2567.692 E(ANGL)=1852.894 | | E(DIHE)=655.890 E(IMPR)=174.675 E(VDW )=695.913 E(ELEC)=-14868.488 | | E(HARM)=1628.679 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=19.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=776.805 E(kin)=270.090 temperature=18.772 | | Etotal =592.736 grad(E)=1.206 E(BOND)=137.076 E(ANGL)=107.334 | | E(DIHE)=7.459 E(IMPR)=10.183 E(VDW )=74.168 E(ELEC)=143.214 | | E(HARM)=344.708 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=4.145 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.01782 -0.03000 0.03353 ang. mom. [amu A/ps] : -39011.65788 163746.58173 98029.40591 kin. ener. [Kcal/mol] : 0.67553 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.07779 -0.01440 0.01329 ang. mom. [amu A/ps] : 221865.01398-198326.10919-101542.34314 kin. ener. [Kcal/mol] : 1.85624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 469030 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)=-298.837 E(kin)=7224.396 temperature=502.104 | | Etotal =-7523.233 grad(E)=36.304 E(BOND)=2499.343 E(ANGL)=1806.697 | | E(DIHE)=2002.629 E(IMPR)=182.153 E(VDW )=648.583 E(ELEC)=-14690.783 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=16.933 | | 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 468933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-107.620 E(kin)=7227.004 temperature=502.285 | | Etotal =-7334.623 grad(E)=37.010 E(BOND)=2470.021 E(ANGL)=1992.650 | | E(DIHE)=1681.511 E(IMPR)=182.839 E(VDW )=459.128 E(ELEC)=-14166.379 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=30.407 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-152.541 E(kin)=7171.275 temperature=498.412 | | Etotal =-7323.816 grad(E)=36.942 E(BOND)=2489.999 E(ANGL)=1987.898 | | E(DIHE)=1814.997 E(IMPR)=197.860 E(VDW )=641.777 E(ELEC)=-14493.575 | | E(HARM)=0.000 E(CDIH)=15.227 E(NCS )=0.000 E(NOE )=22.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.097 E(kin)=88.092 temperature=6.123 | | Etotal =117.134 grad(E)=0.452 E(BOND)=81.932 E(ANGL)=70.375 | | E(DIHE)=86.889 E(IMPR)=11.428 E(VDW )=93.356 E(ELEC)=178.945 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-484.642 E(kin)=7263.010 temperature=504.787 | | Etotal =-7747.652 grad(E)=36.739 E(BOND)=2412.984 E(ANGL)=2000.519 | | E(DIHE)=1641.948 E(IMPR)=191.024 E(VDW )=366.606 E(ELEC)=-14417.813 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=39.578 | | 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)=-303.205 E(kin)=7243.077 temperature=503.402 | | Etotal =-7546.281 grad(E)=36.722 E(BOND)=2443.048 E(ANGL)=2014.501 | | E(DIHE)=1648.336 E(IMPR)=196.719 E(VDW )=371.466 E(ELEC)=-14270.882 | | E(HARM)=0.000 E(CDIH)=15.143 E(NCS )=0.000 E(NOE )=35.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.481 E(kin)=66.110 temperature=4.595 | | Etotal =108.756 grad(E)=0.372 E(BOND)=73.563 E(ANGL)=41.125 | | E(DIHE)=15.018 E(IMPR)=5.757 E(VDW )=28.462 E(ELEC)=67.049 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=3.770 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-227.873 E(kin)=7207.176 temperature=500.907 | | Etotal =-7435.049 grad(E)=36.832 E(BOND)=2466.523 E(ANGL)=2001.199 | | E(DIHE)=1731.666 E(IMPR)=197.289 E(VDW )=506.622 E(ELEC)=-14382.229 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=28.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.884 E(kin)=85.757 temperature=5.960 | | Etotal =158.577 grad(E)=0.429 E(BOND)=81.322 E(ANGL)=59.151 | | E(DIHE)=104.075 E(IMPR)=9.066 E(VDW )=151.756 E(ELEC)=175.090 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=8.982 | | 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 471319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-719.346 E(kin)=7276.599 temperature=505.732 | | Etotal =-7995.944 grad(E)=36.004 E(BOND)=2248.458 E(ANGL)=2048.513 | | E(DIHE)=1621.435 E(IMPR)=218.151 E(VDW )=351.723 E(ELEC)=-14526.564 | | E(HARM)=0.000 E(CDIH)=19.793 E(NCS )=0.000 E(NOE )=22.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-607.494 E(kin)=7222.761 temperature=501.990 | | Etotal =-7830.255 grad(E)=36.344 E(BOND)=2401.227 E(ANGL)=2063.719 | | E(DIHE)=1630.077 E(IMPR)=206.807 E(VDW )=393.218 E(ELEC)=-14569.489 | | E(HARM)=0.000 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=28.767 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.024 E(kin)=66.018 temperature=4.588 | | Etotal =89.185 grad(E)=0.314 E(BOND)=69.323 E(ANGL)=43.844 | | E(DIHE)=10.130 E(IMPR)=6.646 E(VDW )=32.086 E(ELEC)=58.392 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=7.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-354.413 E(kin)=7212.371 temperature=501.268 | | Etotal =-7566.784 grad(E)=36.670 E(BOND)=2444.758 E(ANGL)=2022.039 | | E(DIHE)=1697.803 E(IMPR)=200.462 E(VDW )=468.820 E(ELEC)=-14444.649 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=28.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.873 E(kin)=80.060 temperature=5.564 | | Etotal =232.646 grad(E)=0.456 E(BOND)=83.416 E(ANGL)=61.984 | | E(DIHE)=97.717 E(IMPR)=9.469 E(VDW )=136.214 E(ELEC)=171.367 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=8.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-831.130 E(kin)=7144.711 temperature=496.565 | | Etotal =-7975.841 grad(E)=36.187 E(BOND)=2403.014 E(ANGL)=2105.580 | | E(DIHE)=1572.034 E(IMPR)=217.243 E(VDW )=402.567 E(ELEC)=-14727.487 | | E(HARM)=0.000 E(CDIH)=14.925 E(NCS )=0.000 E(NOE )=36.284 | | 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)=-796.632 E(kin)=7205.521 temperature=500.792 | | Etotal =-8002.153 grad(E)=36.074 E(BOND)=2376.482 E(ANGL)=2046.981 | | E(DIHE)=1586.868 E(IMPR)=217.525 E(VDW )=402.565 E(ELEC)=-14681.890 | | E(HARM)=0.000 E(CDIH)=14.147 E(NCS )=0.000 E(NOE )=35.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.516 E(kin)=62.761 temperature=4.362 | | Etotal =77.863 grad(E)=0.319 E(BOND)=61.107 E(ANGL)=46.716 | | E(DIHE)=15.392 E(IMPR)=6.352 E(VDW )=24.880 E(ELEC)=54.347 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=6.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-464.968 E(kin)=7210.658 temperature=501.149 | | Etotal =-7675.626 grad(E)=36.521 E(BOND)=2427.689 E(ANGL)=2028.275 | | E(DIHE)=1670.069 E(IMPR)=204.728 E(VDW )=452.257 E(ELEC)=-14503.959 | | E(HARM)=0.000 E(CDIH)=14.984 E(NCS )=0.000 E(NOE )=30.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=264.337 E(kin)=76.163 temperature=5.293 | | Etotal =278.655 grad(E)=0.498 E(BOND)=83.822 E(ANGL)=59.529 | | E(DIHE)=97.613 E(IMPR)=11.486 E(VDW )=122.039 E(ELEC)=182.528 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=8.711 | | 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 480737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-983.115 E(kin)=7210.830 temperature=501.161 | | Etotal =-8193.945 grad(E)=36.014 E(BOND)=2393.021 E(ANGL)=2073.895 | | E(DIHE)=1558.027 E(IMPR)=206.155 E(VDW )=511.727 E(ELEC)=-14985.786 | | E(HARM)=0.000 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=34.701 | | 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)=-944.870 E(kin)=7214.302 temperature=501.402 | | Etotal =-8159.172 grad(E)=35.937 E(BOND)=2363.284 E(ANGL)=2084.233 | | E(DIHE)=1575.781 E(IMPR)=218.560 E(VDW )=465.495 E(ELEC)=-14906.949 | | E(HARM)=0.000 E(CDIH)=16.352 E(NCS )=0.000 E(NOE )=24.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.298 E(kin)=61.984 temperature=4.308 | | Etotal =75.692 grad(E)=0.334 E(BOND)=60.322 E(ANGL)=34.507 | | E(DIHE)=14.790 E(IMPR)=4.206 E(VDW )=40.086 E(ELEC)=67.331 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=4.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-560.948 E(kin)=7211.387 temperature=501.200 | | Etotal =-7772.335 grad(E)=36.404 E(BOND)=2414.808 E(ANGL)=2039.466 | | E(DIHE)=1651.211 E(IMPR)=207.494 E(VDW )=454.904 E(ELEC)=-14584.557 | | E(HARM)=0.000 E(CDIH)=15.258 E(NCS )=0.000 E(NOE )=29.080 | | 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 250 steps ----------------------- | E(kin)+E(total)=305.900 E(kin)=73.560 temperature=5.113 | | Etotal =317.294 grad(E)=0.525 E(BOND)=83.740 E(ANGL)=59.784 | | E(DIHE)=95.335 E(IMPR)=11.819 E(VDW )=110.744 E(ELEC)=231.396 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=8.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1136.995 E(kin)=7182.297 temperature=499.178 | | Etotal =-8319.292 grad(E)=35.975 E(BOND)=2397.650 E(ANGL)=2073.093 | | E(DIHE)=1535.924 E(IMPR)=214.745 E(VDW )=455.519 E(ELEC)=-15049.025 | | E(HARM)=0.000 E(CDIH)=18.670 E(NCS )=0.000 E(NOE )=34.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1054.246 E(kin)=7213.030 temperature=501.314 | | Etotal =-8267.276 grad(E)=35.868 E(BOND)=2350.348 E(ANGL)=2076.998 | | E(DIHE)=1541.903 E(IMPR)=215.143 E(VDW )=485.655 E(ELEC)=-14980.501 | | E(HARM)=0.000 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=28.533 | | 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)=43.630 E(kin)=51.548 temperature=3.583 | | Etotal =68.089 grad(E)=0.272 E(BOND)=65.858 E(ANGL)=27.023 | | E(DIHE)=12.194 E(IMPR)=7.142 E(VDW )=25.364 E(ELEC)=45.296 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=6.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-643.165 E(kin)=7211.661 temperature=501.219 | | Etotal =-7854.825 grad(E)=36.315 E(BOND)=2404.065 E(ANGL)=2045.722 | | E(DIHE)=1632.993 E(IMPR)=208.769 E(VDW )=460.029 E(ELEC)=-14650.548 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=28.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=334.804 E(kin)=70.374 temperature=4.891 | | Etotal =344.517 grad(E)=0.531 E(BOND)=84.520 E(ANGL)=57.409 | | E(DIHE)=96.220 E(IMPR)=11.534 E(VDW )=102.268 E(ELEC)=258.333 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=8.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1351.620 E(kin)=7164.663 temperature=497.952 | | Etotal =-8516.283 grad(E)=35.852 E(BOND)=2440.133 E(ANGL)=2077.377 | | E(DIHE)=1494.938 E(IMPR)=224.543 E(VDW )=381.790 E(ELEC)=-15186.065 | | E(HARM)=0.000 E(CDIH)=16.249 E(NCS )=0.000 E(NOE )=34.752 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1230.470 E(kin)=7220.021 temperature=501.800 | | Etotal =-8450.491 grad(E)=35.698 E(BOND)=2330.551 E(ANGL)=2054.960 | | E(DIHE)=1529.296 E(IMPR)=224.491 E(VDW )=456.266 E(ELEC)=-15093.283 | | E(HARM)=0.000 E(CDIH)=17.874 E(NCS )=0.000 E(NOE )=29.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.683 E(kin)=36.492 temperature=2.536 | | Etotal =74.389 grad(E)=0.193 E(BOND)=67.910 E(ANGL)=26.626 | | E(DIHE)=14.552 E(IMPR)=6.603 E(VDW )=33.245 E(ELEC)=42.317 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=4.152 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-727.065 E(kin)=7212.855 temperature=501.302 | | Etotal =-7939.921 grad(E)=36.226 E(BOND)=2393.563 E(ANGL)=2047.041 | | E(DIHE)=1618.179 E(IMPR)=211.015 E(VDW )=459.492 E(ELEC)=-14713.796 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=29.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=372.616 E(kin)=66.662 temperature=4.633 | | Etotal =382.065 grad(E)=0.542 E(BOND)=86.277 E(ANGL)=54.191 | | E(DIHE)=96.346 E(IMPR)=12.269 E(VDW )=95.521 E(ELEC)=285.412 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=7.775 | | 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 503849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1523.070 E(kin)=7230.795 temperature=502.548 | | Etotal =-8753.865 grad(E)=34.879 E(BOND)=2338.666 E(ANGL)=2049.268 | | E(DIHE)=1516.356 E(IMPR)=235.626 E(VDW )=554.658 E(ELEC)=-15487.924 | | E(HARM)=0.000 E(CDIH)=18.820 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1430.783 E(kin)=7215.480 temperature=501.484 | | Etotal =-8646.262 grad(E)=35.407 E(BOND)=2290.756 E(ANGL)=2012.990 | | E(DIHE)=1507.161 E(IMPR)=228.689 E(VDW )=475.576 E(ELEC)=-15205.866 | | E(HARM)=0.000 E(CDIH)=16.751 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 50 steps ----------------------- | E(kin)+E(total)=52.852 E(kin)=36.322 temperature=2.524 | | Etotal =66.145 grad(E)=0.295 E(BOND)=57.047 E(ANGL)=41.262 | | E(DIHE)=8.684 E(IMPR)=3.198 E(VDW )=68.733 E(ELEC)=110.954 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-815.030 E(kin)=7213.183 temperature=501.324 | | Etotal =-8028.213 grad(E)=36.124 E(BOND)=2380.712 E(ANGL)=2042.785 | | E(DIHE)=1604.302 E(IMPR)=213.224 E(VDW )=461.502 E(ELEC)=-14775.304 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=28.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=419.525 E(kin)=63.671 temperature=4.425 | | Etotal =427.602 grad(E)=0.584 E(BOND)=89.867 E(ANGL)=53.938 | | E(DIHE)=97.364 E(IMPR)=12.929 E(VDW )=92.750 E(ELEC)=315.118 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=7.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1540.014 E(kin)=7208.392 temperature=500.991 | | Etotal =-8748.406 grad(E)=35.219 E(BOND)=2429.330 E(ANGL)=1973.188 | | E(DIHE)=1528.904 E(IMPR)=237.037 E(VDW )=474.598 E(ELEC)=-15442.105 | | E(HARM)=0.000 E(CDIH)=21.908 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)=-1530.489 E(kin)=7195.992 temperature=500.130 | | Etotal =-8726.482 grad(E)=35.324 E(BOND)=2293.822 E(ANGL)=2050.526 | | E(DIHE)=1529.134 E(IMPR)=244.300 E(VDW )=491.556 E(ELEC)=-15379.687 | | E(HARM)=0.000 E(CDIH)=15.868 E(NCS )=0.000 E(NOE )=28.000 | | 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)=16.346 E(kin)=42.575 temperature=2.959 | | Etotal =44.375 grad(E)=0.283 E(BOND)=69.181 E(ANGL)=37.413 | | E(DIHE)=14.542 E(IMPR)=4.655 E(VDW )=22.481 E(ELEC)=56.271 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=3.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-894.526 E(kin)=7211.273 temperature=501.192 | | Etotal =-8105.799 grad(E)=36.035 E(BOND)=2371.057 E(ANGL)=2043.645 | | E(DIHE)=1595.950 E(IMPR)=216.677 E(VDW )=464.842 E(ELEC)=-14842.458 | | E(HARM)=0.000 E(CDIH)=15.714 E(NCS )=0.000 E(NOE )=28.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=455.007 E(kin)=61.920 temperature=4.304 | | Etotal =459.241 grad(E)=0.613 E(BOND)=91.957 E(ANGL)=52.416 | | E(DIHE)=94.911 E(IMPR)=15.696 E(VDW )=88.273 E(ELEC)=353.122 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=7.153 | | 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 518665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1553.754 E(kin)=7196.258 temperature=500.148 | | Etotal =-8750.011 grad(E)=35.009 E(BOND)=2339.583 E(ANGL)=2021.171 | | E(DIHE)=1519.968 E(IMPR)=225.982 E(VDW )=482.869 E(ELEC)=-15387.291 | | E(HARM)=0.000 E(CDIH)=24.542 E(NCS )=0.000 E(NOE )=23.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1575.530 E(kin)=7194.696 temperature=500.039 | | Etotal =-8770.226 grad(E)=35.265 E(BOND)=2291.215 E(ANGL)=2046.815 | | E(DIHE)=1530.572 E(IMPR)=234.297 E(VDW )=475.484 E(ELEC)=-15395.579 | | E(HARM)=0.000 E(CDIH)=18.896 E(NCS )=0.000 E(NOE )=28.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.627 E(kin)=37.963 temperature=2.638 | | Etotal =42.733 grad(E)=0.181 E(BOND)=54.425 E(ANGL)=29.020 | | E(DIHE)=6.271 E(IMPR)=4.160 E(VDW )=13.860 E(ELEC)=56.191 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=3.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-962.626 E(kin)=7209.615 temperature=501.076 | | Etotal =-8172.241 grad(E)=35.958 E(BOND)=2363.073 E(ANGL)=2043.962 | | E(DIHE)=1589.412 E(IMPR)=218.439 E(VDW )=465.906 E(ELEC)=-14897.770 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=28.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=477.632 E(kin)=60.163 temperature=4.181 | | Etotal =479.297 grad(E)=0.628 E(BOND)=92.089 E(ANGL)=50.575 | | E(DIHE)=92.173 E(IMPR)=15.856 E(VDW )=83.918 E(ELEC)=374.267 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=6.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1556.135 E(kin)=7232.351 temperature=502.657 | | Etotal =-8788.486 grad(E)=35.173 E(BOND)=2340.337 E(ANGL)=1976.864 | | E(DIHE)=1489.865 E(IMPR)=207.568 E(VDW )=423.855 E(ELEC)=-15259.824 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=24.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1540.342 E(kin)=7196.347 temperature=500.154 | | Etotal =-8736.689 grad(E)=35.334 E(BOND)=2306.393 E(ANGL)=2053.687 | | E(DIHE)=1508.417 E(IMPR)=213.028 E(VDW )=487.522 E(ELEC)=-15344.950 | | E(HARM)=0.000 E(CDIH)=16.551 E(NCS )=0.000 E(NOE )=22.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.050 E(kin)=32.423 temperature=2.253 | | Etotal =34.330 grad(E)=0.211 E(BOND)=55.512 E(ANGL)=31.518 | | E(DIHE)=11.643 E(IMPR)=9.169 E(VDW )=53.233 E(ELEC)=84.164 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=3.813 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1015.146 E(kin)=7208.409 temperature=500.993 | | Etotal =-8223.555 grad(E)=35.901 E(BOND)=2357.920 E(ANGL)=2044.846 | | E(DIHE)=1582.049 E(IMPR)=217.947 E(VDW )=467.871 E(ELEC)=-14938.423 | | E(HARM)=0.000 E(CDIH)=16.080 E(NCS )=0.000 E(NOE )=28.155 | | 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 550 steps ----------------------- | E(kin)+E(total)=484.760 E(kin)=58.315 temperature=4.053 | | Etotal =485.056 grad(E)=0.628 E(BOND)=90.858 E(ANGL)=49.228 | | E(DIHE)=90.983 E(IMPR)=15.447 E(VDW )=81.843 E(ELEC)=380.148 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=6.868 | | 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 534515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1750.590 E(kin)=7247.677 temperature=503.722 | | Etotal =-8998.267 grad(E)=35.291 E(BOND)=2266.620 E(ANGL)=2045.338 | | E(DIHE)=1494.060 E(IMPR)=194.904 E(VDW )=433.651 E(ELEC)=-15471.808 | | E(HARM)=0.000 E(CDIH)=14.471 E(NCS )=0.000 E(NOE )=24.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.152 E(kin)=7219.535 temperature=501.766 | | Etotal =-8875.686 grad(E)=35.204 E(BOND)=2285.895 E(ANGL)=2031.753 | | E(DIHE)=1489.851 E(IMPR)=210.238 E(VDW )=429.961 E(ELEC)=-15362.619 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=22.900 | | 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)=50.394 E(kin)=58.359 temperature=4.056 | | Etotal =73.581 grad(E)=0.229 E(BOND)=61.661 E(ANGL)=36.216 | | E(DIHE)=9.184 E(IMPR)=6.899 E(VDW )=9.412 E(ELEC)=77.347 | | E(HARM)=0.000 E(CDIH)=5.461 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1068.563 E(kin)=7209.336 temperature=501.057 | | Etotal =-8277.899 grad(E)=35.843 E(BOND)=2351.918 E(ANGL)=2043.755 | | E(DIHE)=1574.366 E(IMPR)=217.305 E(VDW )=464.712 E(ELEC)=-14973.773 | | E(HARM)=0.000 E(CDIH)=16.101 E(NCS )=0.000 E(NOE )=27.717 | | 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 600 steps ----------------------- | E(kin)+E(total)=496.999 E(kin)=58.400 temperature=4.059 | | Etotal =498.609 grad(E)=0.635 E(BOND)=90.996 E(ANGL)=48.413 | | E(DIHE)=90.799 E(IMPR)=15.074 E(VDW )=79.103 E(ELEC)=383.032 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=6.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1742.526 E(kin)=7189.241 temperature=499.660 | | Etotal =-8931.767 grad(E)=35.379 E(BOND)=2286.835 E(ANGL)=2056.580 | | E(DIHE)=1516.096 E(IMPR)=227.922 E(VDW )=425.343 E(ELEC)=-15485.037 | | E(HARM)=0.000 E(CDIH)=16.957 E(NCS )=0.000 E(NOE )=23.537 | | 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)=-1735.935 E(kin)=7191.752 temperature=499.835 | | Etotal =-8927.687 grad(E)=35.149 E(BOND)=2275.388 E(ANGL)=2040.452 | | E(DIHE)=1488.297 E(IMPR)=222.634 E(VDW )=461.589 E(ELEC)=-15461.592 | | E(HARM)=0.000 E(CDIH)=17.966 E(NCS )=0.000 E(NOE )=27.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.240 E(kin)=42.177 temperature=2.931 | | Etotal =46.831 grad(E)=0.272 E(BOND)=56.749 E(ANGL)=27.633 | | E(DIHE)=10.522 E(IMPR)=11.012 E(VDW )=22.724 E(ELEC)=42.795 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=5.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1119.899 E(kin)=7207.984 temperature=500.963 | | Etotal =-8327.883 grad(E)=35.790 E(BOND)=2346.031 E(ANGL)=2043.501 | | E(DIHE)=1567.745 E(IMPR)=217.715 E(VDW )=464.471 E(ELEC)=-15011.297 | | E(HARM)=0.000 E(CDIH)=16.244 E(NCS )=0.000 E(NOE )=27.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=509.598 E(kin)=57.506 temperature=3.997 | | Etotal =509.545 grad(E)=0.642 E(BOND)=91.143 E(ANGL)=47.149 | | E(DIHE)=90.249 E(IMPR)=14.869 E(VDW )=76.265 E(ELEC)=390.469 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1847.850 E(kin)=7287.093 temperature=506.461 | | Etotal =-9134.943 grad(E)=35.149 E(BOND)=2314.114 E(ANGL)=1982.865 | | E(DIHE)=1470.752 E(IMPR)=243.122 E(VDW )=357.570 E(ELEC)=-15535.584 | | E(HARM)=0.000 E(CDIH)=12.526 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.557 E(kin)=7209.423 temperature=501.063 | | Etotal =-8987.981 grad(E)=35.208 E(BOND)=2281.079 E(ANGL)=2011.475 | | E(DIHE)=1493.403 E(IMPR)=221.853 E(VDW )=361.240 E(ELEC)=-15403.429 | | E(HARM)=0.000 E(CDIH)=18.761 E(NCS )=0.000 E(NOE )=27.637 | | 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)=29.955 E(kin)=48.074 temperature=3.341 | | Etotal =60.564 grad(E)=0.211 E(BOND)=52.316 E(ANGL)=36.673 | | E(DIHE)=16.523 E(IMPR)=8.338 E(VDW )=27.890 E(ELEC)=63.279 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=6.186 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1166.946 E(kin)=7208.087 temperature=500.970 | | Etotal =-8375.033 grad(E)=35.748 E(BOND)=2341.392 E(ANGL)=2041.213 | | E(DIHE)=1562.435 E(IMPR)=218.010 E(VDW )=457.098 E(ELEC)=-15039.307 | | E(HARM)=0.000 E(CDIH)=16.424 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 700 steps ----------------------- | E(kin)+E(total)=519.595 E(kin)=56.886 temperature=3.954 | | Etotal =519.858 grad(E)=0.639 E(BOND)=90.493 E(ANGL)=47.206 | | E(DIHE)=89.158 E(IMPR)=14.540 E(VDW )=78.507 E(ELEC)=389.949 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=6.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1910.564 E(kin)=7191.587 temperature=499.823 | | Etotal =-9102.151 grad(E)=34.852 E(BOND)=2325.366 E(ANGL)=1993.651 | | E(DIHE)=1472.706 E(IMPR)=227.940 E(VDW )=369.599 E(ELEC)=-15527.072 | | E(HARM)=0.000 E(CDIH)=11.941 E(NCS )=0.000 E(NOE )=23.718 | | 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)=-1901.086 E(kin)=7198.777 temperature=500.323 | | Etotal =-9099.863 grad(E)=35.047 E(BOND)=2269.956 E(ANGL)=2013.197 | | E(DIHE)=1480.063 E(IMPR)=230.420 E(VDW )=343.958 E(ELEC)=-15477.715 | | E(HARM)=0.000 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=23.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.964 E(kin)=42.826 temperature=2.976 | | Etotal =40.904 grad(E)=0.208 E(BOND)=52.536 E(ANGL)=34.363 | | E(DIHE)=8.243 E(IMPR)=5.322 E(VDW )=12.098 E(ELEC)=33.552 | | E(HARM)=0.000 E(CDIH)=4.312 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 750 steps ----------------------------- | E(kin)+E(total)=-1215.889 E(kin)=7207.466 temperature=500.927 | | Etotal =-8423.355 grad(E)=35.702 E(BOND)=2336.630 E(ANGL)=2039.346 | | E(DIHE)=1556.944 E(IMPR)=218.838 E(VDW )=449.555 E(ELEC)=-15068.534 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=27.421 | | 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 750 steps ----------------------- | E(kin)+E(total)=534.355 E(kin)=56.106 temperature=3.899 | | Etotal =533.889 grad(E)=0.644 E(BOND)=90.247 E(ANGL)=46.983 | | E(DIHE)=88.577 E(IMPR)=14.449 E(VDW )=80.985 E(ELEC)=392.374 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=6.638 | | 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 559232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1994.866 E(kin)=7207.032 temperature=500.897 | | Etotal =-9201.898 grad(E)=34.848 E(BOND)=2267.630 E(ANGL)=2028.191 | | E(DIHE)=1464.217 E(IMPR)=208.081 E(VDW )=462.794 E(ELEC)=-15686.393 | | E(HARM)=0.000 E(CDIH)=14.969 E(NCS )=0.000 E(NOE )=38.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1923.810 E(kin)=7205.435 temperature=500.786 | | Etotal =-9129.245 grad(E)=34.962 E(BOND)=2262.851 E(ANGL)=2027.391 | | E(DIHE)=1477.108 E(IMPR)=223.772 E(VDW )=413.792 E(ELEC)=-15580.439 | | E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=30.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.363 E(kin)=44.954 temperature=3.124 | | Etotal =73.803 grad(E)=0.218 E(BOND)=55.365 E(ANGL)=37.182 | | E(DIHE)=4.986 E(IMPR)=7.346 E(VDW )=26.004 E(ELEC)=84.964 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=6.643 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1260.134 E(kin)=7207.339 temperature=500.918 | | Etotal =-8467.473 grad(E)=35.655 E(BOND)=2332.018 E(ANGL)=2038.599 | | E(DIHE)=1551.954 E(IMPR)=219.146 E(VDW )=447.320 E(ELEC)=-15100.528 | | E(HARM)=0.000 E(CDIH)=16.415 E(NCS )=0.000 E(NOE )=27.604 | | 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 800 steps ----------------------- | E(kin)+E(total)=545.208 E(kin)=55.477 temperature=3.856 | | Etotal =544.756 grad(E)=0.651 E(BOND)=90.255 E(ANGL)=46.521 | | E(DIHE)=87.924 E(IMPR)=14.161 E(VDW )=79.158 E(ELEC)=400.176 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=6.676 | | 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 564306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1982.635 E(kin)=7110.770 temperature=494.207 | | Etotal =-9093.405 grad(E)=34.952 E(BOND)=2179.623 E(ANGL)=2053.029 | | E(DIHE)=1487.424 E(IMPR)=240.281 E(VDW )=403.264 E(ELEC)=-15490.860 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=16.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1983.455 E(kin)=7189.971 temperature=499.711 | | Etotal =-9173.426 grad(E)=34.844 E(BOND)=2248.026 E(ANGL)=2025.855 | | E(DIHE)=1471.806 E(IMPR)=231.896 E(VDW )=389.462 E(ELEC)=-15583.238 | | E(HARM)=0.000 E(CDIH)=16.056 E(NCS )=0.000 E(NOE )=26.712 | | 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)=22.556 E(kin)=38.820 temperature=2.698 | | Etotal =41.478 grad(E)=0.189 E(BOND)=48.623 E(ANGL)=45.995 | | E(DIHE)=16.527 E(IMPR)=8.370 E(VDW )=67.226 E(ELEC)=83.474 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=8.163 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1302.682 E(kin)=7206.317 temperature=500.847 | | Etotal =-8508.999 grad(E)=35.608 E(BOND)=2327.078 E(ANGL)=2037.849 | | E(DIHE)=1547.239 E(IMPR)=219.896 E(VDW )=443.917 E(ELEC)=-15128.923 | | E(HARM)=0.000 E(CDIH)=16.394 E(NCS )=0.000 E(NOE )=27.551 | | 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 850 steps ----------------------- | E(kin)+E(total)=555.664 E(kin)=54.791 temperature=3.808 | | Etotal =554.072 grad(E)=0.661 E(BOND)=90.535 E(ANGL)=46.587 | | E(DIHE)=87.450 E(IMPR)=14.208 E(VDW )=79.678 E(ELEC)=405.007 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=6.775 | | 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 569066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1894.033 E(kin)=7189.362 temperature=499.669 | | Etotal =-9083.395 grad(E)=34.816 E(BOND)=2195.767 E(ANGL)=2037.216 | | E(DIHE)=1488.307 E(IMPR)=248.431 E(VDW )=291.205 E(ELEC)=-15377.788 | | E(HARM)=0.000 E(CDIH)=20.535 E(NCS )=0.000 E(NOE )=12.932 | | 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)=-1953.357 E(kin)=7184.701 temperature=499.345 | | Etotal =-9138.059 grad(E)=34.856 E(BOND)=2247.969 E(ANGL)=2004.439 | | E(DIHE)=1486.041 E(IMPR)=230.367 E(VDW )=379.172 E(ELEC)=-15525.196 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=21.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.187 E(kin)=43.144 temperature=2.999 | | Etotal =53.857 grad(E)=0.252 E(BOND)=49.988 E(ANGL)=34.235 | | E(DIHE)=5.578 E(IMPR)=10.499 E(VDW )=64.885 E(ELEC)=79.705 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=3.757 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1338.831 E(kin)=7205.116 temperature=500.764 | | Etotal =-8543.947 grad(E)=35.566 E(BOND)=2322.683 E(ANGL)=2035.993 | | E(DIHE)=1543.839 E(IMPR)=220.478 E(VDW )=440.320 E(ELEC)=-15150.938 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=27.204 | | 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 900 steps ----------------------- | E(kin)+E(total)=560.241 E(kin)=54.435 temperature=3.783 | | Etotal =557.552 grad(E)=0.668 E(BOND)=90.600 E(ANGL)=46.620 | | E(DIHE)=86.145 E(IMPR)=14.231 E(VDW )=80.310 E(ELEC)=404.364 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=6.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1972.142 E(kin)=7301.798 temperature=507.483 | | Etotal =-9273.940 grad(E)=34.620 E(BOND)=2146.880 E(ANGL)=1949.724 | | E(DIHE)=1484.791 E(IMPR)=228.586 E(VDW )=485.983 E(ELEC)=-15621.396 | | E(HARM)=0.000 E(CDIH)=23.599 E(NCS )=0.000 E(NOE )=27.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.501 E(kin)=7206.227 temperature=500.841 | | Etotal =-9145.728 grad(E)=34.914 E(BOND)=2244.430 E(ANGL)=2006.883 | | E(DIHE)=1484.891 E(IMPR)=233.637 E(VDW )=357.685 E(ELEC)=-15515.264 | | E(HARM)=0.000 E(CDIH)=18.627 E(NCS )=0.000 E(NOE )=23.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.683 E(kin)=38.321 temperature=2.663 | | Etotal =41.487 grad(E)=0.183 E(BOND)=38.192 E(ANGL)=27.662 | | E(DIHE)=8.989 E(IMPR)=5.247 E(VDW )=73.899 E(ELEC)=87.422 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1370.445 E(kin)=7205.175 temperature=500.768 | | Etotal =-8575.620 grad(E)=35.532 E(BOND)=2318.564 E(ANGL)=2034.461 | | E(DIHE)=1540.737 E(IMPR)=221.170 E(VDW )=435.970 E(ELEC)=-15170.113 | | E(HARM)=0.000 E(CDIH)=16.588 E(NCS )=0.000 E(NOE )=27.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=561.579 E(kin)=53.708 temperature=3.733 | | Etotal =559.152 grad(E)=0.668 E(BOND)=90.324 E(ANGL)=46.277 | | E(DIHE)=84.899 E(IMPR)=14.211 E(VDW )=82.086 E(ELEC)=402.399 | | E(HARM)=0.000 E(CDIH)=4.830 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 | ------------------------------------------------------------------------------- NBONDS: found 575435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2011.209 E(kin)=7151.782 temperature=497.057 | | Etotal =-9162.991 grad(E)=35.349 E(BOND)=2238.663 E(ANGL)=2043.008 | | E(DIHE)=1471.728 E(IMPR)=227.458 E(VDW )=374.250 E(ELEC)=-15553.356 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=21.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1998.039 E(kin)=7197.160 temperature=500.211 | | Etotal =-9195.199 grad(E)=34.848 E(BOND)=2247.967 E(ANGL)=1978.874 | | E(DIHE)=1478.274 E(IMPR)=226.257 E(VDW )=420.771 E(ELEC)=-15594.789 | | E(HARM)=0.000 E(CDIH)=20.103 E(NCS )=0.000 E(NOE )=27.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.719 E(kin)=38.016 temperature=2.642 | | Etotal =38.120 grad(E)=0.254 E(BOND)=46.899 E(ANGL)=28.171 | | E(DIHE)=8.134 E(IMPR)=3.048 E(VDW )=39.212 E(ELEC)=35.763 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=3.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1401.825 E(kin)=7204.774 temperature=500.740 | | Etotal =-8606.599 grad(E)=35.497 E(BOND)=2315.034 E(ANGL)=2031.681 | | E(DIHE)=1537.614 E(IMPR)=221.425 E(VDW )=435.210 E(ELEC)=-15191.347 | | E(HARM)=0.000 E(CDIH)=16.764 E(NCS )=0.000 E(NOE )=27.020 | | 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 1000 steps ----------------------- | E(kin)+E(total)=564.197 E(kin)=53.063 temperature=3.688 | | Etotal =561.538 grad(E)=0.670 E(BOND)=89.984 E(ANGL)=47.127 | | E(DIHE)=83.881 E(IMPR)=13.912 E(VDW )=80.555 E(ELEC)=403.062 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=6.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2084.613 E(kin)=7218.940 temperature=501.724 | | Etotal =-9303.553 grad(E)=34.798 E(BOND)=2185.134 E(ANGL)=1943.302 | | E(DIHE)=1478.230 E(IMPR)=218.741 E(VDW )=323.400 E(ELEC)=-15512.245 | | E(HARM)=0.000 E(CDIH)=29.747 E(NCS )=0.000 E(NOE )=30.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2035.992 E(kin)=7203.795 temperature=500.672 | | Etotal =-9239.786 grad(E)=34.818 E(BOND)=2246.472 E(ANGL)=1987.387 | | E(DIHE)=1478.940 E(IMPR)=221.888 E(VDW )=372.593 E(ELEC)=-15596.261 | | E(HARM)=0.000 E(CDIH)=18.950 E(NCS )=0.000 E(NOE )=30.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.205 E(kin)=34.959 temperature=2.430 | | Etotal =43.600 grad(E)=0.286 E(BOND)=41.241 E(ANGL)=48.257 | | E(DIHE)=8.598 E(IMPR)=6.931 E(VDW )=49.860 E(ELEC)=81.170 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1432.023 E(kin)=7204.728 temperature=500.737 | | Etotal =-8636.751 grad(E)=35.465 E(BOND)=2311.769 E(ANGL)=2029.572 | | E(DIHE)=1534.820 E(IMPR)=221.447 E(VDW )=432.229 E(ELEC)=-15210.628 | | E(HARM)=0.000 E(CDIH)=16.868 E(NCS )=0.000 E(NOE )=27.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=566.939 E(kin)=52.343 temperature=3.638 | | Etotal =564.431 grad(E)=0.673 E(BOND)=89.475 E(ANGL)=48.115 | | E(DIHE)=82.829 E(IMPR)=13.661 E(VDW )=80.475 E(ELEC)=403.079 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=6.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2032.189 E(kin)=7186.542 temperature=499.473 | | Etotal =-9218.731 grad(E)=35.104 E(BOND)=2297.822 E(ANGL)=2024.521 | | E(DIHE)=1487.347 E(IMPR)=220.140 E(VDW )=346.640 E(ELEC)=-15633.593 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=26.812 | | 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)=-2054.133 E(kin)=7187.836 temperature=499.563 | | Etotal =-9241.969 grad(E)=34.777 E(BOND)=2238.325 E(ANGL)=1996.896 | | E(DIHE)=1487.428 E(IMPR)=222.230 E(VDW )=317.563 E(ELEC)=-15547.562 | | E(HARM)=0.000 E(CDIH)=16.391 E(NCS )=0.000 E(NOE )=26.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.207 E(kin)=38.693 temperature=2.689 | | Etotal =49.515 grad(E)=0.248 E(BOND)=47.319 E(ANGL)=36.920 | | E(DIHE)=5.875 E(IMPR)=5.084 E(VDW )=14.454 E(ELEC)=37.365 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1460.301 E(kin)=7203.960 temperature=500.683 | | Etotal =-8664.261 grad(E)=35.434 E(BOND)=2308.431 E(ANGL)=2028.087 | | E(DIHE)=1532.666 E(IMPR)=221.482 E(VDW )=427.017 E(ELEC)=-15225.943 | | E(HARM)=0.000 E(CDIH)=16.846 E(NCS )=0.000 E(NOE )=27.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=568.913 E(kin)=51.920 temperature=3.609 | | Etotal =565.779 grad(E)=0.675 E(BOND)=89.318 E(ANGL)=48.147 | | E(DIHE)=81.534 E(IMPR)=13.392 E(VDW )=82.230 E(ELEC)=400.095 | | E(HARM)=0.000 E(CDIH)=4.893 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 577732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1993.785 E(kin)=7174.084 temperature=498.607 | | Etotal =-9167.870 grad(E)=34.808 E(BOND)=2282.245 E(ANGL)=2005.098 | | E(DIHE)=1466.688 E(IMPR)=222.543 E(VDW )=362.160 E(ELEC)=-15563.141 | | E(HARM)=0.000 E(CDIH)=22.808 E(NCS )=0.000 E(NOE )=33.731 | | 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)=-2003.144 E(kin)=7188.214 temperature=499.589 | | Etotal =-9191.358 grad(E)=34.849 E(BOND)=2249.534 E(ANGL)=1999.412 | | E(DIHE)=1482.265 E(IMPR)=222.241 E(VDW )=352.546 E(ELEC)=-15536.407 | | E(HARM)=0.000 E(CDIH)=14.452 E(NCS )=0.000 E(NOE )=24.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.543 E(kin)=33.736 temperature=2.345 | | Etotal =36.088 grad(E)=0.203 E(BOND)=39.171 E(ANGL)=31.857 | | E(DIHE)=10.725 E(IMPR)=6.787 E(VDW )=39.000 E(ELEC)=59.926 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=6.798 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1483.903 E(kin)=7203.275 temperature=500.636 | | Etotal =-8687.178 grad(E)=35.408 E(BOND)=2305.870 E(ANGL)=2026.840 | | E(DIHE)=1530.474 E(IMPR)=221.515 E(VDW )=423.779 E(ELEC)=-15239.442 | | E(HARM)=0.000 E(CDIH)=16.742 E(NCS )=0.000 E(NOE )=27.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=567.332 E(kin)=51.364 temperature=3.570 | | Etotal =563.737 grad(E)=0.672 E(BOND)=88.554 E(ANGL)=47.913 | | E(DIHE)=80.433 E(IMPR)=13.175 E(VDW )=82.247 E(ELEC)=396.587 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=6.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1869.490 E(kin)=7148.632 temperature=496.838 | | Etotal =-9018.123 grad(E)=35.228 E(BOND)=2282.780 E(ANGL)=2012.446 | | E(DIHE)=1475.922 E(IMPR)=210.457 E(VDW )=261.877 E(ELEC)=-15295.628 | | E(HARM)=0.000 E(CDIH)=12.157 E(NCS )=0.000 E(NOE )=21.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.514 E(kin)=7178.695 temperature=498.927 | | Etotal =-9107.208 grad(E)=34.864 E(BOND)=2252.416 E(ANGL)=2000.905 | | E(DIHE)=1471.677 E(IMPR)=217.678 E(VDW )=278.801 E(ELEC)=-15370.505 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=27.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.729 E(kin)=30.167 temperature=2.097 | | Etotal =46.173 grad(E)=0.233 E(BOND)=35.188 E(ANGL)=27.207 | | E(DIHE)=6.191 E(IMPR)=7.249 E(VDW )=39.125 E(ELEC)=68.151 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=2.455 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1502.428 E(kin)=7202.251 temperature=500.565 | | Etotal =-8704.679 grad(E)=35.386 E(BOND)=2303.643 E(ANGL)=2025.759 | | E(DIHE)=1528.024 E(IMPR)=221.355 E(VDW )=417.738 E(ELEC)=-15244.903 | | E(HARM)=0.000 E(CDIH)=16.662 E(NCS )=0.000 E(NOE )=27.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=562.495 E(kin)=50.896 temperature=3.537 | | Etotal =558.293 grad(E)=0.668 E(BOND)=87.640 E(ANGL)=47.515 | | E(DIHE)=79.621 E(IMPR)=13.005 E(VDW )=85.941 E(ELEC)=389.368 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=6.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1803.694 E(kin)=7190.300 temperature=499.734 | | Etotal =-8993.994 grad(E)=35.077 E(BOND)=2307.610 E(ANGL)=2035.444 | | E(DIHE)=1464.196 E(IMPR)=223.262 E(VDW )=302.251 E(ELEC)=-15367.179 | | E(HARM)=0.000 E(CDIH)=19.962 E(NCS )=0.000 E(NOE )=20.459 | | 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)=-1900.117 E(kin)=7187.754 temperature=499.557 | | Etotal =-9087.871 grad(E)=34.837 E(BOND)=2248.159 E(ANGL)=1987.349 | | E(DIHE)=1470.170 E(IMPR)=216.160 E(VDW )=243.872 E(ELEC)=-15299.105 | | E(HARM)=0.000 E(CDIH)=18.891 E(NCS )=0.000 E(NOE )=26.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.492 E(kin)=53.664 temperature=3.730 | | Etotal =79.176 grad(E)=0.405 E(BOND)=42.688 E(ANGL)=32.324 | | E(DIHE)=5.691 E(IMPR)=4.623 E(VDW )=43.253 E(ELEC)=53.813 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1518.336 E(kin)=7201.671 temperature=500.524 | | Etotal =-8720.007 grad(E)=35.364 E(BOND)=2301.424 E(ANGL)=2024.223 | | E(DIHE)=1525.710 E(IMPR)=221.148 E(VDW )=410.783 E(ELEC)=-15247.071 | | E(HARM)=0.000 E(CDIH)=16.751 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 1250 steps ----------------------- | E(kin)+E(total)=556.712 E(kin)=51.089 temperature=3.551 | | Etotal =552.370 grad(E)=0.669 E(BOND)=86.975 E(ANGL)=47.601 | | E(DIHE)=78.840 E(IMPR)=12.816 E(VDW )=91.247 E(ELEC)=381.800 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=6.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1846.762 E(kin)=7183.721 temperature=499.277 | | Etotal =-9030.483 grad(E)=34.881 E(BOND)=2256.762 E(ANGL)=2037.521 | | E(DIHE)=1492.310 E(IMPR)=216.609 E(VDW )=284.529 E(ELEC)=-15366.720 | | E(HARM)=0.000 E(CDIH)=15.991 E(NCS )=0.000 E(NOE )=32.515 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.205 E(kin)=7198.868 temperature=500.329 | | Etotal =-9032.073 grad(E)=34.909 E(BOND)=2251.391 E(ANGL)=1997.316 | | E(DIHE)=1466.727 E(IMPR)=227.806 E(VDW )=285.223 E(ELEC)=-15299.175 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=24.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.489 E(kin)=40.284 temperature=2.800 | | Etotal =48.148 grad(E)=0.249 E(BOND)=35.194 E(ANGL)=33.849 | | E(DIHE)=17.127 E(IMPR)=6.679 E(VDW )=26.893 E(ELEC)=35.341 | | E(HARM)=0.000 E(CDIH)=3.642 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1530.446 E(kin)=7201.563 temperature=500.517 | | Etotal =-8732.009 grad(E)=35.346 E(BOND)=2299.499 E(ANGL)=2023.188 | | E(DIHE)=1523.442 E(IMPR)=221.404 E(VDW )=405.954 E(ELEC)=-15249.075 | | E(HARM)=0.000 E(CDIH)=16.639 E(NCS )=0.000 E(NOE )=26.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=549.284 E(kin)=50.719 temperature=3.525 | | Etotal =545.040 grad(E)=0.663 E(BOND)=86.104 E(ANGL)=47.429 | | E(DIHE)=78.209 E(IMPR)=12.700 E(VDW )=92.826 E(ELEC)=374.584 | | E(HARM)=0.000 E(CDIH)=4.922 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 576863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1977.262 E(kin)=7204.474 temperature=500.719 | | Etotal =-9181.737 grad(E)=34.283 E(BOND)=2195.064 E(ANGL)=1915.644 | | E(DIHE)=1465.111 E(IMPR)=233.754 E(VDW )=243.431 E(ELEC)=-15274.238 | | E(HARM)=0.000 E(CDIH)=15.722 E(NCS )=0.000 E(NOE )=23.775 | | 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)=-1900.860 E(kin)=7209.239 temperature=501.050 | | Etotal =-9110.099 grad(E)=34.821 E(BOND)=2235.005 E(ANGL)=1981.751 | | E(DIHE)=1480.000 E(IMPR)=217.418 E(VDW )=223.421 E(ELEC)=-15297.140 | | E(HARM)=0.000 E(CDIH)=18.630 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)=52.442 E(kin)=42.106 temperature=2.926 | | Etotal =67.767 grad(E)=0.332 E(BOND)=28.916 E(ANGL)=46.826 | | E(DIHE)=11.646 E(IMPR)=6.379 E(VDW )=31.913 E(ELEC)=36.385 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1544.165 E(kin)=7201.848 temperature=500.537 | | Etotal =-8746.013 grad(E)=35.327 E(BOND)=2297.111 E(ANGL)=2021.653 | | E(DIHE)=1521.833 E(IMPR)=221.256 E(VDW )=399.194 E(ELEC)=-15250.855 | | E(HARM)=0.000 E(CDIH)=16.713 E(NCS )=0.000 E(NOE )=27.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=543.630 E(kin)=50.447 temperature=3.506 | | Etotal =539.754 grad(E)=0.661 E(BOND)=85.549 E(ANGL)=48.048 | | E(DIHE)=77.217 E(IMPR)=12.545 E(VDW )=97.589 E(ELEC)=367.761 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=6.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1729.934 E(kin)=7233.272 temperature=502.721 | | Etotal =-8963.205 grad(E)=34.669 E(BOND)=2280.961 E(ANGL)=1962.513 | | E(DIHE)=1486.309 E(IMPR)=222.297 E(VDW )=255.321 E(ELEC)=-15206.468 | | E(HARM)=0.000 E(CDIH)=16.534 E(NCS )=0.000 E(NOE )=19.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.970 E(kin)=7165.352 temperature=498.000 | | Etotal =-8963.322 grad(E)=34.956 E(BOND)=2249.229 E(ANGL)=2007.409 | | E(DIHE)=1492.399 E(IMPR)=220.992 E(VDW )=262.255 E(ELEC)=-15239.795 | | E(HARM)=0.000 E(CDIH)=16.571 E(NCS )=0.000 E(NOE )=27.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.220 E(kin)=50.701 temperature=3.524 | | Etotal =58.859 grad(E)=0.212 E(BOND)=28.555 E(ANGL)=44.261 | | E(DIHE)=7.332 E(IMPR)=11.101 E(VDW )=14.832 E(ELEC)=38.847 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=6.237 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1553.230 E(kin)=7200.544 temperature=500.446 | | Etotal =-8753.774 grad(E)=35.313 E(BOND)=2295.401 E(ANGL)=2021.145 | | E(DIHE)=1520.781 E(IMPR)=221.247 E(VDW )=394.303 E(ELEC)=-15250.460 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=27.103 | | 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 1400 steps ----------------------- | E(kin)+E(total)=536.067 E(kin)=50.908 temperature=3.538 | | Etotal =531.676 grad(E)=0.654 E(BOND)=84.648 E(ANGL)=47.991 | | E(DIHE)=76.035 E(IMPR)=12.497 E(VDW )=99.182 E(ELEC)=361.214 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=6.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1930.935 E(kin)=7156.339 temperature=497.374 | | Etotal =-9087.275 grad(E)=34.951 E(BOND)=2290.593 E(ANGL)=1944.647 | | E(DIHE)=1478.028 E(IMPR)=218.981 E(VDW )=209.718 E(ELEC)=-15266.686 | | E(HARM)=0.000 E(CDIH)=20.312 E(NCS )=0.000 E(NOE )=17.131 | | 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)=-1827.228 E(kin)=7218.085 temperature=501.665 | | Etotal =-9045.313 grad(E)=34.927 E(BOND)=2246.175 E(ANGL)=1998.633 | | E(DIHE)=1485.459 E(IMPR)=226.435 E(VDW )=201.638 E(ELEC)=-15247.160 | | E(HARM)=0.000 E(CDIH)=18.283 E(NCS )=0.000 E(NOE )=25.225 | | 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)=65.606 E(kin)=46.461 temperature=3.229 | | Etotal =77.284 grad(E)=0.243 E(BOND)=42.193 E(ANGL)=34.911 | | E(DIHE)=10.625 E(IMPR)=7.442 E(VDW )=17.931 E(ELEC)=64.736 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=6.010 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1562.678 E(kin)=7201.149 temperature=500.488 | | Etotal =-8763.827 grad(E)=35.300 E(BOND)=2293.703 E(ANGL)=2020.368 | | E(DIHE)=1519.563 E(IMPR)=221.426 E(VDW )=387.659 E(ELEC)=-15250.346 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=27.038 | | 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 1450 steps ----------------------- | E(kin)+E(total)=529.251 E(kin)=50.862 temperature=3.535 | | Etotal =525.326 grad(E)=0.648 E(BOND)=84.026 E(ANGL)=47.777 | | E(DIHE)=75.016 E(IMPR)=12.393 E(VDW )=103.657 E(ELEC)=355.136 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=6.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1878.929 E(kin)=7166.404 temperature=498.073 | | Etotal =-9045.333 grad(E)=34.987 E(BOND)=2274.804 E(ANGL)=1978.533 | | E(DIHE)=1492.066 E(IMPR)=241.638 E(VDW )=154.436 E(ELEC)=-15224.042 | | E(HARM)=0.000 E(CDIH)=14.531 E(NCS )=0.000 E(NOE )=22.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1889.920 E(kin)=7187.569 temperature=499.544 | | Etotal =-9077.489 grad(E)=34.873 E(BOND)=2239.082 E(ANGL)=2009.183 | | E(DIHE)=1480.496 E(IMPR)=225.100 E(VDW )=184.636 E(ELEC)=-15255.039 | | E(HARM)=0.000 E(CDIH)=15.889 E(NCS )=0.000 E(NOE )=23.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.154 E(kin)=42.158 temperature=2.930 | | Etotal =45.316 grad(E)=0.242 E(BOND)=32.765 E(ANGL)=34.811 | | E(DIHE)=11.431 E(IMPR)=6.287 E(VDW )=36.054 E(ELEC)=23.200 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=4.415 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1573.586 E(kin)=7200.696 temperature=500.456 | | Etotal =-8774.282 grad(E)=35.286 E(BOND)=2291.882 E(ANGL)=2019.996 | | E(DIHE)=1518.261 E(IMPR)=221.548 E(VDW )=380.892 E(ELEC)=-15250.503 | | E(HARM)=0.000 E(CDIH)=16.733 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 1500 steps ----------------------- | E(kin)+E(total)=523.682 E(kin)=50.655 temperature=3.521 | | Etotal =519.622 grad(E)=0.644 E(BOND)=83.408 E(ANGL)=47.444 | | E(DIHE)=74.117 E(IMPR)=12.256 E(VDW )=108.435 E(ELEC)=349.194 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1987.967 E(kin)=7237.105 temperature=502.987 | | Etotal =-9225.072 grad(E)=34.158 E(BOND)=2201.054 E(ANGL)=1945.901 | | E(DIHE)=1475.293 E(IMPR)=239.070 E(VDW )=257.664 E(ELEC)=-15396.441 | | E(HARM)=0.000 E(CDIH)=20.398 E(NCS )=0.000 E(NOE )=31.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1954.633 E(kin)=7207.467 temperature=500.927 | | Etotal =-9162.101 grad(E)=34.749 E(BOND)=2230.398 E(ANGL)=1970.262 | | E(DIHE)=1470.730 E(IMPR)=235.650 E(VDW )=209.766 E(ELEC)=-15321.058 | | E(HARM)=0.000 E(CDIH)=14.219 E(NCS )=0.000 E(NOE )=27.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.615 E(kin)=40.992 temperature=2.849 | | Etotal =41.189 grad(E)=0.227 E(BOND)=37.007 E(ANGL)=38.371 | | E(DIHE)=13.366 E(IMPR)=8.279 E(VDW )=32.658 E(ELEC)=38.428 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=6.197 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1585.878 E(kin)=7200.915 temperature=500.472 | | Etotal =-8786.792 grad(E)=35.269 E(BOND)=2289.899 E(ANGL)=2018.391 | | E(DIHE)=1516.728 E(IMPR)=222.003 E(VDW )=375.372 E(ELEC)=-15252.779 | | E(HARM)=0.000 E(CDIH)=16.652 E(NCS )=0.000 E(NOE )=26.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=519.580 E(kin)=50.386 temperature=3.502 | | Etotal =515.798 grad(E)=0.641 E(BOND)=83.034 E(ANGL)=47.990 | | E(DIHE)=73.433 E(IMPR)=12.401 E(VDW )=111.029 E(ELEC)=343.811 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=6.415 | | 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 578755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1991.628 E(kin)=7211.026 temperature=501.174 | | Etotal =-9202.655 grad(E)=34.616 E(BOND)=2269.070 E(ANGL)=1983.444 | | E(DIHE)=1459.350 E(IMPR)=224.708 E(VDW )=280.820 E(ELEC)=-15453.238 | | E(HARM)=0.000 E(CDIH)=16.357 E(NCS )=0.000 E(NOE )=16.834 | | 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)=-1957.299 E(kin)=7195.659 temperature=500.106 | | Etotal =-9152.958 grad(E)=34.731 E(BOND)=2229.654 E(ANGL)=2015.432 | | E(DIHE)=1472.161 E(IMPR)=234.128 E(VDW )=242.821 E(ELEC)=-15384.261 | | E(HARM)=0.000 E(CDIH)=13.335 E(NCS )=0.000 E(NOE )=23.771 | | 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)=31.339 E(kin)=44.976 temperature=3.126 | | Etotal =52.871 grad(E)=0.265 E(BOND)=37.326 E(ANGL)=35.152 | | E(DIHE)=8.234 E(IMPR)=4.978 E(VDW )=34.404 E(ELEC)=34.829 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=5.904 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1597.485 E(kin)=7200.751 temperature=500.460 | | Etotal =-8798.235 grad(E)=35.252 E(BOND)=2288.016 E(ANGL)=2018.299 | | E(DIHE)=1515.335 E(IMPR)=222.382 E(VDW )=371.230 E(ELEC)=-15256.888 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=26.843 | | 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 1600 steps ----------------------- | E(kin)+E(total)=515.494 E(kin)=50.234 temperature=3.491 | | Etotal =511.742 grad(E)=0.640 E(BOND)=82.660 E(ANGL)=47.644 | | E(DIHE)=72.706 E(IMPR)=12.418 E(VDW )=111.853 E(ELEC)=339.224 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=6.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2013.976 E(kin)=7182.117 temperature=499.165 | | Etotal =-9196.094 grad(E)=34.792 E(BOND)=2183.683 E(ANGL)=1974.003 | | E(DIHE)=1472.682 E(IMPR)=215.636 E(VDW )=326.085 E(ELEC)=-15409.518 | | E(HARM)=0.000 E(CDIH)=17.702 E(NCS )=0.000 E(NOE )=23.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.659 E(kin)=7196.965 temperature=500.197 | | Etotal =-9189.624 grad(E)=34.758 E(BOND)=2233.692 E(ANGL)=1992.451 | | E(DIHE)=1478.117 E(IMPR)=221.385 E(VDW )=345.325 E(ELEC)=-15495.324 | | E(HARM)=0.000 E(CDIH)=13.084 E(NCS )=0.000 E(NOE )=21.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.887 E(kin)=43.790 temperature=3.043 | | Etotal =44.062 grad(E)=0.190 E(BOND)=44.734 E(ANGL)=32.972 | | E(DIHE)=11.820 E(IMPR)=6.729 E(VDW )=23.986 E(ELEC)=37.627 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=4.661 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1609.460 E(kin)=7200.636 temperature=500.452 | | Etotal =-8810.095 grad(E)=35.237 E(BOND)=2286.370 E(ANGL)=2017.516 | | E(DIHE)=1514.207 E(IMPR)=222.352 E(VDW )=370.445 E(ELEC)=-15264.113 | | E(HARM)=0.000 E(CDIH)=16.443 E(NCS )=0.000 E(NOE )=26.685 | | 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 1650 steps ----------------------- | E(kin)+E(total)=512.131 E(kin)=50.055 temperature=3.479 | | Etotal =508.433 grad(E)=0.637 E(BOND)=82.298 E(ANGL)=47.474 | | E(DIHE)=71.909 E(IMPR)=12.286 E(VDW )=110.314 E(ELEC)=336.600 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=6.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2010.766 E(kin)=7216.614 temperature=501.563 | | Etotal =-9227.380 grad(E)=34.803 E(BOND)=2172.184 E(ANGL)=1961.767 | | E(DIHE)=1451.839 E(IMPR)=213.425 E(VDW )=201.441 E(ELEC)=-15274.068 | | E(HARM)=0.000 E(CDIH)=17.576 E(NCS )=0.000 E(NOE )=28.456 | | 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)=-2021.833 E(kin)=7193.991 temperature=499.990 | | Etotal =-9215.824 grad(E)=34.738 E(BOND)=2230.216 E(ANGL)=1959.569 | | E(DIHE)=1461.689 E(IMPR)=216.176 E(VDW )=271.428 E(ELEC)=-15389.868 | | E(HARM)=0.000 E(CDIH)=13.720 E(NCS )=0.000 E(NOE )=21.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.770 E(kin)=48.131 temperature=3.345 | | Etotal =54.978 grad(E)=0.201 E(BOND)=35.200 E(ANGL)=31.795 | | E(DIHE)=10.107 E(IMPR)=6.027 E(VDW )=41.398 E(ELEC)=39.811 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=4.739 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1621.588 E(kin)=7200.440 temperature=500.439 | | Etotal =-8822.029 grad(E)=35.222 E(BOND)=2284.719 E(ANGL)=2015.811 | | E(DIHE)=1512.663 E(IMPR)=222.170 E(VDW )=367.532 E(ELEC)=-15267.812 | | E(HARM)=0.000 E(CDIH)=16.363 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 1700 steps ----------------------- | E(kin)+E(total)=509.365 E(kin)=50.013 temperature=3.476 | | Etotal =505.657 grad(E)=0.634 E(BOND)=81.855 E(ANGL)=48.094 | | E(DIHE)=71.418 E(IMPR)=12.193 E(VDW )=110.188 E(ELEC)=332.363 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=6.461 | | 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 579153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1845.009 E(kin)=7192.089 temperature=499.858 | | Etotal =-9037.098 grad(E)=34.979 E(BOND)=2212.406 E(ANGL)=1986.892 | | E(DIHE)=1478.710 E(IMPR)=228.576 E(VDW )=206.376 E(ELEC)=-15179.048 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=21.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1942.096 E(kin)=7173.533 temperature=498.569 | | Etotal =-9115.629 grad(E)=34.848 E(BOND)=2221.567 E(ANGL)=1956.440 | | E(DIHE)=1460.184 E(IMPR)=216.092 E(VDW )=186.905 E(ELEC)=-15193.455 | | E(HARM)=0.000 E(CDIH)=13.871 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.363 E(kin)=37.184 temperature=2.584 | | Etotal =69.063 grad(E)=0.242 E(BOND)=38.772 E(ANGL)=26.944 | | E(DIHE)=13.315 E(IMPR)=7.491 E(VDW )=18.066 E(ELEC)=29.297 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=4.594 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1630.746 E(kin)=7199.672 temperature=500.385 | | Etotal =-8830.417 grad(E)=35.211 E(BOND)=2282.914 E(ANGL)=2014.115 | | E(DIHE)=1511.163 E(IMPR)=221.996 E(VDW )=362.372 E(ELEC)=-15265.687 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=26.418 | | 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 1750 steps ----------------------- | E(kin)+E(total)=504.953 E(kin)=49.894 temperature=3.468 | | Etotal =500.912 grad(E)=0.629 E(BOND)=81.624 E(ANGL)=48.637 | | E(DIHE)=70.967 E(IMPR)=12.126 E(VDW )=112.736 E(ELEC)=327.852 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1947.940 E(kin)=7136.916 temperature=496.024 | | Etotal =-9084.856 grad(E)=35.234 E(BOND)=2284.342 E(ANGL)=1993.560 | | E(DIHE)=1464.934 E(IMPR)=214.067 E(VDW )=245.624 E(ELEC)=-15326.869 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=28.185 | | 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)=-1860.405 E(kin)=7206.366 temperature=500.851 | | Etotal =-9066.771 grad(E)=34.989 E(BOND)=2247.892 E(ANGL)=1972.597 | | E(DIHE)=1476.720 E(IMPR)=225.320 E(VDW )=222.185 E(ELEC)=-15251.507 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=25.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.661 E(kin)=41.868 temperature=2.910 | | Etotal =71.022 grad(E)=0.251 E(BOND)=29.531 E(ANGL)=23.873 | | E(DIHE)=11.618 E(IMPR)=7.725 E(VDW )=19.867 E(ELEC)=64.202 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=3.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1637.125 E(kin)=7199.858 temperature=500.398 | | Etotal =-8836.983 grad(E)=35.205 E(BOND)=2281.941 E(ANGL)=2012.962 | | E(DIHE)=1510.207 E(IMPR)=222.089 E(VDW )=358.477 E(ELEC)=-15265.293 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=26.400 | | 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 1800 steps ----------------------- | E(kin)+E(total)=499.396 E(kin)=49.701 temperature=3.454 | | Etotal =495.572 grad(E)=0.623 E(BOND)=80.837 E(ANGL)=48.603 | | E(DIHE)=70.230 E(IMPR)=12.038 E(VDW )=113.570 E(ELEC)=323.452 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=6.383 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1776.224 E(kin)=7151.968 temperature=497.070 | | Etotal =-8928.192 grad(E)=35.357 E(BOND)=2296.179 E(ANGL)=1967.716 | | E(DIHE)=1472.187 E(IMPR)=241.039 E(VDW )=276.826 E(ELEC)=-15218.587 | | E(HARM)=0.000 E(CDIH)=19.440 E(NCS )=0.000 E(NOE )=17.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.962 E(kin)=7173.611 temperature=498.574 | | Etotal =-9007.573 grad(E)=34.987 E(BOND)=2253.619 E(ANGL)=2001.535 | | E(DIHE)=1466.412 E(IMPR)=227.728 E(VDW )=241.545 E(ELEC)=-15242.160 | | E(HARM)=0.000 E(CDIH)=15.593 E(NCS )=0.000 E(NOE )=28.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.604 E(kin)=40.298 temperature=2.801 | | Etotal =60.578 grad(E)=0.339 E(BOND)=41.578 E(ANGL)=28.134 | | E(DIHE)=4.232 E(IMPR)=10.843 E(VDW )=19.480 E(ELEC)=37.106 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=8.331 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1642.445 E(kin)=7199.148 temperature=500.349 | | Etotal =-8841.593 grad(E)=35.199 E(BOND)=2281.176 E(ANGL)=2012.653 | | E(DIHE)=1509.023 E(IMPR)=222.241 E(VDW )=355.317 E(ELEC)=-15264.668 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=26.447 | | 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 1850 steps ----------------------- | E(kin)+E(total)=493.722 E(kin)=49.653 temperature=3.451 | | Etotal =489.713 grad(E)=0.618 E(BOND)=80.162 E(ANGL)=48.200 | | E(DIHE)=69.641 E(IMPR)=12.042 E(VDW )=113.663 E(ELEC)=319.132 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=6.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1866.625 E(kin)=7204.559 temperature=500.725 | | Etotal =-9071.184 grad(E)=34.752 E(BOND)=2228.595 E(ANGL)=1896.564 | | E(DIHE)=1484.952 E(IMPR)=228.103 E(VDW )=204.097 E(ELEC)=-15145.791 | | E(HARM)=0.000 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=21.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.966 E(kin)=7205.611 temperature=500.798 | | Etotal =-9032.578 grad(E)=34.954 E(BOND)=2248.361 E(ANGL)=1964.167 | | E(DIHE)=1467.132 E(IMPR)=226.206 E(VDW )=260.003 E(ELEC)=-15237.494 | | E(HARM)=0.000 E(CDIH)=17.486 E(NCS )=0.000 E(NOE )=21.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.094 E(kin)=29.768 temperature=2.069 | | Etotal =40.835 grad(E)=0.191 E(BOND)=35.158 E(ANGL)=29.704 | | E(DIHE)=7.168 E(IMPR)=8.188 E(VDW )=32.843 E(ELEC)=31.739 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=3.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1647.301 E(kin)=7199.318 temperature=500.361 | | Etotal =-8846.619 grad(E)=35.193 E(BOND)=2280.312 E(ANGL)=2011.377 | | E(DIHE)=1507.920 E(IMPR)=222.345 E(VDW )=352.809 E(ELEC)=-15263.953 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=26.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=488.107 E(kin)=49.243 temperature=3.422 | | Etotal =484.237 grad(E)=0.612 E(BOND)=79.479 E(ANGL)=48.431 | | E(DIHE)=69.054 E(IMPR)=11.973 E(VDW )=113.316 E(ELEC)=314.977 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1791.871 E(kin)=7187.385 temperature=499.531 | | Etotal =-8979.255 grad(E)=35.087 E(BOND)=2262.240 E(ANGL)=2020.337 | | E(DIHE)=1490.547 E(IMPR)=245.621 E(VDW )=129.041 E(ELEC)=-15165.342 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=29.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1834.976 E(kin)=7185.202 temperature=499.380 | | Etotal =-9020.178 grad(E)=34.933 E(BOND)=2242.553 E(ANGL)=1987.349 | | E(DIHE)=1487.132 E(IMPR)=230.210 E(VDW )=156.617 E(ELEC)=-15162.899 | | E(HARM)=0.000 E(CDIH)=14.728 E(NCS )=0.000 E(NOE )=24.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.284 E(kin)=38.431 temperature=2.671 | | Etotal =41.194 grad(E)=0.166 E(BOND)=31.569 E(ANGL)=38.340 | | E(DIHE)=7.704 E(IMPR)=8.623 E(VDW )=21.584 E(ELEC)=15.362 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=6.939 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1652.113 E(kin)=7198.956 temperature=500.336 | | Etotal =-8851.069 grad(E)=35.186 E(BOND)=2279.344 E(ANGL)=2010.761 | | E(DIHE)=1507.387 E(IMPR)=222.547 E(VDW )=347.778 E(ELEC)=-15261.362 | | E(HARM)=0.000 E(CDIH)=16.212 E(NCS )=0.000 E(NOE )=26.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=482.732 E(kin)=49.047 temperature=3.409 | | Etotal =478.821 grad(E)=0.606 E(BOND)=78.842 E(ANGL)=48.348 | | E(DIHE)=68.254 E(IMPR)=11.964 E(VDW )=116.124 E(ELEC)=311.332 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=6.453 | | 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 578224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1867.253 E(kin)=7186.650 temperature=499.480 | | Etotal =-9053.902 grad(E)=35.146 E(BOND)=2260.563 E(ANGL)=1933.862 | | E(DIHE)=1458.721 E(IMPR)=239.268 E(VDW )=226.113 E(ELEC)=-15205.425 | | E(HARM)=0.000 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=22.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1802.982 E(kin)=7203.691 temperature=500.665 | | Etotal =-9006.673 grad(E)=35.061 E(BOND)=2255.539 E(ANGL)=1992.685 | | E(DIHE)=1468.195 E(IMPR)=237.311 E(VDW )=192.423 E(ELEC)=-15194.081 | | E(HARM)=0.000 E(CDIH)=14.509 E(NCS )=0.000 E(NOE )=26.746 | | 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)=40.342 E(kin)=38.137 temperature=2.651 | | Etotal =57.562 grad(E)=0.179 E(BOND)=33.732 E(ANGL)=28.535 | | E(DIHE)=10.764 E(IMPR)=5.321 E(VDW )=28.606 E(ELEC)=47.824 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=5.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1655.885 E(kin)=7199.075 temperature=500.344 | | Etotal =-8854.959 grad(E)=35.183 E(BOND)=2278.749 E(ANGL)=2010.309 | | E(DIHE)=1506.408 E(IMPR)=222.916 E(VDW )=343.894 E(ELEC)=-15259.680 | | E(HARM)=0.000 E(CDIH)=16.169 E(NCS )=0.000 E(NOE )=26.275 | | 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 2000 steps ----------------------- | E(kin)+E(total)=477.283 E(kin)=48.809 temperature=3.392 | | Etotal =473.509 grad(E)=0.599 E(BOND)=78.122 E(ANGL)=48.035 | | E(DIHE)=67.694 E(IMPR)=12.066 E(VDW )=117.288 E(ELEC)=307.688 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=6.426 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.00303 -0.01442 -0.00793 ang. mom. [amu A/ps] :-319376.17086-107690.20733-102163.79755 kin. ener. [Kcal/mol] : 0.08080 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 579113 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)=-712.533 E(kin)=7263.150 temperature=504.797 | | Etotal =-7975.683 grad(E)=34.608 E(BOND)=2214.779 E(ANGL)=1989.678 | | E(DIHE)=2431.201 E(IMPR)=334.975 E(VDW )=226.113 E(ELEC)=-15205.425 | | E(HARM)=0.000 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=22.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-927.364 E(kin)=7267.619 temperature=505.108 | | Etotal =-8194.983 grad(E)=35.201 E(BOND)=2279.650 E(ANGL)=1989.628 | | E(DIHE)=2317.110 E(IMPR)=284.806 E(VDW )=279.256 E(ELEC)=-15371.743 | | E(HARM)=0.000 E(CDIH)=12.840 E(NCS )=0.000 E(NOE )=13.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-830.407 E(kin)=7222.356 temperature=501.962 | | Etotal =-8052.762 grad(E)=35.531 E(BOND)=2278.923 E(ANGL)=2046.450 | | E(DIHE)=2336.235 E(IMPR)=297.187 E(VDW )=206.772 E(ELEC)=-15254.022 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=21.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.260 E(kin)=53.503 temperature=3.719 | | Etotal =90.944 grad(E)=0.477 E(BOND)=34.654 E(ANGL)=54.559 | | E(DIHE)=27.440 E(IMPR)=15.819 E(VDW )=41.925 E(ELEC)=64.441 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=4.160 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-956.791 E(kin)=7203.241 temperature=500.633 | | Etotal =-8160.032 grad(E)=34.996 E(BOND)=2150.951 E(ANGL)=2007.180 | | E(DIHE)=2310.519 E(IMPR)=255.627 E(VDW )=361.805 E(ELEC)=-15288.564 | | E(HARM)=0.000 E(CDIH)=22.576 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1023.515 E(kin)=7196.212 temperature=500.145 | | Etotal =-8219.726 grad(E)=35.270 E(BOND)=2261.267 E(ANGL)=1985.942 | | E(DIHE)=2311.130 E(IMPR)=269.695 E(VDW )=324.117 E(ELEC)=-15404.208 | | E(HARM)=0.000 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=16.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.936 E(kin)=55.528 temperature=3.859 | | Etotal =58.925 grad(E)=0.306 E(BOND)=35.337 E(ANGL)=34.210 | | E(DIHE)=8.023 E(IMPR)=8.418 E(VDW )=37.998 E(ELEC)=53.895 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=2.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-926.961 E(kin)=7209.284 temperature=501.053 | | Etotal =-8136.244 grad(E)=35.400 E(BOND)=2270.095 E(ANGL)=2016.196 | | E(DIHE)=2323.683 E(IMPR)=283.441 E(VDW )=265.444 E(ELEC)=-15329.115 | | E(HARM)=0.000 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=19.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.997 E(kin)=56.070 temperature=3.897 | | Etotal =113.317 grad(E)=0.422 E(BOND)=36.093 E(ANGL)=54.670 | | E(DIHE)=23.796 E(IMPR)=18.695 E(VDW )=71.016 E(ELEC)=95.748 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=4.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-987.196 E(kin)=7175.901 temperature=498.733 | | Etotal =-8163.096 grad(E)=35.247 E(BOND)=2271.408 E(ANGL)=2029.554 | | E(DIHE)=2283.801 E(IMPR)=280.693 E(VDW )=247.869 E(ELEC)=-15313.613 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=27.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-933.616 E(kin)=7198.008 temperature=500.270 | | Etotal =-8131.624 grad(E)=35.403 E(BOND)=2272.897 E(ANGL)=2020.023 | | E(DIHE)=2302.248 E(IMPR)=274.956 E(VDW )=263.832 E(ELEC)=-15305.436 | | E(HARM)=0.000 E(CDIH)=15.431 E(NCS )=0.000 E(NOE )=24.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.418 E(kin)=38.733 temperature=2.692 | | Etotal =44.791 grad(E)=0.164 E(BOND)=27.915 E(ANGL)=36.559 | | E(DIHE)=10.670 E(IMPR)=9.809 E(VDW )=48.353 E(ELEC)=23.661 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-929.179 E(kin)=7205.525 temperature=500.792 | | Etotal =-8134.704 grad(E)=35.401 E(BOND)=2271.029 E(ANGL)=2017.472 | | E(DIHE)=2316.538 E(IMPR)=280.613 E(VDW )=264.907 E(ELEC)=-15321.222 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=20.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.107 E(kin)=51.227 temperature=3.560 | | Etotal =96.094 grad(E)=0.357 E(BOND)=33.615 E(ANGL)=49.409 | | E(DIHE)=22.749 E(IMPR)=16.765 E(VDW )=64.359 E(ELEC)=80.143 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=5.232 | | 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 577359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-924.691 E(kin)=7180.981 temperature=499.086 | | Etotal =-8105.671 grad(E)=35.474 E(BOND)=2263.963 E(ANGL)=2021.968 | | E(DIHE)=2298.384 E(IMPR)=295.835 E(VDW )=201.056 E(ELEC)=-15231.520 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=34.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-991.243 E(kin)=7186.682 temperature=499.482 | | Etotal =-8177.925 grad(E)=35.278 E(BOND)=2253.891 E(ANGL)=2013.133 | | E(DIHE)=2299.625 E(IMPR)=280.957 E(VDW )=170.524 E(ELEC)=-15233.576 | | E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=25.678 | | 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)=28.459 E(kin)=34.568 temperature=2.403 | | Etotal =48.794 grad(E)=0.170 E(BOND)=27.115 E(ANGL)=19.636 | | E(DIHE)=9.564 E(IMPR)=7.206 E(VDW )=51.560 E(ELEC)=43.690 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=3.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-944.695 E(kin)=7200.814 temperature=500.465 | | Etotal =-8145.509 grad(E)=35.371 E(BOND)=2266.745 E(ANGL)=2016.387 | | E(DIHE)=2312.310 E(IMPR)=280.699 E(VDW )=241.311 E(ELEC)=-15299.310 | | E(HARM)=0.000 E(CDIH)=14.241 E(NCS )=0.000 E(NOE )=22.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.988 E(kin)=48.306 temperature=3.357 | | Etotal =88.718 grad(E)=0.325 E(BOND)=32.960 E(ANGL)=43.942 | | E(DIHE)=21.556 E(IMPR)=14.960 E(VDW )=73.766 E(ELEC)=82.066 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=5.320 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.01037 0.04395 -0.03594 ang. mom. [amu A/ps] : 256972.72179 -37245.59577-103507.97962 kin. ener. [Kcal/mol] : 0.96072 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-1172.655 E(kin)=6796.438 temperature=472.360 | | Etotal =-7969.093 grad(E)=34.991 E(BOND)=2221.540 E(ANGL)=2082.635 | | E(DIHE)=2298.384 E(IMPR)=414.168 E(VDW )=201.056 E(ELEC)=-15231.520 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=34.233 | | 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 576409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1653.220 E(kin)=6820.400 temperature=474.025 | | Etotal =-8473.619 grad(E)=34.752 E(BOND)=2188.766 E(ANGL)=1866.092 | | E(DIHE)=2280.170 E(IMPR)=326.783 E(VDW )=268.469 E(ELEC)=-15437.336 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=22.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1443.128 E(kin)=6894.633 temperature=479.185 | | Etotal =-8337.761 grad(E)=34.686 E(BOND)=2198.569 E(ANGL)=1921.379 | | E(DIHE)=2296.416 E(IMPR)=349.672 E(VDW )=188.438 E(ELEC)=-15327.005 | | E(HARM)=0.000 E(CDIH)=13.084 E(NCS )=0.000 E(NOE )=21.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.667 E(kin)=48.464 temperature=3.368 | | Etotal =152.870 grad(E)=0.311 E(BOND)=34.806 E(ANGL)=54.340 | | E(DIHE)=12.111 E(IMPR)=19.650 E(VDW )=32.494 E(ELEC)=83.236 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=4.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1651.485 E(kin)=6815.004 temperature=473.650 | | Etotal =-8466.489 grad(E)=34.839 E(BOND)=2181.179 E(ANGL)=1928.918 | | E(DIHE)=2306.746 E(IMPR)=327.860 E(VDW )=343.720 E(ELEC)=-15599.133 | | E(HARM)=0.000 E(CDIH)=16.406 E(NCS )=0.000 E(NOE )=27.814 | | 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)=-1658.192 E(kin)=6834.330 temperature=474.994 | | Etotal =-8492.521 grad(E)=34.433 E(BOND)=2196.094 E(ANGL)=1883.045 | | E(DIHE)=2290.776 E(IMPR)=309.371 E(VDW )=339.705 E(ELEC)=-15549.100 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=24.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.145 E(kin)=44.197 temperature=3.072 | | Etotal =47.633 grad(E)=0.318 E(BOND)=38.346 E(ANGL)=34.182 | | E(DIHE)=13.257 E(IMPR)=15.757 E(VDW )=29.985 E(ELEC)=43.860 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=5.482 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1550.660 E(kin)=6864.481 temperature=477.089 | | Etotal =-8415.141 grad(E)=34.559 E(BOND)=2197.331 E(ANGL)=1902.212 | | E(DIHE)=2293.596 E(IMPR)=329.521 E(VDW )=264.072 E(ELEC)=-15438.053 | | E(HARM)=0.000 E(CDIH)=13.061 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.167 E(kin)=55.319 temperature=3.845 | | Etotal =137.138 grad(E)=0.339 E(BOND)=36.640 E(ANGL)=49.275 | | E(DIHE)=13.007 E(IMPR)=26.893 E(VDW )=81.840 E(ELEC)=129.451 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=5.160 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1685.316 E(kin)=6890.673 temperature=478.910 | | Etotal =-8575.989 grad(E)=34.230 E(BOND)=2116.221 E(ANGL)=1863.047 | | E(DIHE)=2297.415 E(IMPR)=303.296 E(VDW )=242.562 E(ELEC)=-15429.245 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=22.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1704.528 E(kin)=6839.932 temperature=475.383 | | Etotal =-8544.461 grad(E)=34.338 E(BOND)=2183.574 E(ANGL)=1877.367 | | E(DIHE)=2294.255 E(IMPR)=308.710 E(VDW )=300.917 E(ELEC)=-15545.421 | | E(HARM)=0.000 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=20.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.676 E(kin)=47.076 temperature=3.272 | | Etotal =49.034 grad(E)=0.321 E(BOND)=35.119 E(ANGL)=27.645 | | E(DIHE)=9.116 E(IMPR)=7.145 E(VDW )=26.451 E(ELEC)=55.707 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=3.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1601.949 E(kin)=6856.298 temperature=476.520 | | Etotal =-8458.248 grad(E)=34.486 E(BOND)=2192.746 E(ANGL)=1893.930 | | E(DIHE)=2293.815 E(IMPR)=322.584 E(VDW )=276.353 E(ELEC)=-15473.842 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=22.383 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.859 E(kin)=53.970 temperature=3.751 | | Etotal =130.597 grad(E)=0.349 E(BOND)=36.717 E(ANGL)=44.840 | | E(DIHE)=11.857 E(IMPR)=24.402 E(VDW )=70.712 E(ELEC)=121.523 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1701.498 E(kin)=6833.370 temperature=474.927 | | Etotal =-8534.868 grad(E)=34.501 E(BOND)=2193.414 E(ANGL)=1862.064 | | E(DIHE)=2282.584 E(IMPR)=325.825 E(VDW )=219.994 E(ELEC)=-15453.120 | | E(HARM)=0.000 E(CDIH)=8.781 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)=-1670.624 E(kin)=6835.568 temperature=475.080 | | Etotal =-8506.192 grad(E)=34.366 E(BOND)=2185.872 E(ANGL)=1884.230 | | E(DIHE)=2281.801 E(IMPR)=316.447 E(VDW )=246.118 E(ELEC)=-15460.213 | | E(HARM)=0.000 E(CDIH)=14.950 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.868 E(kin)=35.217 temperature=2.448 | | Etotal =38.623 grad(E)=0.231 E(BOND)=30.291 E(ANGL)=27.855 | | E(DIHE)=6.175 E(IMPR)=14.850 E(VDW )=25.706 E(ELEC)=27.369 | | E(HARM)=0.000 E(CDIH)=4.952 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 200 steps ----------------------------- | E(kin)+E(total)=-1619.118 E(kin)=6851.116 temperature=476.160 | | Etotal =-8470.234 grad(E)=34.456 E(BOND)=2191.027 E(ANGL)=1891.505 | | E(DIHE)=2290.812 E(IMPR)=321.050 E(VDW )=268.794 E(ELEC)=-15470.435 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=22.938 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.569 E(kin)=50.747 temperature=3.527 | | Etotal =116.600 grad(E)=0.328 E(BOND)=35.346 E(ANGL)=41.468 | | E(DIHE)=11.918 E(IMPR)=22.556 E(VDW )=63.927 E(ELEC)=106.292 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=4.702 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.01035 0.07095 -0.02715 ang. mom. [amu A/ps] : 249871.01766-128334.26322 -20104.85290 kin. ener. [Kcal/mol] : 1.69542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-1917.070 E(kin)=6475.328 temperature=450.043 | | Etotal =-8392.397 grad(E)=34.068 E(BOND)=2150.660 E(ANGL)=1916.959 | | E(DIHE)=2282.584 E(IMPR)=456.155 E(VDW )=219.994 E(ELEC)=-15453.120 | | E(HARM)=0.000 E(CDIH)=8.781 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 | ------------------------------------------------------------------------------- NBONDS: found 578368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2143.806 E(kin)=6442.889 temperature=447.788 | | Etotal =-8586.695 grad(E)=33.855 E(BOND)=2101.297 E(ANGL)=1834.721 | | E(DIHE)=2281.565 E(IMPR)=374.717 E(VDW )=190.895 E(ELEC)=-15394.691 | | E(HARM)=0.000 E(CDIH)=9.488 E(NCS )=0.000 E(NOE )=15.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2109.548 E(kin)=6501.352 temperature=451.851 | | Etotal =-8610.899 grad(E)=33.729 E(BOND)=2105.343 E(ANGL)=1813.973 | | E(DIHE)=2287.331 E(IMPR)=392.558 E(VDW )=190.236 E(ELEC)=-15434.030 | | E(HARM)=0.000 E(CDIH)=13.595 E(NCS )=0.000 E(NOE )=20.095 | | 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 50 steps ----------------------- | E(kin)+E(total)=86.581 E(kin)=54.758 temperature=3.806 | | Etotal =71.792 grad(E)=0.207 E(BOND)=40.596 E(ANGL)=40.912 | | E(DIHE)=11.269 E(IMPR)=24.492 E(VDW )=13.364 E(ELEC)=42.520 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=6.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2348.656 E(kin)=6473.860 temperature=449.941 | | Etotal =-8822.515 grad(E)=33.384 E(BOND)=2090.611 E(ANGL)=1840.731 | | E(DIHE)=2298.796 E(IMPR)=345.469 E(VDW )=265.394 E(ELEC)=-15704.933 | | E(HARM)=0.000 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=30.598 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2229.022 E(kin)=6501.224 temperature=451.842 | | Etotal =-8730.246 grad(E)=33.523 E(BOND)=2089.067 E(ANGL)=1813.164 | | E(DIHE)=2285.252 E(IMPR)=348.871 E(VDW )=261.732 E(ELEC)=-15570.250 | | E(HARM)=0.000 E(CDIH)=17.467 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)=70.076 E(kin)=41.598 temperature=2.891 | | Etotal =82.499 grad(E)=0.216 E(BOND)=37.563 E(ANGL)=31.380 | | E(DIHE)=13.612 E(IMPR)=12.345 E(VDW )=28.237 E(ELEC)=85.410 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=4.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2169.285 E(kin)=6501.288 temperature=451.847 | | Etotal =-8670.572 grad(E)=33.626 E(BOND)=2097.205 E(ANGL)=1813.568 | | E(DIHE)=2286.292 E(IMPR)=370.715 E(VDW )=225.984 E(ELEC)=-15502.140 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=22.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.853 E(kin)=48.625 temperature=3.380 | | Etotal =97.678 grad(E)=0.236 E(BOND)=39.947 E(ANGL)=36.461 | | E(DIHE)=12.539 E(IMPR)=29.211 E(VDW )=42.022 E(ELEC)=95.867 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=5.834 | | 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 579602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2432.424 E(kin)=6510.102 temperature=452.459 | | Etotal =-8942.526 grad(E)=33.007 E(BOND)=2039.427 E(ANGL)=1766.989 | | E(DIHE)=2272.344 E(IMPR)=302.976 E(VDW )=371.404 E(ELEC)=-15745.799 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=38.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2360.842 E(kin)=6485.255 temperature=450.733 | | Etotal =-8846.097 grad(E)=33.315 E(BOND)=2076.781 E(ANGL)=1799.955 | | E(DIHE)=2290.987 E(IMPR)=330.426 E(VDW )=337.612 E(ELEC)=-15722.496 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=28.681 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.786 E(kin)=31.548 temperature=2.193 | | Etotal =54.395 grad(E)=0.146 E(BOND)=29.734 E(ANGL)=32.023 | | E(DIHE)=8.829 E(IMPR)=17.895 E(VDW )=38.288 E(ELEC)=46.433 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=5.785 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2233.137 E(kin)=6495.944 temperature=451.475 | | Etotal =-8729.081 grad(E)=33.522 E(BOND)=2090.397 E(ANGL)=1809.031 | | E(DIHE)=2287.857 E(IMPR)=357.285 E(VDW )=263.193 E(ELEC)=-15575.592 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=24.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.168 E(kin)=44.330 temperature=3.081 | | Etotal =119.136 grad(E)=0.256 E(BOND)=38.095 E(ANGL)=35.627 | | E(DIHE)=11.649 E(IMPR)=32.191 E(VDW )=66.595 E(ELEC)=132.801 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.555 | | 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 581039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2296.005 E(kin)=6522.297 temperature=453.307 | | Etotal =-8818.302 grad(E)=33.458 E(BOND)=2107.694 E(ANGL)=1828.562 | | E(DIHE)=2306.071 E(IMPR)=344.448 E(VDW )=309.137 E(ELEC)=-15748.165 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=28.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.873 E(kin)=6459.421 temperature=448.937 | | Etotal =-8808.295 grad(E)=33.257 E(BOND)=2076.093 E(ANGL)=1799.565 | | E(DIHE)=2294.157 E(IMPR)=339.383 E(VDW )=306.534 E(ELEC)=-15662.650 | | E(HARM)=0.000 E(CDIH)=12.607 E(NCS )=0.000 E(NOE )=26.017 | | 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 50 steps ----------------------- | E(kin)+E(total)=58.323 E(kin)=33.741 temperature=2.345 | | Etotal =58.938 grad(E)=0.147 E(BOND)=30.187 E(ANGL)=40.006 | | E(DIHE)=9.887 E(IMPR)=12.083 E(VDW )=18.639 E(ELEC)=46.890 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2262.071 E(kin)=6486.813 temperature=450.841 | | Etotal =-8748.884 grad(E)=33.456 E(BOND)=2086.821 E(ANGL)=1806.664 | | E(DIHE)=2289.432 E(IMPR)=352.810 E(VDW )=274.029 E(ELEC)=-15597.356 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=24.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.407 E(kin)=44.817 temperature=3.115 | | Etotal =112.650 grad(E)=0.260 E(BOND)=36.805 E(ANGL)=36.998 | | E(DIHE)=11.561 E(IMPR)=29.560 E(VDW )=61.362 E(ELEC)=123.279 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.403 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.10231 0.01333 -0.03457 ang. mom. [amu A/ps] :-179438.57609 14745.54499 130313.25870 kin. ener. [Kcal/mol] : 3.41453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-2507.277 E(kin)=6156.644 temperature=427.894 | | Etotal =-8663.920 grad(E)=33.114 E(BOND)=2069.026 E(ANGL)=1883.833 | | E(DIHE)=2306.071 E(IMPR)=482.228 E(VDW )=309.137 E(ELEC)=-15748.165 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=28.128 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2904.843 E(kin)=6159.183 temperature=428.070 | | Etotal =-9064.026 grad(E)=32.846 E(BOND)=2045.118 E(ANGL)=1723.661 | | E(DIHE)=2287.644 E(IMPR)=341.712 E(VDW )=346.476 E(ELEC)=-15849.143 | | E(HARM)=0.000 E(CDIH)=11.087 E(NCS )=0.000 E(NOE )=29.420 | | 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)=-2752.399 E(kin)=6164.983 temperature=428.473 | | Etotal =-8917.381 grad(E)=32.830 E(BOND)=2027.244 E(ANGL)=1751.506 | | E(DIHE)=2305.999 E(IMPR)=393.039 E(VDW )=285.818 E(ELEC)=-15722.378 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=28.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.263 E(kin)=48.528 temperature=3.373 | | Etotal =131.630 grad(E)=0.337 E(BOND)=39.409 E(ANGL)=55.329 | | E(DIHE)=10.003 E(IMPR)=29.320 E(VDW )=34.092 E(ELEC)=39.017 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=4.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3111.192 E(kin)=6157.571 temperature=427.958 | | Etotal =-9268.762 grad(E)=32.196 E(BOND)=2029.209 E(ANGL)=1702.704 | | E(DIHE)=2301.625 E(IMPR)=352.210 E(VDW )=359.129 E(ELEC)=-16063.781 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=34.285 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3006.859 E(kin)=6139.589 temperature=426.708 | | Etotal =-9146.448 grad(E)=32.514 E(BOND)=1995.723 E(ANGL)=1737.807 | | E(DIHE)=2294.618 E(IMPR)=354.639 E(VDW )=343.635 E(ELEC)=-15915.314 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=28.667 | | 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)=66.827 E(kin)=32.424 temperature=2.254 | | Etotal =76.389 grad(E)=0.215 E(BOND)=32.989 E(ANGL)=31.453 | | E(DIHE)=5.129 E(IMPR)=12.625 E(VDW )=17.263 E(ELEC)=95.656 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2879.629 E(kin)=6152.286 temperature=427.591 | | Etotal =-9031.914 grad(E)=32.672 E(BOND)=2011.483 E(ANGL)=1744.656 | | E(DIHE)=2300.309 E(IMPR)=373.839 E(VDW )=314.727 E(ELEC)=-15818.846 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=28.744 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.099 E(kin)=43.178 temperature=3.001 | | Etotal =157.158 grad(E)=0.324 E(BOND)=39.611 E(ANGL)=45.522 | | E(DIHE)=9.776 E(IMPR)=29.634 E(VDW )=39.571 E(ELEC)=121.005 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=4.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3089.539 E(kin)=6171.391 temperature=428.919 | | Etotal =-9260.931 grad(E)=32.126 E(BOND)=1977.911 E(ANGL)=1708.091 | | E(DIHE)=2300.316 E(IMPR)=359.555 E(VDW )=374.309 E(ELEC)=-16018.554 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=27.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3123.197 E(kin)=6112.471 temperature=424.824 | | Etotal =-9235.668 grad(E)=32.338 E(BOND)=1992.823 E(ANGL)=1694.411 | | E(DIHE)=2299.818 E(IMPR)=362.602 E(VDW )=361.585 E(ELEC)=-15980.794 | | E(HARM)=0.000 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=22.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.340 E(kin)=38.152 temperature=2.652 | | Etotal =47.139 grad(E)=0.231 E(BOND)=39.072 E(ANGL)=30.137 | | E(DIHE)=10.121 E(IMPR)=7.001 E(VDW )=20.104 E(ELEC)=44.047 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=4.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2960.818 E(kin)=6139.014 temperature=426.668 | | Etotal =-9099.832 grad(E)=32.561 E(BOND)=2005.263 E(ANGL)=1727.908 | | E(DIHE)=2300.145 E(IMPR)=370.093 E(VDW )=330.346 E(ELEC)=-15872.829 | | E(HARM)=0.000 E(CDIH)=12.601 E(NCS )=0.000 E(NOE )=26.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.801 E(kin)=45.611 temperature=3.170 | | Etotal =162.580 grad(E)=0.336 E(BOND)=40.402 E(ANGL)=47.384 | | E(DIHE)=9.895 E(IMPR)=25.097 E(VDW )=40.824 E(ELEC)=127.422 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=5.679 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3120.269 E(kin)=6101.698 temperature=424.075 | | Etotal =-9221.968 grad(E)=32.543 E(BOND)=2006.475 E(ANGL)=1693.879 | | E(DIHE)=2307.344 E(IMPR)=354.667 E(VDW )=248.267 E(ELEC)=-15867.317 | | E(HARM)=0.000 E(CDIH)=14.633 E(NCS )=0.000 E(NOE )=20.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3120.503 E(kin)=6117.618 temperature=425.181 | | Etotal =-9238.121 grad(E)=32.305 E(BOND)=1979.125 E(ANGL)=1705.928 | | E(DIHE)=2304.850 E(IMPR)=349.499 E(VDW )=295.584 E(ELEC)=-15907.339 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=22.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.622 E(kin)=41.873 temperature=2.910 | | Etotal =43.878 grad(E)=0.212 E(BOND)=39.134 E(ANGL)=34.641 | | E(DIHE)=6.944 E(IMPR)=11.975 E(VDW )=41.540 E(ELEC)=66.564 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3000.739 E(kin)=6133.665 temperature=426.297 | | Etotal =-9134.404 grad(E)=32.497 E(BOND)=1998.729 E(ANGL)=1722.413 | | E(DIHE)=2301.321 E(IMPR)=364.945 E(VDW )=321.656 E(ELEC)=-15881.456 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=25.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.783 E(kin)=45.656 temperature=3.173 | | Etotal =154.568 grad(E)=0.329 E(BOND)=41.656 E(ANGL)=45.547 | | E(DIHE)=9.468 E(IMPR)=24.243 E(VDW )=43.679 E(ELEC)=116.225 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=5.490 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.05321 -0.00957 0.03138 ang. mom. [amu A/ps] : -49432.14975-175713.43016 -82721.27485 kin. ener. [Kcal/mol] : 1.12702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-3354.062 E(kin)=5713.262 temperature=397.078 | | Etotal =-9067.324 grad(E)=32.315 E(BOND)=1971.283 E(ANGL)=1741.848 | | E(DIHE)=2307.344 E(IMPR)=496.533 E(VDW )=248.267 E(ELEC)=-15867.317 | | E(HARM)=0.000 E(CDIH)=14.633 E(NCS )=0.000 E(NOE )=20.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3841.745 E(kin)=5797.844 temperature=402.957 | | Etotal =-9639.589 grad(E)=31.015 E(BOND)=1906.586 E(ANGL)=1570.606 | | E(DIHE)=2296.524 E(IMPR)=406.319 E(VDW )=385.320 E(ELEC)=-16243.183 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=29.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3631.437 E(kin)=5816.486 temperature=404.252 | | Etotal =-9447.923 grad(E)=31.468 E(BOND)=1914.531 E(ANGL)=1642.048 | | E(DIHE)=2302.828 E(IMPR)=409.762 E(VDW )=330.830 E(ELEC)=-16084.500 | | E(HARM)=0.000 E(CDIH)=11.806 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 50 steps ----------------------- | E(kin)+E(total)=148.569 E(kin)=56.346 temperature=3.916 | | Etotal =141.384 grad(E)=0.372 E(BOND)=48.248 E(ANGL)=44.455 | | E(DIHE)=8.301 E(IMPR)=27.858 E(VDW )=42.596 E(ELEC)=100.679 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=3.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3967.551 E(kin)=5799.064 temperature=403.041 | | Etotal =-9766.614 grad(E)=30.482 E(BOND)=1875.018 E(ANGL)=1528.662 | | E(DIHE)=2308.171 E(IMPR)=359.681 E(VDW )=368.218 E(ELEC)=-16247.355 | | E(HARM)=0.000 E(CDIH)=13.923 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3949.022 E(kin)=5769.282 temperature=400.972 | | Etotal =-9718.304 grad(E)=31.037 E(BOND)=1886.913 E(ANGL)=1575.294 | | E(DIHE)=2308.398 E(IMPR)=373.717 E(VDW )=394.207 E(ELEC)=-16290.307 | | E(HARM)=0.000 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=19.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.788 E(kin)=45.863 temperature=3.188 | | Etotal =46.069 grad(E)=0.406 E(BOND)=32.210 E(ANGL)=33.213 | | E(DIHE)=10.846 E(IMPR)=16.762 E(VDW )=23.223 E(ELEC)=44.736 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=4.831 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3790.230 E(kin)=5792.884 temperature=402.612 | | Etotal =-9583.114 grad(E)=31.252 E(BOND)=1900.722 E(ANGL)=1608.671 | | E(DIHE)=2305.613 E(IMPR)=391.739 E(VDW )=362.519 E(ELEC)=-16187.403 | | E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=22.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.072 E(kin)=56.535 temperature=3.929 | | Etotal =171.267 grad(E)=0.445 E(BOND)=43.282 E(ANGL)=51.514 | | E(DIHE)=10.052 E(IMPR)=29.212 E(VDW )=46.702 E(ELEC)=129.065 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=4.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3948.590 E(kin)=5784.715 temperature=402.044 | | Etotal =-9733.305 grad(E)=30.938 E(BOND)=1866.576 E(ANGL)=1574.630 | | E(DIHE)=2292.302 E(IMPR)=376.541 E(VDW )=410.048 E(ELEC)=-16282.037 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=18.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3978.757 E(kin)=5753.841 temperature=399.898 | | Etotal =-9732.598 grad(E)=31.033 E(BOND)=1879.680 E(ANGL)=1586.640 | | E(DIHE)=2299.412 E(IMPR)=364.113 E(VDW )=379.237 E(ELEC)=-16283.157 | | E(HARM)=0.000 E(CDIH)=13.835 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 50 steps ----------------------- | E(kin)+E(total)=13.782 E(kin)=41.736 temperature=2.901 | | Etotal =43.818 grad(E)=0.339 E(BOND)=38.025 E(ANGL)=34.231 | | E(DIHE)=6.872 E(IMPR)=14.316 E(VDW )=14.546 E(ELEC)=36.129 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=6.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3853.072 E(kin)=5779.870 temperature=401.707 | | Etotal =-9632.942 grad(E)=31.179 E(BOND)=1893.708 E(ANGL)=1601.328 | | E(DIHE)=2303.546 E(IMPR)=382.531 E(VDW )=368.091 E(ELEC)=-16219.321 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=24.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.433 E(kin)=55.228 temperature=3.838 | | Etotal =158.621 grad(E)=0.425 E(BOND)=42.770 E(ANGL)=47.619 | | E(DIHE)=9.573 E(IMPR)=28.404 E(VDW )=39.833 E(ELEC)=116.524 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=5.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3998.147 E(kin)=5751.084 temperature=399.707 | | Etotal =-9749.231 grad(E)=31.465 E(BOND)=1908.197 E(ANGL)=1619.678 | | E(DIHE)=2299.384 E(IMPR)=357.481 E(VDW )=318.227 E(ELEC)=-16291.279 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=27.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3964.270 E(kin)=5763.318 temperature=400.557 | | Etotal =-9727.588 grad(E)=31.016 E(BOND)=1878.750 E(ANGL)=1602.146 | | E(DIHE)=2300.956 E(IMPR)=379.260 E(VDW )=322.905 E(ELEC)=-16253.109 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=27.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.613 E(kin)=54.588 temperature=3.794 | | Etotal =59.674 grad(E)=0.437 E(BOND)=40.463 E(ANGL)=33.499 | | E(DIHE)=7.477 E(IMPR)=12.263 E(VDW )=34.680 E(ELEC)=39.517 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=6.585 | | 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)=-3880.871 E(kin)=5775.732 temperature=401.420 | | Etotal =-9656.603 grad(E)=31.139 E(BOND)=1889.969 E(ANGL)=1601.532 | | E(DIHE)=2302.899 E(IMPR)=381.713 E(VDW )=356.795 E(ELEC)=-16227.768 | | E(HARM)=0.000 E(CDIH)=13.387 E(NCS )=0.000 E(NOE )=24.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.936 E(kin)=55.533 temperature=3.860 | | Etotal =146.425 grad(E)=0.434 E(BOND)=42.699 E(ANGL)=44.512 | | E(DIHE)=9.163 E(IMPR)=25.391 E(VDW )=43.284 E(ELEC)=103.865 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.06383 0.07010 0.02501 ang. mom. [amu A/ps] : -53672.50527 100917.86804 134974.60307 kin. ener. [Kcal/mol] : 2.77270 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-4217.550 E(kin)=5371.006 temperature=373.291 | | Etotal =-9588.557 grad(E)=31.306 E(BOND)=1872.435 E(ANGL)=1673.122 | | E(DIHE)=2299.384 E(IMPR)=500.473 E(VDW )=318.227 E(ELEC)=-16291.279 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=27.566 | | 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 587718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4604.759 E(kin)=5396.652 temperature=375.073 | | Etotal =-10001.411 grad(E)=30.458 E(BOND)=1813.178 E(ANGL)=1588.017 | | E(DIHE)=2296.235 E(IMPR)=368.922 E(VDW )=433.626 E(ELEC)=-16536.608 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=24.747 | | 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)=-4479.842 E(kin)=5443.645 temperature=378.339 | | Etotal =-9923.487 grad(E)=30.414 E(BOND)=1822.615 E(ANGL)=1556.177 | | E(DIHE)=2295.471 E(IMPR)=406.378 E(VDW )=380.549 E(ELEC)=-16423.740 | | E(HARM)=0.000 E(CDIH)=10.878 E(NCS )=0.000 E(NOE )=28.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.235 E(kin)=54.807 temperature=3.809 | | Etotal =127.672 grad(E)=0.401 E(BOND)=31.676 E(ANGL)=43.880 | | E(DIHE)=5.616 E(IMPR)=34.465 E(VDW )=35.374 E(ELEC)=90.698 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=5.162 | | 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 587701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4707.091 E(kin)=5412.109 temperature=376.148 | | Etotal =-10119.200 grad(E)=30.157 E(BOND)=1809.952 E(ANGL)=1481.081 | | E(DIHE)=2316.467 E(IMPR)=355.909 E(VDW )=375.404 E(ELEC)=-16487.909 | | E(HARM)=0.000 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=22.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4643.793 E(kin)=5408.025 temperature=375.864 | | Etotal =-10051.818 grad(E)=30.278 E(BOND)=1806.457 E(ANGL)=1515.967 | | E(DIHE)=2301.452 E(IMPR)=362.332 E(VDW )=360.957 E(ELEC)=-16440.196 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=29.094 | | 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)=40.485 E(kin)=44.362 temperature=3.083 | | Etotal =62.441 grad(E)=0.378 E(BOND)=36.365 E(ANGL)=31.760 | | E(DIHE)=6.685 E(IMPR)=12.946 E(VDW )=22.641 E(ELEC)=51.405 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4561.818 E(kin)=5425.835 temperature=377.102 | | Etotal =-9987.653 grad(E)=30.346 E(BOND)=1814.536 E(ANGL)=1536.072 | | E(DIHE)=2298.461 E(IMPR)=384.355 E(VDW )=370.753 E(ELEC)=-16431.968 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=28.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.408 E(kin)=52.944 temperature=3.680 | | Etotal =119.234 grad(E)=0.395 E(BOND)=35.045 E(ANGL)=43.259 | | E(DIHE)=6.860 E(IMPR)=34.099 E(VDW )=31.272 E(ELEC)=74.176 | | E(HARM)=0.000 E(CDIH)=2.689 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 588622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4840.255 E(kin)=5409.123 temperature=375.940 | | Etotal =-10249.378 grad(E)=29.889 E(BOND)=1767.915 E(ANGL)=1481.092 | | E(DIHE)=2275.831 E(IMPR)=345.839 E(VDW )=487.443 E(ELEC)=-16645.891 | | E(HARM)=0.000 E(CDIH)=17.748 E(NCS )=0.000 E(NOE )=20.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4792.406 E(kin)=5411.288 temperature=376.091 | | Etotal =-10203.694 grad(E)=30.130 E(BOND)=1799.819 E(ANGL)=1486.771 | | E(DIHE)=2299.199 E(IMPR)=361.352 E(VDW )=466.115 E(ELEC)=-16650.413 | | E(HARM)=0.000 E(CDIH)=12.348 E(NCS )=0.000 E(NOE )=21.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.415 E(kin)=35.844 temperature=2.491 | | Etotal =44.162 grad(E)=0.239 E(BOND)=33.088 E(ANGL)=32.632 | | E(DIHE)=9.285 E(IMPR)=14.177 E(VDW )=31.686 E(ELEC)=62.864 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=1.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4638.680 E(kin)=5420.986 temperature=376.765 | | Etotal =-10059.666 grad(E)=30.274 E(BOND)=1809.630 E(ANGL)=1519.638 | | E(DIHE)=2298.707 E(IMPR)=376.688 E(VDW )=402.540 E(ELEC)=-16504.783 | | E(HARM)=0.000 E(CDIH)=11.781 E(NCS )=0.000 E(NOE )=26.131 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.395 E(kin)=48.415 temperature=3.365 | | Etotal =143.178 grad(E)=0.365 E(BOND)=35.098 E(ANGL)=46.289 | | E(DIHE)=7.761 E(IMPR)=30.980 E(VDW )=54.841 E(ELEC)=124.857 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=5.289 | | 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 590380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4862.593 E(kin)=5407.716 temperature=375.842 | | Etotal =-10270.310 grad(E)=30.063 E(BOND)=1736.471 E(ANGL)=1501.433 | | E(DIHE)=2286.163 E(IMPR)=373.678 E(VDW )=509.295 E(ELEC)=-16717.429 | | E(HARM)=0.000 E(CDIH)=14.027 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4807.275 E(kin)=5399.156 temperature=375.247 | | Etotal =-10206.430 grad(E)=30.067 E(BOND)=1795.405 E(ANGL)=1531.626 | | E(DIHE)=2286.215 E(IMPR)=362.745 E(VDW )=528.120 E(ELEC)=-16746.749 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=23.462 | | 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)=33.946 E(kin)=36.211 temperature=2.517 | | Etotal =50.073 grad(E)=0.175 E(BOND)=32.130 E(ANGL)=22.819 | | E(DIHE)=7.212 E(IMPR)=10.417 E(VDW )=32.299 E(ELEC)=53.884 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=2.963 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4680.829 E(kin)=5415.528 temperature=376.385 | | Etotal =-10096.357 grad(E)=30.222 E(BOND)=1806.074 E(ANGL)=1522.635 | | E(DIHE)=2295.584 E(IMPR)=373.202 E(VDW )=433.935 E(ELEC)=-16565.274 | | E(HARM)=0.000 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.040 E(kin)=46.639 temperature=3.241 | | Etotal =141.564 grad(E)=0.340 E(BOND)=34.927 E(ANGL)=42.001 | | E(DIHE)=9.351 E(IMPR)=27.989 E(VDW )=73.982 E(ELEC)=152.956 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=4.951 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.02765 0.03681 -0.07380 ang. mom. [amu A/ps] : 74716.16171 -15439.84196 42884.71440 kin. ener. [Kcal/mol] : 2.18228 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-4962.406 E(kin)=5139.969 temperature=357.234 | | Etotal =-10102.375 grad(E)=30.052 E(BOND)=1704.926 E(ANGL)=1551.440 | | E(DIHE)=2286.163 E(IMPR)=523.150 E(VDW )=509.295 E(ELEC)=-16717.429 | | E(HARM)=0.000 E(CDIH)=14.027 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 | ------------------------------------------------------------------------------- NBONDS: found 592278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5474.205 E(kin)=5067.148 temperature=352.172 | | Etotal =-10541.353 grad(E)=28.804 E(BOND)=1660.262 E(ANGL)=1429.273 | | E(DIHE)=2282.504 E(IMPR)=376.127 E(VDW )=475.699 E(ELEC)=-16801.144 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=20.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5294.128 E(kin)=5096.604 temperature=354.220 | | Etotal =-10390.732 grad(E)=29.202 E(BOND)=1733.556 E(ANGL)=1457.502 | | E(DIHE)=2284.315 E(IMPR)=393.180 E(VDW )=498.534 E(ELEC)=-16798.501 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=25.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.682 E(kin)=49.655 temperature=3.451 | | Etotal =112.961 grad(E)=0.263 E(BOND)=28.976 E(ANGL)=34.980 | | E(DIHE)=5.253 E(IMPR)=36.761 E(VDW )=22.908 E(ELEC)=28.171 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5541.509 E(kin)=5026.046 temperature=349.316 | | Etotal =-10567.555 grad(E)=29.072 E(BOND)=1697.790 E(ANGL)=1466.648 | | E(DIHE)=2303.627 E(IMPR)=347.326 E(VDW )=460.767 E(ELEC)=-16897.614 | | E(HARM)=0.000 E(CDIH)=19.418 E(NCS )=0.000 E(NOE )=34.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5497.839 E(kin)=5044.205 temperature=350.578 | | Etotal =-10542.044 grad(E)=28.950 E(BOND)=1712.612 E(ANGL)=1427.975 | | E(DIHE)=2303.701 E(IMPR)=377.781 E(VDW )=465.940 E(ELEC)=-16864.960 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=23.034 | | 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)=26.700 E(kin)=31.414 temperature=2.183 | | Etotal =42.189 grad(E)=0.195 E(BOND)=25.354 E(ANGL)=22.270 | | E(DIHE)=6.016 E(IMPR)=17.098 E(VDW )=8.328 E(ELEC)=34.937 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=4.599 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5395.984 E(kin)=5070.404 temperature=352.399 | | Etotal =-10466.388 grad(E)=29.076 E(BOND)=1723.084 E(ANGL)=1442.738 | | E(DIHE)=2294.008 E(IMPR)=385.480 E(VDW )=482.237 E(ELEC)=-16831.731 | | E(HARM)=0.000 E(CDIH)=13.502 E(NCS )=0.000 E(NOE )=24.293 | | 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)=143.620 E(kin)=49.119 temperature=3.414 | | Etotal =113.990 grad(E)=0.263 E(BOND)=29.170 E(ANGL)=32.829 | | E(DIHE)=11.218 E(IMPR)=29.684 E(VDW )=23.721 E(ELEC)=45.949 | | E(HARM)=0.000 E(CDIH)=3.544 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 | ------------------------------------------------------------------------------- NBONDS: found 594535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5559.728 E(kin)=5033.911 temperature=349.862 | | Etotal =-10593.639 grad(E)=28.800 E(BOND)=1679.127 E(ANGL)=1478.266 | | E(DIHE)=2298.466 E(IMPR)=347.832 E(VDW )=370.698 E(ELEC)=-16805.408 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=27.981 | | 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)=-5564.806 E(kin)=5037.597 temperature=350.119 | | Etotal =-10602.403 grad(E)=28.798 E(BOND)=1698.191 E(ANGL)=1420.323 | | E(DIHE)=2297.315 E(IMPR)=358.565 E(VDW )=441.060 E(ELEC)=-16858.843 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=28.557 | | 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)=10.928 E(kin)=31.051 temperature=2.158 | | Etotal =29.669 grad(E)=0.146 E(BOND)=26.795 E(ANGL)=19.338 | | E(DIHE)=5.594 E(IMPR)=11.359 E(VDW )=30.112 E(ELEC)=41.418 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=5.978 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5452.258 E(kin)=5059.469 temperature=351.639 | | Etotal =-10511.726 grad(E)=28.984 E(BOND)=1714.786 E(ANGL)=1435.267 | | E(DIHE)=2295.110 E(IMPR)=376.508 E(VDW )=468.511 E(ELEC)=-16840.768 | | E(HARM)=0.000 E(CDIH)=13.144 E(NCS )=0.000 E(NOE )=25.714 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.861 E(kin)=46.573 temperature=3.237 | | Etotal =114.311 grad(E)=0.266 E(BOND)=30.729 E(ANGL)=30.900 | | E(DIHE)=9.837 E(IMPR)=28.132 E(VDW )=32.468 E(ELEC)=46.289 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=5.189 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5660.771 E(kin)=5027.203 temperature=349.396 | | Etotal =-10687.973 grad(E)=28.911 E(BOND)=1730.355 E(ANGL)=1412.189 | | E(DIHE)=2306.357 E(IMPR)=332.251 E(VDW )=456.018 E(ELEC)=-16962.441 | | E(HARM)=0.000 E(CDIH)=10.016 E(NCS )=0.000 E(NOE )=27.283 | | 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)=-5610.367 E(kin)=5049.034 temperature=350.914 | | Etotal =-10659.401 grad(E)=28.697 E(BOND)=1691.026 E(ANGL)=1406.488 | | E(DIHE)=2303.149 E(IMPR)=366.719 E(VDW )=424.560 E(ELEC)=-16888.528 | | E(HARM)=0.000 E(CDIH)=11.548 E(NCS )=0.000 E(NOE )=25.636 | | 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)=27.208 E(kin)=30.940 temperature=2.150 | | Etotal =39.070 grad(E)=0.211 E(BOND)=29.580 E(ANGL)=27.099 | | E(DIHE)=5.405 E(IMPR)=11.580 E(VDW )=53.258 E(ELEC)=53.880 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=2.218 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5491.785 E(kin)=5056.860 temperature=351.457 | | Etotal =-10548.645 grad(E)=28.912 E(BOND)=1708.846 E(ANGL)=1428.072 | | E(DIHE)=2297.120 E(IMPR)=374.061 E(VDW )=457.523 E(ELEC)=-16852.708 | | E(HARM)=0.000 E(CDIH)=12.745 E(NCS )=0.000 E(NOE )=25.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.300 E(kin)=43.434 temperature=3.019 | | Etotal =119.461 grad(E)=0.282 E(BOND)=32.137 E(ANGL)=32.480 | | E(DIHE)=9.591 E(IMPR)=25.398 E(VDW )=43.150 E(ELEC)=52.540 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.02608 -0.03386 -0.02841 ang. mom. [amu A/ps] : -41088.17389-149773.04347 149250.11920 kin. ener. [Kcal/mol] : 0.75959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-5832.044 E(kin)=4706.314 temperature=327.094 | | Etotal =-10538.358 grad(E)=28.970 E(BOND)=1701.386 E(ANGL)=1457.872 | | E(DIHE)=2306.357 E(IMPR)=465.151 E(VDW )=456.018 E(ELEC)=-16962.441 | | E(HARM)=0.000 E(CDIH)=10.016 E(NCS )=0.000 E(NOE )=27.283 | | 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 598790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6276.027 E(kin)=4731.009 temperature=328.810 | | Etotal =-11007.035 grad(E)=28.259 E(BOND)=1686.480 E(ANGL)=1310.232 | | E(DIHE)=2312.750 E(IMPR)=306.140 E(VDW )=449.772 E(ELEC)=-17117.147 | | E(HARM)=0.000 E(CDIH)=18.278 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)=-6081.324 E(kin)=4731.466 temperature=328.842 | | Etotal =-10812.790 grad(E)=28.512 E(BOND)=1683.210 E(ANGL)=1391.127 | | E(DIHE)=2310.431 E(IMPR)=358.857 E(VDW )=491.454 E(ELEC)=-17087.375 | | E(HARM)=0.000 E(CDIH)=14.616 E(NCS )=0.000 E(NOE )=24.890 | | 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)=124.608 E(kin)=39.294 temperature=2.731 | | Etotal =117.823 grad(E)=0.267 E(BOND)=35.589 E(ANGL)=31.984 | | E(DIHE)=7.969 E(IMPR)=31.251 E(VDW )=22.414 E(ELEC)=53.553 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=4.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6434.545 E(kin)=4684.169 temperature=325.555 | | Etotal =-11118.713 grad(E)=27.923 E(BOND)=1627.842 E(ANGL)=1340.793 | | E(DIHE)=2297.020 E(IMPR)=344.631 E(VDW )=579.179 E(ELEC)=-17350.401 | | E(HARM)=0.000 E(CDIH)=11.681 E(NCS )=0.000 E(NOE )=30.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6352.967 E(kin)=4694.069 temperature=326.243 | | Etotal =-11047.037 grad(E)=28.127 E(BOND)=1657.624 E(ANGL)=1344.306 | | E(DIHE)=2295.052 E(IMPR)=344.207 E(VDW )=506.448 E(ELEC)=-17236.562 | | E(HARM)=0.000 E(CDIH)=14.508 E(NCS )=0.000 E(NOE )=27.381 | | 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)=56.901 E(kin)=36.851 temperature=2.561 | | Etotal =67.078 grad(E)=0.140 E(BOND)=20.862 E(ANGL)=23.056 | | E(DIHE)=5.607 E(IMPR)=14.060 E(VDW )=38.212 E(ELEC)=94.865 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=8.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6217.146 E(kin)=4712.767 temperature=327.543 | | Etotal =-10929.913 grad(E)=28.320 E(BOND)=1670.417 E(ANGL)=1367.717 | | E(DIHE)=2302.742 E(IMPR)=351.532 E(VDW )=498.951 E(ELEC)=-17161.969 | | E(HARM)=0.000 E(CDIH)=14.562 E(NCS )=0.000 E(NOE )=26.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.823 E(kin)=42.434 temperature=2.949 | | Etotal =151.356 grad(E)=0.287 E(BOND)=31.852 E(ANGL)=36.405 | | E(DIHE)=10.325 E(IMPR)=25.314 E(VDW )=32.210 E(ELEC)=107.228 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=6.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6627.746 E(kin)=4662.771 temperature=324.068 | | Etotal =-11290.516 grad(E)=28.060 E(BOND)=1621.873 E(ANGL)=1343.206 | | E(DIHE)=2305.905 E(IMPR)=317.378 E(VDW )=646.287 E(ELEC)=-17569.871 | | E(HARM)=0.000 E(CDIH)=16.150 E(NCS )=0.000 E(NOE )=28.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6522.655 E(kin)=4700.182 temperature=326.668 | | Etotal =-11222.837 grad(E)=27.922 E(BOND)=1648.813 E(ANGL)=1318.237 | | E(DIHE)=2300.844 E(IMPR)=326.155 E(VDW )=617.562 E(ELEC)=-17474.426 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=27.844 | | 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)=61.245 E(kin)=36.189 temperature=2.515 | | Etotal =72.724 grad(E)=0.323 E(BOND)=30.316 E(ANGL)=28.616 | | E(DIHE)=7.010 E(IMPR)=15.708 E(VDW )=37.220 E(ELEC)=80.182 | | E(HARM)=0.000 E(CDIH)=2.297 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 150 steps ----------------------------- | E(kin)+E(total)=-6318.982 E(kin)=4708.572 temperature=327.251 | | Etotal =-11027.554 grad(E)=28.187 E(BOND)=1663.216 E(ANGL)=1351.223 | | E(DIHE)=2302.109 E(IMPR)=343.073 E(VDW )=538.488 E(ELEC)=-17266.121 | | E(HARM)=0.000 E(CDIH)=13.753 E(NCS )=0.000 E(NOE )=26.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.358 E(kin)=40.892 temperature=2.842 | | Etotal =190.008 grad(E)=0.354 E(BOND)=32.961 E(ANGL)=41.238 | | E(DIHE)=9.394 E(IMPR)=25.545 E(VDW )=65.420 E(ELEC)=177.493 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=5.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6621.355 E(kin)=4671.576 temperature=324.680 | | Etotal =-11292.931 grad(E)=27.969 E(BOND)=1650.619 E(ANGL)=1355.060 | | E(DIHE)=2298.743 E(IMPR)=309.301 E(VDW )=591.233 E(ELEC)=-17554.614 | | E(HARM)=0.000 E(CDIH)=19.752 E(NCS )=0.000 E(NOE )=36.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6606.205 E(kin)=4675.750 temperature=324.970 | | Etotal =-11281.955 grad(E)=27.820 E(BOND)=1632.248 E(ANGL)=1315.255 | | E(DIHE)=2304.550 E(IMPR)=322.931 E(VDW )=618.418 E(ELEC)=-17517.355 | | E(HARM)=0.000 E(CDIH)=15.125 E(NCS )=0.000 E(NOE )=26.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.663 E(kin)=31.725 temperature=2.205 | | Etotal =34.117 grad(E)=0.234 E(BOND)=25.174 E(ANGL)=21.287 | | E(DIHE)=6.056 E(IMPR)=12.262 E(VDW )=16.761 E(ELEC)=27.071 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=4.848 | | 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)=-6390.788 E(kin)=4700.367 temperature=326.681 | | Etotal =-11091.154 grad(E)=28.095 E(BOND)=1655.474 E(ANGL)=1342.231 | | E(DIHE)=2302.719 E(IMPR)=338.038 E(VDW )=558.470 E(ELEC)=-17328.929 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=26.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.371 E(kin)=41.325 temperature=2.872 | | Etotal =198.754 grad(E)=0.364 E(BOND)=33.957 E(ANGL)=40.389 | | E(DIHE)=8.745 E(IMPR)=24.558 E(VDW )=66.918 E(ELEC)=188.801 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=5.540 | | 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] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.00076 0.01260 -0.02259 ang. mom. [amu A/ps] :-165668.79165 137888.09981 20226.61949 kin. ener. [Kcal/mol] : 0.19313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-6838.391 E(kin)=4317.254 temperature=300.054 | | Etotal =-11155.645 grad(E)=28.142 E(BOND)=1623.019 E(ANGL)=1400.158 | | E(DIHE)=2298.743 E(IMPR)=429.089 E(VDW )=591.233 E(ELEC)=-17554.614 | | E(HARM)=0.000 E(CDIH)=19.752 E(NCS )=0.000 E(NOE )=36.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7257.112 E(kin)=4318.009 temperature=300.106 | | Etotal =-11575.121 grad(E)=27.083 E(BOND)=1568.192 E(ANGL)=1286.973 | | E(DIHE)=2290.079 E(IMPR)=331.736 E(VDW )=654.104 E(ELEC)=-17747.190 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=26.340 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7120.451 E(kin)=4367.498 temperature=303.546 | | Etotal =-11487.948 grad(E)=27.127 E(BOND)=1572.682 E(ANGL)=1287.819 | | E(DIHE)=2298.621 E(IMPR)=335.131 E(VDW )=596.523 E(ELEC)=-17628.808 | | E(HARM)=0.000 E(CDIH)=15.568 E(NCS )=0.000 E(NOE )=34.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.648 E(kin)=43.863 temperature=3.049 | | Etotal =94.209 grad(E)=0.239 E(BOND)=23.859 E(ANGL)=32.454 | | E(DIHE)=4.154 E(IMPR)=24.996 E(VDW )=20.791 E(ELEC)=51.034 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7379.644 E(kin)=4335.139 temperature=301.297 | | Etotal =-11714.783 grad(E)=26.538 E(BOND)=1547.907 E(ANGL)=1261.880 | | E(DIHE)=2286.750 E(IMPR)=293.847 E(VDW )=593.546 E(ELEC)=-17730.736 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=23.040 | | 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)=-7331.687 E(kin)=4331.114 temperature=301.017 | | Etotal =-11662.801 grad(E)=26.809 E(BOND)=1554.068 E(ANGL)=1260.183 | | E(DIHE)=2297.517 E(IMPR)=303.999 E(VDW )=633.194 E(ELEC)=-17749.919 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=25.651 | | 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)=32.451 E(kin)=27.955 temperature=1.943 | | Etotal =36.399 grad(E)=0.170 E(BOND)=22.841 E(ANGL)=20.989 | | E(DIHE)=6.355 E(IMPR)=14.804 E(VDW )=16.356 E(ELEC)=18.190 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=2.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7226.069 E(kin)=4349.306 temperature=302.282 | | Etotal =-11575.375 grad(E)=26.968 E(BOND)=1563.375 E(ANGL)=1274.001 | | E(DIHE)=2298.069 E(IMPR)=319.565 E(VDW )=614.859 E(ELEC)=-17689.364 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=30.083 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.575 E(kin)=41.032 temperature=2.852 | | Etotal =112.887 grad(E)=0.262 E(BOND)=25.142 E(ANGL)=30.624 | | E(DIHE)=5.397 E(IMPR)=25.774 E(VDW )=26.193 E(ELEC)=71.656 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7412.501 E(kin)=4354.798 temperature=302.663 | | Etotal =-11767.299 grad(E)=26.529 E(BOND)=1541.476 E(ANGL)=1217.581 | | E(DIHE)=2278.359 E(IMPR)=319.804 E(VDW )=603.875 E(ELEC)=-17770.450 | | E(HARM)=0.000 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7403.227 E(kin)=4321.082 temperature=300.320 | | Etotal =-11724.309 grad(E)=26.717 E(BOND)=1542.479 E(ANGL)=1242.651 | | E(DIHE)=2287.575 E(IMPR)=302.600 E(VDW )=592.099 E(ELEC)=-17729.574 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=27.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.172 E(kin)=26.316 temperature=1.829 | | Etotal =28.134 grad(E)=0.139 E(BOND)=27.107 E(ANGL)=21.989 | | E(DIHE)=5.963 E(IMPR)=14.654 E(VDW )=16.375 E(ELEC)=20.016 | | E(HARM)=0.000 E(CDIH)=1.821 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 150 steps ----------------------------- | E(kin)+E(total)=-7285.121 E(kin)=4339.898 temperature=301.628 | | Etotal =-11625.020 grad(E)=26.884 E(BOND)=1556.410 E(ANGL)=1263.551 | | E(DIHE)=2294.571 E(IMPR)=313.910 E(VDW )=607.272 E(ELEC)=-17702.767 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=29.262 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.938 E(kin)=39.119 temperature=2.719 | | Etotal =116.999 grad(E)=0.257 E(BOND)=27.629 E(ANGL)=31.699 | | E(DIHE)=7.466 E(IMPR)=24.050 E(VDW )=25.727 E(ELEC)=62.577 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=5.676 | | 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 605830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7440.596 E(kin)=4325.390 temperature=300.619 | | Etotal =-11765.985 grad(E)=26.783 E(BOND)=1528.533 E(ANGL)=1267.318 | | E(DIHE)=2287.676 E(IMPR)=297.252 E(VDW )=645.985 E(ELEC)=-17843.296 | | E(HARM)=0.000 E(CDIH)=13.320 E(NCS )=0.000 E(NOE )=37.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7410.881 E(kin)=4319.757 temperature=300.228 | | Etotal =-11730.638 grad(E)=26.741 E(BOND)=1550.679 E(ANGL)=1249.428 | | E(DIHE)=2286.153 E(IMPR)=304.431 E(VDW )=645.617 E(ELEC)=-17807.880 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=28.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.374 E(kin)=17.154 temperature=1.192 | | Etotal =25.166 grad(E)=0.114 E(BOND)=18.527 E(ANGL)=19.104 | | E(DIHE)=5.870 E(IMPR)=7.280 E(VDW )=35.521 E(ELEC)=63.099 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=4.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7316.561 E(kin)=4334.863 temperature=301.278 | | Etotal =-11651.424 grad(E)=26.848 E(BOND)=1554.977 E(ANGL)=1260.020 | | E(DIHE)=2292.467 E(IMPR)=311.540 E(VDW )=616.858 E(ELEC)=-17729.045 | | E(HARM)=0.000 E(CDIH)=12.610 E(NCS )=0.000 E(NOE )=29.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.904 E(kin)=36.019 temperature=2.503 | | Etotal =111.877 grad(E)=0.238 E(BOND)=25.778 E(ANGL)=29.703 | | E(DIHE)=7.982 E(IMPR)=21.538 E(VDW )=32.978 E(ELEC)=77.485 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=5.342 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.00752 0.05867 0.04734 ang. mom. [amu A/ps] : 65260.26753 26765.16254 -96886.23640 kin. ener. [Kcal/mol] : 1.65549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-7712.446 E(kin)=3943.012 temperature=274.044 | | Etotal =-11655.459 grad(E)=27.110 E(BOND)=1503.341 E(ANGL)=1310.718 | | E(DIHE)=2287.676 E(IMPR)=389.571 E(VDW )=645.985 E(ELEC)=-17843.296 | | E(HARM)=0.000 E(CDIH)=13.320 E(NCS )=0.000 E(NOE )=37.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8107.183 E(kin)=3964.036 temperature=275.505 | | Etotal =-12071.218 grad(E)=26.081 E(BOND)=1500.450 E(ANGL)=1185.487 | | E(DIHE)=2298.569 E(IMPR)=294.823 E(VDW )=589.289 E(ELEC)=-17983.855 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=33.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7965.755 E(kin)=4005.510 temperature=278.387 | | Etotal =-11971.265 grad(E)=26.181 E(BOND)=1505.286 E(ANGL)=1195.845 | | E(DIHE)=2302.810 E(IMPR)=306.105 E(VDW )=598.069 E(ELEC)=-17918.688 | | E(HARM)=0.000 E(CDIH)=11.279 E(NCS )=0.000 E(NOE )=28.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.080 E(kin)=41.832 temperature=2.907 | | Etotal =107.796 grad(E)=0.373 E(BOND)=24.578 E(ANGL)=29.754 | | E(DIHE)=5.180 E(IMPR)=23.320 E(VDW )=22.707 E(ELEC)=36.711 | | E(HARM)=0.000 E(CDIH)=2.093 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 608893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8291.246 E(kin)=3964.017 temperature=275.504 | | Etotal =-12255.263 grad(E)=25.771 E(BOND)=1489.998 E(ANGL)=1167.555 | | E(DIHE)=2295.217 E(IMPR)=278.024 E(VDW )=665.379 E(ELEC)=-18184.290 | | E(HARM)=0.000 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=24.778 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8189.483 E(kin)=3978.812 temperature=276.532 | | Etotal =-12168.295 grad(E)=25.850 E(BOND)=1488.122 E(ANGL)=1151.850 | | E(DIHE)=2303.787 E(IMPR)=290.723 E(VDW )=683.876 E(ELEC)=-18128.095 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=31.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.924 E(kin)=23.675 temperature=1.645 | | Etotal =69.106 grad(E)=0.209 E(BOND)=27.316 E(ANGL)=23.626 | | E(DIHE)=5.392 E(IMPR)=12.812 E(VDW )=30.499 E(ELEC)=59.834 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=4.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8077.619 E(kin)=3992.161 temperature=277.460 | | Etotal =-12069.780 grad(E)=26.016 E(BOND)=1496.704 E(ANGL)=1173.847 | | E(DIHE)=2303.298 E(IMPR)=298.414 E(VDW )=640.972 E(ELEC)=-18023.392 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=29.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.596 E(kin)=36.516 temperature=2.538 | | Etotal =133.802 grad(E)=0.345 E(BOND)=27.364 E(ANGL)=34.722 | | E(DIHE)=5.310 E(IMPR)=20.326 E(VDW )=50.632 E(ELEC)=115.874 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=4.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8368.387 E(kin)=3969.414 temperature=275.879 | | Etotal =-12337.802 grad(E)=25.399 E(BOND)=1485.130 E(ANGL)=1160.620 | | E(DIHE)=2294.295 E(IMPR)=291.534 E(VDW )=830.243 E(ELEC)=-18441.038 | | E(HARM)=0.000 E(CDIH)=13.874 E(NCS )=0.000 E(NOE )=27.539 | | 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)=-8320.970 E(kin)=3966.085 temperature=275.647 | | Etotal =-12287.055 grad(E)=25.645 E(BOND)=1478.367 E(ANGL)=1150.345 | | E(DIHE)=2298.713 E(IMPR)=287.604 E(VDW )=732.459 E(ELEC)=-18277.258 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=29.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.294 E(kin)=27.477 temperature=1.910 | | Etotal =39.867 grad(E)=0.185 E(BOND)=26.411 E(ANGL)=17.231 | | E(DIHE)=6.798 E(IMPR)=10.041 E(VDW )=43.537 E(ELEC)=71.427 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=1.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8158.736 E(kin)=3983.469 temperature=276.856 | | Etotal =-12142.205 grad(E)=25.892 E(BOND)=1490.592 E(ANGL)=1166.013 | | E(DIHE)=2301.770 E(IMPR)=294.811 E(VDW )=671.468 E(ELEC)=-18108.014 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=29.498 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.363 E(kin)=35.940 temperature=2.498 | | Etotal =151.512 grad(E)=0.348 E(BOND)=28.398 E(ANGL)=32.023 | | E(DIHE)=6.235 E(IMPR)=18.303 E(VDW )=64.814 E(ELEC)=158.030 | | E(HARM)=0.000 E(CDIH)=2.308 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 | ------------------------------------------------------------------------------- NBONDS: found 613099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8398.230 E(kin)=3967.932 temperature=275.776 | | Etotal =-12366.162 grad(E)=25.724 E(BOND)=1520.899 E(ANGL)=1164.176 | | E(DIHE)=2317.961 E(IMPR)=262.376 E(VDW )=877.950 E(ELEC)=-18553.511 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=29.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8390.148 E(kin)=3961.019 temperature=275.295 | | Etotal =-12351.167 grad(E)=25.567 E(BOND)=1476.769 E(ANGL)=1151.125 | | E(DIHE)=2306.577 E(IMPR)=288.407 E(VDW )=872.543 E(ELEC)=-18493.417 | | E(HARM)=0.000 E(CDIH)=16.476 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)=19.470 E(kin)=32.506 temperature=2.259 | | Etotal =34.246 grad(E)=0.151 E(BOND)=26.814 E(ANGL)=21.104 | | E(DIHE)=9.441 E(IMPR)=13.012 E(VDW )=21.222 E(ELEC)=28.489 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=2.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8216.589 E(kin)=3977.857 temperature=276.466 | | Etotal =-12194.446 grad(E)=25.811 E(BOND)=1487.136 E(ANGL)=1162.291 | | E(DIHE)=2302.972 E(IMPR)=293.210 E(VDW )=721.737 E(ELEC)=-18204.365 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=29.712 | | 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 200 steps ----------------------- | E(kin)+E(total)=177.187 E(kin)=36.434 temperature=2.532 | | Etotal =160.304 grad(E)=0.341 E(BOND)=28.642 E(ANGL)=30.364 | | E(DIHE)=7.468 E(IMPR)=17.357 E(VDW )=104.135 E(ELEC)=216.295 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=3.543 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.00577 0.00210 0.00976 ang. mom. [amu A/ps] : -93425.53605 -64489.79775 -6535.43338 kin. ener. [Kcal/mol] : 0.03836 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-8687.298 E(kin)=3584.218 temperature=249.107 | | Etotal =-12271.516 grad(E)=26.207 E(BOND)=1498.343 E(ANGL)=1205.871 | | E(DIHE)=2317.961 E(IMPR)=337.884 E(VDW )=877.950 E(ELEC)=-18553.511 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=29.562 | | 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 615430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9104.554 E(kin)=3628.429 temperature=252.180 | | Etotal =-12732.983 grad(E)=24.676 E(BOND)=1409.125 E(ANGL)=1058.892 | | E(DIHE)=2282.465 E(IMPR)=270.583 E(VDW )=853.409 E(ELEC)=-18647.424 | | E(HARM)=0.000 E(CDIH)=16.409 E(NCS )=0.000 E(NOE )=23.557 | | 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)=-8946.020 E(kin)=3648.164 temperature=253.552 | | Etotal =-12594.184 grad(E)=25.212 E(BOND)=1425.785 E(ANGL)=1086.709 | | E(DIHE)=2310.445 E(IMPR)=291.909 E(VDW )=832.173 E(ELEC)=-18583.777 | | E(HARM)=0.000 E(CDIH)=16.536 E(NCS )=0.000 E(NOE )=26.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.418 E(kin)=41.879 temperature=2.911 | | Etotal =113.686 grad(E)=0.312 E(BOND)=34.393 E(ANGL)=45.107 | | E(DIHE)=11.143 E(IMPR)=13.462 E(VDW )=24.418 E(ELEC)=42.797 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=3.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9161.386 E(kin)=3656.447 temperature=254.127 | | Etotal =-12817.834 grad(E)=24.587 E(BOND)=1376.592 E(ANGL)=1067.813 | | E(DIHE)=2309.986 E(IMPR)=257.011 E(VDW )=837.347 E(ELEC)=-18703.029 | | E(HARM)=0.000 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=24.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9136.875 E(kin)=3604.871 temperature=250.543 | | Etotal =-12741.745 grad(E)=24.900 E(BOND)=1403.024 E(ANGL)=1058.484 | | E(DIHE)=2298.386 E(IMPR)=272.346 E(VDW )=827.572 E(ELEC)=-18646.060 | | E(HARM)=0.000 E(CDIH)=15.210 E(NCS )=0.000 E(NOE )=29.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.150 E(kin)=25.652 temperature=1.783 | | Etotal =31.046 grad(E)=0.177 E(BOND)=35.199 E(ANGL)=19.925 | | E(DIHE)=7.296 E(IMPR)=8.038 E(VDW )=12.842 E(ELEC)=34.369 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9041.447 E(kin)=3626.517 temperature=252.047 | | Etotal =-12667.965 grad(E)=25.056 E(BOND)=1414.404 E(ANGL)=1072.597 | | E(DIHE)=2304.415 E(IMPR)=282.127 E(VDW )=829.872 E(ELEC)=-18614.919 | | E(HARM)=0.000 E(CDIH)=15.873 E(NCS )=0.000 E(NOE )=27.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.395 E(kin)=40.921 temperature=2.844 | | Etotal =111.300 grad(E)=0.298 E(BOND)=36.612 E(ANGL)=37.616 | | E(DIHE)=11.182 E(IMPR)=14.785 E(VDW )=19.644 E(ELEC)=49.762 | | E(HARM)=0.000 E(CDIH)=2.418 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 | ------------------------------------------------------------------------------- NBONDS: found 618692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9286.485 E(kin)=3585.796 temperature=249.217 | | Etotal =-12872.281 grad(E)=24.736 E(BOND)=1403.553 E(ANGL)=1054.722 | | E(DIHE)=2292.412 E(IMPR)=251.206 E(VDW )=860.872 E(ELEC)=-18774.608 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=24.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9233.242 E(kin)=3611.521 temperature=251.005 | | Etotal =-12844.763 grad(E)=24.727 E(BOND)=1394.511 E(ANGL)=1053.817 | | E(DIHE)=2296.336 E(IMPR)=259.412 E(VDW )=849.992 E(ELEC)=-18736.456 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=25.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.407 E(kin)=26.448 temperature=1.838 | | Etotal =41.461 grad(E)=0.156 E(BOND)=26.608 E(ANGL)=18.703 | | E(DIHE)=6.091 E(IMPR)=11.294 E(VDW )=10.139 E(ELEC)=31.158 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=2.278 | | 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)=-9105.379 E(kin)=3621.519 temperature=251.700 | | Etotal =-12726.898 grad(E)=24.946 E(BOND)=1407.773 E(ANGL)=1066.337 | | E(DIHE)=2301.722 E(IMPR)=274.555 E(VDW )=836.579 E(ELEC)=-18655.431 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=26.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.105 E(kin)=37.410 temperature=2.600 | | Etotal =125.609 grad(E)=0.302 E(BOND)=34.893 E(ANGL)=33.739 | | E(DIHE)=10.499 E(IMPR)=17.404 E(VDW )=19.531 E(ELEC)=72.505 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=3.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9343.256 E(kin)=3604.396 temperature=250.510 | | Etotal =-12947.651 grad(E)=24.334 E(BOND)=1384.931 E(ANGL)=1026.063 | | E(DIHE)=2285.829 E(IMPR)=255.810 E(VDW )=925.471 E(ELEC)=-18864.760 | | E(HARM)=0.000 E(CDIH)=11.765 E(NCS )=0.000 E(NOE )=27.239 | | 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)=-9290.432 E(kin)=3603.487 temperature=250.446 | | Etotal =-12893.919 grad(E)=24.677 E(BOND)=1397.949 E(ANGL)=1041.325 | | E(DIHE)=2289.576 E(IMPR)=262.960 E(VDW )=916.666 E(ELEC)=-18839.233 | | E(HARM)=0.000 E(CDIH)=12.292 E(NCS )=0.000 E(NOE )=24.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.976 E(kin)=23.151 temperature=1.609 | | Etotal =40.093 grad(E)=0.145 E(BOND)=27.857 E(ANGL)=17.766 | | E(DIHE)=2.621 E(IMPR)=9.318 E(VDW )=20.365 E(ELEC)=51.261 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9151.642 E(kin)=3617.011 temperature=251.386 | | Etotal =-12768.653 grad(E)=24.879 E(BOND)=1405.317 E(ANGL)=1060.084 | | E(DIHE)=2298.686 E(IMPR)=271.657 E(VDW )=856.601 E(ELEC)=-18701.382 | | E(HARM)=0.000 E(CDIH)=14.044 E(NCS )=0.000 E(NOE )=26.341 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.340 E(kin)=35.279 temperature=2.452 | | Etotal =132.158 grad(E)=0.296 E(BOND)=33.545 E(ANGL)=32.403 | | E(DIHE)=10.586 E(IMPR)=16.556 E(VDW )=39.905 E(ELEC)=104.566 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.00378 -0.00842 0.00456 ang. mom. [amu A/ps] : 142664.02584 51893.26470-206621.20250 kin. ener. [Kcal/mol] : 0.03056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-9605.394 E(kin)=3254.407 temperature=226.185 | | Etotal =-12859.802 grad(E)=24.983 E(BOND)=1362.727 E(ANGL)=1062.424 | | E(DIHE)=2285.829 E(IMPR)=329.503 E(VDW )=925.471 E(ELEC)=-18864.760 | | E(HARM)=0.000 E(CDIH)=11.765 E(NCS )=0.000 E(NOE )=27.239 | | 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 622777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9934.807 E(kin)=3260.074 temperature=226.579 | | Etotal =-13194.882 grad(E)=23.517 E(BOND)=1299.242 E(ANGL)=940.110 | | E(DIHE)=2288.436 E(IMPR)=241.128 E(VDW )=967.390 E(ELEC)=-18966.902 | | E(HARM)=0.000 E(CDIH)=11.865 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9829.673 E(kin)=3276.598 temperature=227.727 | | Etotal =-13106.270 grad(E)=24.209 E(BOND)=1333.641 E(ANGL)=994.065 | | E(DIHE)=2292.000 E(IMPR)=267.015 E(VDW )=888.336 E(ELEC)=-18921.515 | | E(HARM)=0.000 E(CDIH)=13.522 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.703 E(kin)=35.091 temperature=2.439 | | Etotal =81.693 grad(E)=0.306 E(BOND)=19.088 E(ANGL)=29.254 | | E(DIHE)=6.200 E(IMPR)=18.879 E(VDW )=40.836 E(ELEC)=51.589 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=1.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10048.979 E(kin)=3230.587 temperature=224.529 | | Etotal =-13279.567 grad(E)=23.651 E(BOND)=1291.393 E(ANGL)=952.831 | | E(DIHE)=2274.605 E(IMPR)=254.712 E(VDW )=990.894 E(ELEC)=-19083.618 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=27.628 | | 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)=-9990.684 E(kin)=3251.383 temperature=225.975 | | Etotal =-13242.067 grad(E)=23.895 E(BOND)=1316.402 E(ANGL)=977.244 | | E(DIHE)=2280.441 E(IMPR)=246.564 E(VDW )=952.605 E(ELEC)=-19053.021 | | E(HARM)=0.000 E(CDIH)=12.505 E(NCS )=0.000 E(NOE )=25.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.748 E(kin)=23.896 temperature=1.661 | | Etotal =41.993 grad(E)=0.183 E(BOND)=19.425 E(ANGL)=18.274 | | E(DIHE)=3.761 E(IMPR)=8.014 E(VDW )=20.083 E(ELEC)=42.146 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=2.313 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9910.178 E(kin)=3263.990 temperature=226.851 | | Etotal =-13174.169 grad(E)=24.052 E(BOND)=1325.021 E(ANGL)=985.655 | | E(DIHE)=2286.221 E(IMPR)=256.789 E(VDW )=920.471 E(ELEC)=-18987.268 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=25.929 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.120 E(kin)=32.560 temperature=2.263 | | Etotal =93.962 grad(E)=0.297 E(BOND)=21.098 E(ANGL)=25.799 | | E(DIHE)=7.726 E(IMPR)=17.745 E(VDW )=45.476 E(ELEC)=80.884 | | E(HARM)=0.000 E(CDIH)=3.021 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 | ------------------------------------------------------------------------------- NBONDS: found 622910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10079.009 E(kin)=3229.958 temperature=224.486 | | Etotal =-13308.967 grad(E)=23.679 E(BOND)=1301.978 E(ANGL)=967.433 | | E(DIHE)=2292.064 E(IMPR)=249.821 E(VDW )=882.877 E(ELEC)=-19046.733 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=31.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10057.382 E(kin)=3241.057 temperature=225.257 | | Etotal =-13298.439 grad(E)=23.732 E(BOND)=1312.101 E(ANGL)=966.903 | | E(DIHE)=2281.987 E(IMPR)=244.263 E(VDW )=918.518 E(ELEC)=-19066.545 | | E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=31.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.818 E(kin)=24.326 temperature=1.691 | | Etotal =30.601 grad(E)=0.203 E(BOND)=22.026 E(ANGL)=16.041 | | E(DIHE)=6.712 E(IMPR)=6.847 E(VDW )=36.516 E(ELEC)=35.546 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=5.241 | | 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)=-9959.246 E(kin)=3256.346 temperature=226.320 | | Etotal =-13215.592 grad(E)=23.945 E(BOND)=1320.714 E(ANGL)=979.404 | | E(DIHE)=2284.810 E(IMPR)=252.614 E(VDW )=919.820 E(ELEC)=-19013.694 | | E(HARM)=0.000 E(CDIH)=13.097 E(NCS )=0.000 E(NOE )=27.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.500 E(kin)=31.951 temperature=2.221 | | Etotal =98.131 grad(E)=0.309 E(BOND)=22.261 E(ANGL)=24.650 | | E(DIHE)=7.668 E(IMPR)=16.138 E(VDW )=42.709 E(ELEC)=78.609 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10077.496 E(kin)=3236.835 temperature=224.964 | | Etotal =-13314.332 grad(E)=23.585 E(BOND)=1295.611 E(ANGL)=986.806 | | E(DIHE)=2303.589 E(IMPR)=234.504 E(VDW )=912.107 E(ELEC)=-19085.062 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=23.026 | | 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)=-10075.217 E(kin)=3237.338 temperature=224.999 | | Etotal =-13312.555 grad(E)=23.696 E(BOND)=1316.448 E(ANGL)=964.291 | | E(DIHE)=2294.281 E(IMPR)=244.442 E(VDW )=890.630 E(ELEC)=-19065.407 | | E(HARM)=0.000 E(CDIH)=13.232 E(NCS )=0.000 E(NOE )=29.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.808 E(kin)=19.993 temperature=1.390 | | Etotal =21.935 grad(E)=0.183 E(BOND)=17.552 E(ANGL)=22.271 | | E(DIHE)=5.583 E(IMPR)=4.843 E(VDW )=17.980 E(ELEC)=26.435 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9988.239 E(kin)=3251.594 temperature=225.989 | | Etotal =-13239.833 grad(E)=23.883 E(BOND)=1319.648 E(ANGL)=975.626 | | E(DIHE)=2287.178 E(IMPR)=250.571 E(VDW )=912.522 E(ELEC)=-19026.622 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=28.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.080 E(kin)=30.551 temperature=2.123 | | Etotal =95.422 grad(E)=0.302 E(BOND)=21.262 E(ANGL)=24.951 | | E(DIHE)=8.289 E(IMPR)=14.619 E(VDW )=40.108 E(ELEC)=72.874 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=3.964 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.01181 -0.01149 0.00217 ang. mom. [amu A/ps] :-140240.50936 21674.41434 -75984.57155 kin. ener. [Kcal/mol] : 0.07969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-10423.835 E(kin)=2860.287 temperature=198.793 | | Etotal =-13284.122 grad(E)=23.709 E(BOND)=1275.384 E(ANGL)=1021.213 | | E(DIHE)=2303.589 E(IMPR)=250.535 E(VDW )=912.107 E(ELEC)=-19085.062 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=23.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10814.785 E(kin)=2910.109 temperature=202.256 | | Etotal =-13724.894 grad(E)=22.330 E(BOND)=1188.343 E(ANGL)=878.877 | | E(DIHE)=2288.136 E(IMPR)=249.198 E(VDW )=924.415 E(ELEC)=-19289.578 | | E(HARM)=0.000 E(CDIH)=10.774 E(NCS )=0.000 E(NOE )=24.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10654.896 E(kin)=2926.080 temperature=203.366 | | Etotal =-13580.976 grad(E)=22.742 E(BOND)=1241.016 E(ANGL)=901.751 | | E(DIHE)=2296.109 E(IMPR)=233.769 E(VDW )=883.405 E(ELEC)=-19178.047 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=27.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.494 E(kin)=30.269 temperature=2.104 | | Etotal =104.247 grad(E)=0.337 E(BOND)=40.073 E(ANGL)=33.793 | | E(DIHE)=4.784 E(IMPR)=9.653 E(VDW )=25.126 E(ELEC)=80.692 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=3.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10921.706 E(kin)=2894.410 temperature=201.165 | | Etotal =-13816.116 grad(E)=22.058 E(BOND)=1204.114 E(ANGL)=842.292 | | E(DIHE)=2288.158 E(IMPR)=234.309 E(VDW )=1018.449 E(ELEC)=-19440.379 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=27.692 | | 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)=-10881.145 E(kin)=2890.333 temperature=200.881 | | Etotal =-13771.478 grad(E)=22.310 E(BOND)=1217.504 E(ANGL)=876.603 | | E(DIHE)=2284.283 E(IMPR)=232.669 E(VDW )=967.540 E(ELEC)=-19392.238 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=28.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.325 E(kin)=18.762 temperature=1.304 | | Etotal =29.432 grad(E)=0.200 E(BOND)=38.089 E(ANGL)=20.190 | | E(DIHE)=5.190 E(IMPR)=11.359 E(VDW )=41.864 E(ELEC)=66.101 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=3.859 | | 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)=-10768.021 E(kin)=2908.206 temperature=202.124 | | Etotal =-13676.227 grad(E)=22.526 E(BOND)=1229.260 E(ANGL)=889.177 | | E(DIHE)=2290.196 E(IMPR)=233.219 E(VDW )=925.473 E(ELEC)=-19285.143 | | E(HARM)=0.000 E(CDIH)=13.527 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 100 steps ----------------------- | E(kin)+E(total)=141.777 E(kin)=30.880 temperature=2.146 | | Etotal =122.227 grad(E)=0.351 E(BOND)=40.823 E(ANGL)=30.544 | | E(DIHE)=7.738 E(IMPR)=10.555 E(VDW )=54.421 E(ELEC)=130.037 | | E(HARM)=0.000 E(CDIH)=1.943 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 | ------------------------------------------------------------------------------- NBONDS: found 624516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10934.486 E(kin)=2889.309 temperature=200.810 | | Etotal =-13823.795 grad(E)=21.808 E(BOND)=1180.915 E(ANGL)=820.992 | | E(DIHE)=2290.549 E(IMPR)=232.370 E(VDW )=983.684 E(ELEC)=-19369.841 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=23.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10939.182 E(kin)=2878.650 temperature=200.069 | | Etotal =-13817.832 grad(E)=22.148 E(BOND)=1209.944 E(ANGL)=859.217 | | E(DIHE)=2286.017 E(IMPR)=231.682 E(VDW )=962.711 E(ELEC)=-19405.304 | | E(HARM)=0.000 E(CDIH)=11.647 E(NCS )=0.000 E(NOE )=26.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.277 E(kin)=26.940 temperature=1.872 | | Etotal =31.328 grad(E)=0.261 E(BOND)=34.331 E(ANGL)=21.452 | | E(DIHE)=3.323 E(IMPR)=6.425 E(VDW )=31.048 E(ELEC)=66.360 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=1.981 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10825.075 E(kin)=2898.354 temperature=201.439 | | Etotal =-13723.429 grad(E)=22.400 E(BOND)=1222.821 E(ANGL)=879.190 | | E(DIHE)=2288.803 E(IMPR)=232.707 E(VDW )=937.885 E(ELEC)=-19325.196 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=27.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.544 E(kin)=32.738 temperature=2.275 | | Etotal =121.420 grad(E)=0.370 E(BOND)=39.835 E(ANGL)=31.222 | | E(DIHE)=6.890 E(IMPR)=9.410 E(VDW )=51.028 E(ELEC)=126.292 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=3.367 | | 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 626692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10930.835 E(kin)=2876.955 temperature=199.952 | | Etotal =-13807.790 grad(E)=22.067 E(BOND)=1194.257 E(ANGL)=886.605 | | E(DIHE)=2284.788 E(IMPR)=236.399 E(VDW )=1004.357 E(ELEC)=-19449.795 | | E(HARM)=0.000 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=24.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10940.063 E(kin)=2877.407 temperature=199.983 | | Etotal =-13817.470 grad(E)=22.133 E(BOND)=1211.498 E(ANGL)=874.263 | | E(DIHE)=2293.181 E(IMPR)=237.311 E(VDW )=986.103 E(ELEC)=-19457.664 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=24.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.600 E(kin)=25.417 temperature=1.767 | | Etotal =27.757 grad(E)=0.361 E(BOND)=39.684 E(ANGL)=20.520 | | E(DIHE)=4.168 E(IMPR)=11.758 E(VDW )=29.019 E(ELEC)=54.479 | | E(HARM)=0.000 E(CDIH)=1.944 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10853.822 E(kin)=2893.117 temperature=201.075 | | Etotal =-13746.939 grad(E)=22.333 E(BOND)=1219.991 E(ANGL)=877.958 | | E(DIHE)=2289.897 E(IMPR)=233.858 E(VDW )=949.940 E(ELEC)=-19358.313 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=26.828 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.377 E(kin)=32.367 temperature=2.250 | | Etotal =113.613 grad(E)=0.385 E(BOND)=40.098 E(ANGL)=28.999 | | E(DIHE)=6.599 E(IMPR)=10.245 E(VDW )=50.984 E(ELEC)=126.469 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=3.367 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.03771 0.00333 -0.02169 ang. mom. [amu A/ps] :-176116.66111 83744.59720 63494.73396 kin. ener. [Kcal/mol] : 0.54898 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-11331.957 E(kin)=2455.401 temperature=170.653 | | Etotal =-13787.358 grad(E)=22.128 E(BOND)=1175.064 E(ANGL)=920.339 | | E(DIHE)=2284.788 E(IMPR)=242.290 E(VDW )=1004.357 E(ELEC)=-19449.795 | | E(HARM)=0.000 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=24.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11638.305 E(kin)=2574.157 temperature=178.907 | | Etotal =-14212.462 grad(E)=21.085 E(BOND)=1121.389 E(ANGL)=771.895 | | E(DIHE)=2276.088 E(IMPR)=218.840 E(VDW )=987.213 E(ELEC)=-19628.553 | | E(HARM)=0.000 E(CDIH)=12.990 E(NCS )=0.000 E(NOE )=27.676 | | 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)=-11504.398 E(kin)=2557.955 temperature=177.781 | | Etotal =-14062.354 grad(E)=21.369 E(BOND)=1171.396 E(ANGL)=812.962 | | E(DIHE)=2287.775 E(IMPR)=220.720 E(VDW )=949.722 E(ELEC)=-19543.108 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=26.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.927 E(kin)=25.779 temperature=1.792 | | Etotal =93.705 grad(E)=0.263 E(BOND)=34.374 E(ANGL)=25.702 | | E(DIHE)=5.622 E(IMPR)=8.549 E(VDW )=26.319 E(ELEC)=50.518 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=1.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11769.126 E(kin)=2529.574 temperature=175.808 | | Etotal =-14298.700 grad(E)=20.635 E(BOND)=1136.010 E(ANGL)=763.710 | | E(DIHE)=2281.250 E(IMPR)=209.587 E(VDW )=1086.234 E(ELEC)=-19808.942 | | E(HARM)=0.000 E(CDIH)=10.240 E(NCS )=0.000 E(NOE )=23.211 | | 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)=-11720.239 E(kin)=2532.001 temperature=175.977 | | Etotal =-14252.240 grad(E)=20.956 E(BOND)=1151.059 E(ANGL)=773.261 | | E(DIHE)=2281.404 E(IMPR)=215.767 E(VDW )=988.097 E(ELEC)=-19699.408 | | E(HARM)=0.000 E(CDIH)=10.669 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 50 steps ----------------------- | E(kin)+E(total)=36.524 E(kin)=16.437 temperature=1.142 | | Etotal =34.966 grad(E)=0.204 E(BOND)=25.088 E(ANGL)=11.704 | | E(DIHE)=4.296 E(IMPR)=8.101 E(VDW )=53.537 E(ELEC)=72.499 | | E(HARM)=0.000 E(CDIH)=3.173 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11612.318 E(kin)=2544.978 temperature=176.879 | | Etotal =-14157.297 grad(E)=21.163 E(BOND)=1161.227 E(ANGL)=793.111 | | E(DIHE)=2284.590 E(IMPR)=218.244 E(VDW )=968.909 E(ELEC)=-19621.258 | | E(HARM)=0.000 E(CDIH)=11.393 E(NCS )=0.000 E(NOE )=26.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.554 E(kin)=25.214 temperature=1.752 | | Etotal =118.389 grad(E)=0.313 E(BOND)=31.763 E(ANGL)=28.157 | | E(DIHE)=5.932 E(IMPR)=8.689 E(VDW )=46.343 E(ELEC)=100.058 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=2.621 | | 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 628683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11786.123 E(kin)=2519.810 temperature=175.130 | | Etotal =-14305.932 grad(E)=20.994 E(BOND)=1109.781 E(ANGL)=762.113 | | E(DIHE)=2290.814 E(IMPR)=213.057 E(VDW )=1046.373 E(ELEC)=-19764.737 | | E(HARM)=0.000 E(CDIH)=13.020 E(NCS )=0.000 E(NOE )=23.647 | | 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)=-11780.045 E(kin)=2520.638 temperature=175.187 | | Etotal =-14300.683 grad(E)=20.850 E(BOND)=1146.129 E(ANGL)=771.434 | | E(DIHE)=2278.787 E(IMPR)=212.598 E(VDW )=1074.246 E(ELEC)=-19824.370 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=27.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.766 E(kin)=16.500 temperature=1.147 | | Etotal =17.846 grad(E)=0.174 E(BOND)=24.947 E(ANGL)=11.585 | | E(DIHE)=5.086 E(IMPR)=6.580 E(VDW )=19.148 E(ELEC)=26.228 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11668.227 E(kin)=2536.865 temperature=176.315 | | Etotal =-14205.092 grad(E)=21.059 E(BOND)=1156.195 E(ANGL)=785.886 | | E(DIHE)=2282.656 E(IMPR)=216.362 E(VDW )=1004.022 E(ELEC)=-19688.962 | | E(HARM)=0.000 E(CDIH)=11.825 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.496 E(kin)=25.422 temperature=1.767 | | Etotal =118.401 grad(E)=0.312 E(BOND)=30.508 E(ANGL)=26.033 | | E(DIHE)=6.290 E(IMPR)=8.476 E(VDW )=63.401 E(ELEC)=126.773 | | E(HARM)=0.000 E(CDIH)=2.554 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 | ------------------------------------------------------------------------------- NBONDS: found 630681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11839.901 E(kin)=2505.712 temperature=174.150 | | Etotal =-14345.614 grad(E)=20.798 E(BOND)=1123.894 E(ANGL)=805.900 | | E(DIHE)=2275.868 E(IMPR)=200.252 E(VDW )=1072.091 E(ELEC)=-19865.028 | | E(HARM)=0.000 E(CDIH)=15.588 E(NCS )=0.000 E(NOE )=25.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11814.507 E(kin)=2524.137 temperature=175.430 | | Etotal =-14338.645 grad(E)=20.768 E(BOND)=1144.163 E(ANGL)=768.192 | | E(DIHE)=2285.491 E(IMPR)=209.861 E(VDW )=1080.124 E(ELEC)=-19868.774 | | E(HARM)=0.000 E(CDIH)=16.951 E(NCS )=0.000 E(NOE )=25.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.163 E(kin)=12.987 temperature=0.903 | | Etotal =22.605 grad(E)=0.181 E(BOND)=25.726 E(ANGL)=13.711 | | E(DIHE)=7.157 E(IMPR)=5.327 E(VDW )=29.721 E(ELEC)=49.619 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=4.240 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11704.797 E(kin)=2533.683 temperature=176.094 | | Etotal =-14238.480 grad(E)=20.986 E(BOND)=1153.187 E(ANGL)=781.462 | | E(DIHE)=2283.365 E(IMPR)=214.736 E(VDW )=1023.047 E(ELEC)=-19733.915 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=26.531 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.173 E(kin)=23.606 temperature=1.641 | | Etotal =118.263 grad(E)=0.311 E(BOND)=29.844 E(ANGL)=24.779 | | E(DIHE)=6.632 E(IMPR)=8.301 E(VDW )=65.738 E(ELEC)=136.862 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=3.316 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.02490 -0.00023 0.03896 ang. mom. [amu A/ps] : 19044.94574 103381.03460 -58427.13759 kin. ener. [Kcal/mol] : 0.61649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-12150.360 E(kin)=2167.320 temperature=150.631 | | Etotal =-14317.680 grad(E)=20.957 E(BOND)=1114.922 E(ANGL)=837.174 | | E(DIHE)=2275.868 E(IMPR)=205.883 E(VDW )=1072.091 E(ELEC)=-19865.028 | | E(HARM)=0.000 E(CDIH)=15.588 E(NCS )=0.000 E(NOE )=25.821 | | 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 632406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12560.398 E(kin)=2168.464 temperature=150.711 | | Etotal =-14728.862 grad(E)=19.939 E(BOND)=1073.739 E(ANGL)=688.285 | | E(DIHE)=2282.125 E(IMPR)=202.691 E(VDW )=1093.551 E(ELEC)=-20109.373 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=26.368 | | 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)=-12392.145 E(kin)=2208.285 temperature=153.478 | | Etotal =-14600.430 grad(E)=20.185 E(BOND)=1099.419 E(ANGL)=728.341 | | E(DIHE)=2279.088 E(IMPR)=198.912 E(VDW )=1051.724 E(ELEC)=-19998.365 | | E(HARM)=0.000 E(CDIH)=14.372 E(NCS )=0.000 E(NOE )=26.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.446 E(kin)=23.621 temperature=1.642 | | Etotal =114.199 grad(E)=0.302 E(BOND)=20.169 E(ANGL)=32.506 | | E(DIHE)=3.720 E(IMPR)=5.474 E(VDW )=20.183 E(ELEC)=69.580 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=2.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12608.721 E(kin)=2180.406 temperature=151.541 | | Etotal =-14789.127 grad(E)=19.707 E(BOND)=1075.045 E(ANGL)=706.721 | | E(DIHE)=2272.878 E(IMPR)=191.590 E(VDW )=1130.284 E(ELEC)=-20199.375 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=25.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12589.008 E(kin)=2164.482 temperature=150.434 | | Etotal =-14753.490 grad(E)=19.765 E(BOND)=1080.864 E(ANGL)=707.550 | | E(DIHE)=2278.386 E(IMPR)=190.940 E(VDW )=1120.718 E(ELEC)=-20171.472 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=28.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.621 E(kin)=15.469 temperature=1.075 | | Etotal =18.973 grad(E)=0.112 E(BOND)=16.604 E(ANGL)=12.564 | | E(DIHE)=3.006 E(IMPR)=5.720 E(VDW )=17.865 E(ELEC)=31.962 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=1.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12490.577 E(kin)=2186.383 temperature=151.956 | | Etotal =-14676.960 grad(E)=19.975 E(BOND)=1090.141 E(ANGL)=717.945 | | E(DIHE)=2278.737 E(IMPR)=194.926 E(VDW )=1086.221 E(ELEC)=-20084.918 | | E(HARM)=0.000 E(CDIH)=12.815 E(NCS )=0.000 E(NOE )=27.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.758 E(kin)=29.636 temperature=2.060 | | Etotal =112.060 grad(E)=0.310 E(BOND)=20.672 E(ANGL)=26.745 | | E(DIHE)=3.400 E(IMPR)=6.873 E(VDW )=39.412 E(ELEC)=102.093 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=2.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12647.991 E(kin)=2179.556 temperature=151.482 | | Etotal =-14827.547 grad(E)=19.599 E(BOND)=1046.842 E(ANGL)=687.201 | | E(DIHE)=2273.853 E(IMPR)=203.009 E(VDW )=1171.475 E(ELEC)=-20253.733 | | E(HARM)=0.000 E(CDIH)=13.336 E(NCS )=0.000 E(NOE )=30.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12632.580 E(kin)=2162.930 temperature=150.326 | | Etotal =-14795.510 grad(E)=19.689 E(BOND)=1070.392 E(ANGL)=691.965 | | E(DIHE)=2271.477 E(IMPR)=192.659 E(VDW )=1110.681 E(ELEC)=-20169.416 | | E(HARM)=0.000 E(CDIH)=10.330 E(NCS )=0.000 E(NOE )=26.401 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.009 E(kin)=11.380 temperature=0.791 | | Etotal =13.595 grad(E)=0.117 E(BOND)=14.447 E(ANGL)=8.526 | | E(DIHE)=2.914 E(IMPR)=5.608 E(VDW )=26.178 E(ELEC)=46.328 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=1.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12537.911 E(kin)=2178.566 temperature=151.413 | | Etotal =-14716.477 grad(E)=19.880 E(BOND)=1083.558 E(ANGL)=709.285 | | E(DIHE)=2276.317 E(IMPR)=194.170 E(VDW )=1094.374 E(ELEC)=-20113.084 | | E(HARM)=0.000 E(CDIH)=11.987 E(NCS )=0.000 E(NOE )=26.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.897 E(kin)=27.403 temperature=1.905 | | Etotal =107.501 grad(E)=0.294 E(BOND)=21.003 E(ANGL)=25.516 | | E(DIHE)=4.717 E(IMPR)=6.566 E(VDW )=37.375 E(ELEC)=96.181 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=2.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12668.861 E(kin)=2153.592 temperature=149.677 | | Etotal =-14822.453 grad(E)=19.579 E(BOND)=1053.007 E(ANGL)=725.310 | | E(DIHE)=2278.109 E(IMPR)=198.908 E(VDW )=1152.433 E(ELEC)=-20264.724 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=23.548 | | 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)=-12668.009 E(kin)=2160.221 temperature=150.138 | | Etotal =-14828.230 grad(E)=19.642 E(BOND)=1073.877 E(ANGL)=701.240 | | E(DIHE)=2275.308 E(IMPR)=198.228 E(VDW )=1148.925 E(ELEC)=-20262.779 | | E(HARM)=0.000 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=25.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.587 E(kin)=10.318 temperature=0.717 | | Etotal =10.604 grad(E)=0.103 E(BOND)=20.139 E(ANGL)=10.397 | | E(DIHE)=3.130 E(IMPR)=7.680 E(VDW )=13.217 E(ELEC)=16.780 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=3.339 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12570.436 E(kin)=2173.979 temperature=151.094 | | Etotal =-14744.415 grad(E)=19.820 E(BOND)=1081.138 E(ANGL)=707.274 | | E(DIHE)=2276.065 E(IMPR)=195.185 E(VDW )=1108.012 E(ELEC)=-20150.508 | | E(HARM)=0.000 E(CDIH)=11.808 E(NCS )=0.000 E(NOE )=26.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.095 E(kin)=25.552 temperature=1.776 | | Etotal =105.057 grad(E)=0.280 E(BOND)=21.209 E(ANGL)=22.967 | | E(DIHE)=4.396 E(IMPR)=7.083 E(VDW )=40.612 E(ELEC)=105.878 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=2.649 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.01012 0.00484 -0.00987 ang. mom. [amu A/ps] : 63173.17167 314.59646 59446.72577 kin. ener. [Kcal/mol] : 0.06439 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-12961.090 E(kin)=1828.676 temperature=127.095 | | Etotal =-14789.766 grad(E)=19.777 E(BOND)=1053.007 E(ANGL)=753.971 | | E(DIHE)=2278.109 E(IMPR)=202.935 E(VDW )=1152.433 E(ELEC)=-20264.724 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=23.548 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13357.826 E(kin)=1823.261 temperature=126.719 | | Etotal =-15181.087 grad(E)=18.111 E(BOND)=993.846 E(ANGL)=622.240 | | E(DIHE)=2278.135 E(IMPR)=186.397 E(VDW )=1261.352 E(ELEC)=-20557.364 | | E(HARM)=0.000 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=24.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13225.468 E(kin)=1846.497 temperature=128.334 | | Etotal =-15071.965 grad(E)=18.514 E(BOND)=1017.252 E(ANGL)=648.090 | | E(DIHE)=2277.475 E(IMPR)=187.178 E(VDW )=1181.470 E(ELEC)=-20418.847 | | E(HARM)=0.000 E(CDIH)=11.413 E(NCS )=0.000 E(NOE )=24.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.020 E(kin)=33.743 temperature=2.345 | | Etotal =88.360 grad(E)=0.342 E(BOND)=15.750 E(ANGL)=23.388 | | E(DIHE)=2.638 E(IMPR)=8.402 E(VDW )=45.352 E(ELEC)=89.998 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=2.134 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13447.077 E(kin)=1812.343 temperature=125.960 | | Etotal =-15259.421 grad(E)=17.838 E(BOND)=963.995 E(ANGL)=638.039 | | E(DIHE)=2266.914 E(IMPR)=170.351 E(VDW )=1228.389 E(ELEC)=-20563.605 | | E(HARM)=0.000 E(CDIH)=10.640 E(NCS )=0.000 E(NOE )=25.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13415.099 E(kin)=1808.874 temperature=125.719 | | Etotal =-15223.973 grad(E)=18.035 E(BOND)=994.025 E(ANGL)=629.013 | | E(DIHE)=2267.621 E(IMPR)=175.643 E(VDW )=1247.868 E(ELEC)=-20575.097 | | E(HARM)=0.000 E(CDIH)=9.898 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)=28.109 E(kin)=10.113 temperature=0.703 | | Etotal =25.517 grad(E)=0.117 E(BOND)=11.664 E(ANGL)=9.271 | | E(DIHE)=3.662 E(IMPR)=5.288 E(VDW )=15.650 E(ELEC)=29.051 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=3.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13320.284 E(kin)=1827.686 temperature=127.026 | | Etotal =-15147.969 grad(E)=18.275 E(BOND)=1005.638 E(ANGL)=638.552 | | E(DIHE)=2272.548 E(IMPR)=181.410 E(VDW )=1214.669 E(ELEC)=-20496.972 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=25.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.490 E(kin)=31.213 temperature=2.169 | | Etotal =100.030 grad(E)=0.350 E(BOND)=18.081 E(ANGL)=20.185 | | E(DIHE)=5.870 E(IMPR)=9.085 E(VDW )=47.466 E(ELEC)=102.837 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=3.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13477.708 E(kin)=1767.482 temperature=122.842 | | Etotal =-15245.191 grad(E)=18.014 E(BOND)=976.901 E(ANGL)=612.175 | | E(DIHE)=2271.186 E(IMPR)=177.479 E(VDW )=1238.472 E(ELEC)=-20558.217 | | E(HARM)=0.000 E(CDIH)=12.710 E(NCS )=0.000 E(NOE )=24.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13468.647 E(kin)=1801.570 temperature=125.211 | | Etotal =-15270.217 grad(E)=17.886 E(BOND)=987.580 E(ANGL)=618.801 | | E(DIHE)=2269.636 E(IMPR)=173.115 E(VDW )=1221.206 E(ELEC)=-20576.921 | | E(HARM)=0.000 E(CDIH)=9.937 E(NCS )=0.000 E(NOE )=26.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.873 E(kin)=9.411 temperature=0.654 | | Etotal =9.929 grad(E)=0.076 E(BOND)=15.135 E(ANGL)=8.989 | | E(DIHE)=3.328 E(IMPR)=4.923 E(VDW )=9.011 E(ELEC)=10.609 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=1.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13369.738 E(kin)=1818.980 temperature=126.421 | | Etotal =-15188.718 grad(E)=18.145 E(BOND)=999.619 E(ANGL)=631.968 | | E(DIHE)=2271.577 E(IMPR)=178.645 E(VDW )=1216.848 E(ELEC)=-20523.621 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=25.830 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.837 E(kin)=28.820 temperature=2.003 | | Etotal =100.123 grad(E)=0.343 E(BOND)=19.152 E(ANGL)=19.628 | | E(DIHE)=5.343 E(IMPR)=8.854 E(VDW )=39.225 E(ELEC)=92.240 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=2.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13446.800 E(kin)=1812.639 temperature=125.980 | | Etotal =-15259.439 grad(E)=17.665 E(BOND)=981.854 E(ANGL)=616.592 | | E(DIHE)=2260.275 E(IMPR)=171.665 E(VDW )=1280.445 E(ELEC)=-20611.518 | | E(HARM)=0.000 E(CDIH)=16.037 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13465.615 E(kin)=1795.265 temperature=124.773 | | Etotal =-15260.880 grad(E)=17.889 E(BOND)=997.275 E(ANGL)=619.513 | | E(DIHE)=2267.915 E(IMPR)=171.347 E(VDW )=1276.130 E(ELEC)=-20630.606 | | E(HARM)=0.000 E(CDIH)=13.884 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.383 E(kin)=11.712 temperature=0.814 | | Etotal =15.073 grad(E)=0.137 E(BOND)=14.368 E(ANGL)=13.222 | | E(DIHE)=4.897 E(IMPR)=5.212 E(VDW )=14.717 E(ELEC)=20.744 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=1.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13393.707 E(kin)=1813.051 temperature=126.009 | | Etotal =-15206.759 grad(E)=18.081 E(BOND)=999.033 E(ANGL)=628.854 | | E(DIHE)=2270.662 E(IMPR)=176.821 E(VDW )=1231.668 E(ELEC)=-20550.368 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=25.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.885 E(kin)=27.617 temperature=1.919 | | Etotal =92.475 grad(E)=0.324 E(BOND)=18.103 E(ANGL)=19.019 | | E(DIHE)=5.470 E(IMPR)=8.694 E(VDW )=43.209 E(ELEC)=92.923 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.01019 -0.01754 0.00563 ang. mom. [amu A/ps] : 52392.69654 -25089.05247 -85287.14186 kin. ener. [Kcal/mol] : 0.12791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-13794.005 E(kin)=1442.943 temperature=100.286 | | Etotal =-15236.949 grad(E)=17.779 E(BOND)=981.854 E(ANGL)=639.083 | | E(DIHE)=2260.275 E(IMPR)=171.665 E(VDW )=1280.445 E(ELEC)=-20611.518 | | E(HARM)=0.000 E(CDIH)=16.037 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 | ------------------------------------------------------------------------------- NBONDS: found 640085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14188.335 E(kin)=1459.376 temperature=101.428 | | Etotal =-15647.710 grad(E)=16.216 E(BOND)=896.717 E(ANGL)=533.397 | | E(DIHE)=2262.270 E(IMPR)=158.771 E(VDW )=1235.489 E(ELEC)=-20771.115 | | E(HARM)=0.000 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=24.019 | | 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)=-14035.922 E(kin)=1487.118 temperature=103.356 | | Etotal =-15523.040 grad(E)=16.499 E(BOND)=930.508 E(ANGL)=556.627 | | E(DIHE)=2267.493 E(IMPR)=161.557 E(VDW )=1248.054 E(ELEC)=-20724.557 | | E(HARM)=0.000 E(CDIH)=13.232 E(NCS )=0.000 E(NOE )=24.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.584 E(kin)=25.825 temperature=1.795 | | Etotal =106.455 grad(E)=0.406 E(BOND)=23.108 E(ANGL)=29.723 | | E(DIHE)=4.898 E(IMPR)=4.508 E(VDW )=15.473 E(ELEC)=54.566 | | E(HARM)=0.000 E(CDIH)=1.826 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 | ------------------------------------------------------------------------------- NBONDS: found 640093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14254.344 E(kin)=1451.415 temperature=100.875 | | Etotal =-15705.759 grad(E)=15.950 E(BOND)=912.215 E(ANGL)=531.116 | | E(DIHE)=2256.625 E(IMPR)=153.449 E(VDW )=1341.619 E(ELEC)=-20939.689 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=28.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14221.700 E(kin)=1446.823 temperature=100.556 | | Etotal =-15668.523 grad(E)=16.008 E(BOND)=911.064 E(ANGL)=533.260 | | E(DIHE)=2263.453 E(IMPR)=159.533 E(VDW )=1305.042 E(ELEC)=-20878.689 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=26.969 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.342 E(kin)=15.665 temperature=1.089 | | Etotal =23.536 grad(E)=0.235 E(BOND)=18.100 E(ANGL)=10.467 | | E(DIHE)=3.105 E(IMPR)=5.131 E(VDW )=32.887 E(ELEC)=45.508 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14128.811 E(kin)=1466.970 temperature=101.956 | | Etotal =-15595.782 grad(E)=16.253 E(BOND)=920.786 E(ANGL)=544.943 | | E(DIHE)=2265.473 E(IMPR)=160.545 E(VDW )=1276.548 E(ELEC)=-20801.623 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=25.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.056 E(kin)=29.361 temperature=2.041 | | Etotal =105.994 grad(E)=0.413 E(BOND)=22.920 E(ANGL)=25.160 | | E(DIHE)=4.571 E(IMPR)=4.935 E(VDW )=38.372 E(ELEC)=91.997 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14262.048 E(kin)=1463.052 temperature=101.684 | | Etotal =-15725.100 grad(E)=15.734 E(BOND)=904.720 E(ANGL)=507.385 | | E(DIHE)=2271.661 E(IMPR)=165.018 E(VDW )=1277.778 E(ELEC)=-20884.690 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=23.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14258.218 E(kin)=1439.866 temperature=100.072 | | Etotal =-15698.084 grad(E)=15.895 E(BOND)=906.965 E(ANGL)=525.588 | | E(DIHE)=2263.707 E(IMPR)=155.888 E(VDW )=1314.048 E(ELEC)=-20899.521 | | E(HARM)=0.000 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=25.737 | | 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)=6.350 E(kin)=13.514 temperature=0.939 | | Etotal =14.682 grad(E)=0.179 E(BOND)=15.840 E(ANGL)=9.761 | | E(DIHE)=5.050 E(IMPR)=5.916 E(VDW )=34.443 E(ELEC)=38.986 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=2.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14171.947 E(kin)=1457.935 temperature=101.328 | | Etotal =-15629.882 grad(E)=16.134 E(BOND)=916.179 E(ANGL)=538.492 | | E(DIHE)=2264.884 E(IMPR)=158.993 E(VDW )=1289.048 E(ELEC)=-20834.255 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=25.584 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.108 E(kin)=28.264 temperature=1.964 | | Etotal =99.435 grad(E)=0.391 E(BOND)=21.824 E(ANGL)=23.174 | | E(DIHE)=4.809 E(IMPR)=5.720 E(VDW )=41.104 E(ELEC)=90.987 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=2.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14265.685 E(kin)=1448.293 temperature=100.658 | | Etotal =-15713.979 grad(E)=15.659 E(BOND)=908.380 E(ANGL)=532.962 | | E(DIHE)=2273.138 E(IMPR)=164.340 E(VDW )=1312.003 E(ELEC)=-20937.511 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=22.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14261.381 E(kin)=1438.642 temperature=99.987 | | Etotal =-15700.023 grad(E)=15.888 E(BOND)=908.674 E(ANGL)=535.344 | | E(DIHE)=2273.284 E(IMPR)=162.145 E(VDW )=1303.993 E(ELEC)=-20917.369 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=23.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.004 E(kin)=10.285 temperature=0.715 | | Etotal =11.623 grad(E)=0.177 E(BOND)=15.645 E(ANGL)=13.111 | | E(DIHE)=2.444 E(IMPR)=5.612 E(VDW )=10.240 E(ELEC)=16.863 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=1.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14194.305 E(kin)=1453.112 temperature=100.993 | | Etotal =-15647.418 grad(E)=16.072 E(BOND)=914.303 E(ANGL)=537.705 | | E(DIHE)=2266.984 E(IMPR)=159.781 E(VDW )=1292.784 E(ELEC)=-20855.034 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=25.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.844 E(kin)=26.370 temperature=1.833 | | Etotal =91.497 grad(E)=0.366 E(BOND)=20.712 E(ANGL)=21.156 | | E(DIHE)=5.663 E(IMPR)=5.855 E(VDW )=36.541 E(ELEC)=87.036 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=2.473 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.01465 0.00568 -0.01042 ang. mom. [amu A/ps] : -55801.24008 46124.71866 -16365.88720 kin. ener. [Kcal/mol] : 0.10250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-14657.493 E(kin)=1056.485 temperature=73.427 | | Etotal =-15713.979 grad(E)=15.659 E(BOND)=908.380 E(ANGL)=532.962 | | E(DIHE)=2273.138 E(IMPR)=164.340 E(VDW )=1312.003 E(ELEC)=-20937.511 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=22.824 | | 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 643619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15007.460 E(kin)=1092.232 temperature=75.911 | | Etotal =-16099.692 grad(E)=14.004 E(BOND)=854.236 E(ANGL)=440.998 | | E(DIHE)=2266.101 E(IMPR)=139.387 E(VDW )=1298.775 E(ELEC)=-21132.677 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=22.522 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14865.676 E(kin)=1122.399 temperature=78.008 | | Etotal =-15988.075 grad(E)=14.395 E(BOND)=842.911 E(ANGL)=475.556 | | E(DIHE)=2269.167 E(IMPR)=145.428 E(VDW )=1282.886 E(ELEC)=-21039.135 | | E(HARM)=0.000 E(CDIH)=10.455 E(NCS )=0.000 E(NOE )=24.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.775 E(kin)=21.909 temperature=1.523 | | Etotal =96.839 grad(E)=0.390 E(BOND)=15.106 E(ANGL)=20.089 | | E(DIHE)=2.171 E(IMPR)=9.086 E(VDW )=18.191 E(ELEC)=61.721 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=1.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15049.642 E(kin)=1092.975 temperature=75.963 | | Etotal =-16142.618 grad(E)=13.564 E(BOND)=833.619 E(ANGL)=431.206 | | E(DIHE)=2257.752 E(IMPR)=129.393 E(VDW )=1415.669 E(ELEC)=-21249.708 | | E(HARM)=0.000 E(CDIH)=10.659 E(NCS )=0.000 E(NOE )=28.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15032.335 E(kin)=1083.888 temperature=75.331 | | Etotal =-16116.223 grad(E)=13.874 E(BOND)=827.257 E(ANGL)=445.914 | | E(DIHE)=2258.845 E(IMPR)=134.008 E(VDW )=1363.894 E(ELEC)=-21180.702 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=25.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.374 E(kin)=8.728 temperature=0.607 | | Etotal =13.422 grad(E)=0.151 E(BOND)=12.149 E(ANGL)=7.951 | | E(DIHE)=2.183 E(IMPR)=4.692 E(VDW )=42.925 E(ELEC)=48.857 | | E(HARM)=0.000 E(CDIH)=1.368 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14949.006 E(kin)=1103.143 temperature=76.670 | | Etotal =-16052.149 grad(E)=14.135 E(BOND)=835.084 E(ANGL)=460.735 | | E(DIHE)=2264.006 E(IMPR)=139.718 E(VDW )=1323.390 E(ELEC)=-21109.919 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=25.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.648 E(kin)=25.473 temperature=1.770 | | Etotal =94.257 grad(E)=0.394 E(BOND)=15.785 E(ANGL)=21.285 | | E(DIHE)=5.601 E(IMPR)=9.213 E(VDW )=52.224 E(ELEC)=90.048 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=1.747 | | 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 644682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15054.967 E(kin)=1084.803 temperature=75.395 | | Etotal =-16139.770 grad(E)=13.656 E(BOND)=827.814 E(ANGL)=436.864 | | E(DIHE)=2261.515 E(IMPR)=136.170 E(VDW )=1366.788 E(ELEC)=-21198.748 | | E(HARM)=0.000 E(CDIH)=9.735 E(NCS )=0.000 E(NOE )=20.092 | | 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)=-15048.882 E(kin)=1079.733 temperature=75.043 | | Etotal =-16128.614 grad(E)=13.822 E(BOND)=828.678 E(ANGL)=441.777 | | E(DIHE)=2261.562 E(IMPR)=136.797 E(VDW )=1402.037 E(ELEC)=-21232.841 | | E(HARM)=0.000 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=24.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.988 E(kin)=8.701 temperature=0.605 | | Etotal =9.293 grad(E)=0.134 E(BOND)=11.700 E(ANGL)=7.806 | | E(DIHE)=1.485 E(IMPR)=3.958 E(VDW )=18.703 E(ELEC)=13.828 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=2.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14982.298 E(kin)=1095.340 temperature=76.127 | | Etotal =-16077.637 grad(E)=14.030 E(BOND)=832.949 E(ANGL)=454.416 | | E(DIHE)=2263.191 E(IMPR)=138.744 E(VDW )=1349.606 E(ELEC)=-21150.893 | | E(HARM)=0.000 E(CDIH)=9.526 E(NCS )=0.000 E(NOE )=24.823 | | 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 150 steps ----------------------- | E(kin)+E(total)=104.808 E(kin)=24.075 temperature=1.673 | | Etotal =85.153 grad(E)=0.362 E(BOND)=14.861 E(ANGL)=20.055 | | E(DIHE)=4.793 E(IMPR)=7.982 E(VDW )=57.527 E(ELEC)=93.953 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=1.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15023.788 E(kin)=1084.825 temperature=75.397 | | Etotal =-16108.612 grad(E)=13.934 E(BOND)=819.730 E(ANGL)=471.541 | | E(DIHE)=2260.632 E(IMPR)=137.427 E(VDW )=1369.698 E(ELEC)=-21200.072 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=21.246 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15041.958 E(kin)=1075.542 temperature=74.751 | | Etotal =-16117.499 grad(E)=13.833 E(BOND)=831.651 E(ANGL)=453.733 | | E(DIHE)=2267.766 E(IMPR)=134.908 E(VDW )=1370.611 E(ELEC)=-21208.574 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=22.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.109 E(kin)=6.493 temperature=0.451 | | Etotal =11.295 grad(E)=0.103 E(BOND)=9.908 E(ANGL)=8.529 | | E(DIHE)=3.870 E(IMPR)=4.733 E(VDW )=7.736 E(ELEC)=12.556 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=1.244 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14997.213 E(kin)=1090.390 temperature=75.783 | | Etotal =-16087.603 grad(E)=13.981 E(BOND)=832.624 E(ANGL)=454.245 | | E(DIHE)=2264.335 E(IMPR)=137.785 E(VDW )=1354.857 E(ELEC)=-21165.313 | | E(HARM)=0.000 E(CDIH)=9.638 E(NCS )=0.000 E(NOE )=24.226 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.481 E(kin)=22.776 temperature=1.583 | | Etotal =75.948 grad(E)=0.329 E(BOND)=13.802 E(ANGL)=17.887 | | E(DIHE)=4.990 E(IMPR)=7.493 E(VDW )=50.791 E(ELEC)=85.344 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=2.049 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : -0.00118 0.00028 -0.00260 ang. mom. [amu A/ps] : -36309.14168 -36987.22301 -47171.76174 kin. ener. [Kcal/mol] : 0.00237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-15383.687 E(kin)=724.926 temperature=50.383 | | Etotal =-16108.612 grad(E)=13.934 E(BOND)=819.730 E(ANGL)=471.541 | | E(DIHE)=2260.632 E(IMPR)=137.427 E(VDW )=1369.698 E(ELEC)=-21200.072 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=21.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15766.837 E(kin)=737.746 temperature=51.274 | | Etotal =-16504.583 grad(E)=11.457 E(BOND)=738.538 E(ANGL)=377.944 | | E(DIHE)=2255.691 E(IMPR)=121.112 E(VDW )=1384.045 E(ELEC)=-21414.241 | | E(HARM)=0.000 E(CDIH)=8.901 E(NCS )=0.000 E(NOE )=23.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15627.692 E(kin)=766.029 temperature=53.240 | | Etotal =-16393.721 grad(E)=11.964 E(BOND)=757.582 E(ANGL)=397.642 | | E(DIHE)=2262.584 E(IMPR)=120.775 E(VDW )=1355.240 E(ELEC)=-21321.772 | | E(HARM)=0.000 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=24.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.759 E(kin)=26.316 temperature=1.829 | | Etotal =95.890 grad(E)=0.512 E(BOND)=13.682 E(ANGL)=20.008 | | E(DIHE)=4.403 E(IMPR)=4.720 E(VDW )=18.402 E(ELEC)=73.040 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=1.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15828.968 E(kin)=725.067 temperature=50.393 | | Etotal =-16554.035 grad(E)=11.141 E(BOND)=733.011 E(ANGL)=358.277 | | E(DIHE)=2256.975 E(IMPR)=119.664 E(VDW )=1423.022 E(ELEC)=-21482.421 | | E(HARM)=0.000 E(CDIH)=9.411 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15803.396 E(kin)=726.602 temperature=50.500 | | Etotal =-16529.998 grad(E)=11.324 E(BOND)=739.956 E(ANGL)=373.556 | | E(DIHE)=2257.244 E(IMPR)=120.014 E(VDW )=1426.263 E(ELEC)=-21480.156 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=24.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.772 E(kin)=9.851 temperature=0.685 | | Etotal =16.005 grad(E)=0.233 E(BOND)=8.051 E(ANGL)=8.157 | | E(DIHE)=1.301 E(IMPR)=2.723 E(VDW )=18.981 E(ELEC)=26.684 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=2.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15715.544 E(kin)=746.315 temperature=51.870 | | Etotal =-16461.860 grad(E)=11.644 E(BOND)=748.769 E(ANGL)=385.599 | | E(DIHE)=2259.914 E(IMPR)=120.395 E(VDW )=1390.751 E(ELEC)=-21400.964 | | E(HARM)=0.000 E(CDIH)=9.418 E(NCS )=0.000 E(NOE )=24.258 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.010 E(kin)=27.990 temperature=1.945 | | Etotal =96.790 grad(E)=0.511 E(BOND)=14.272 E(ANGL)=19.454 | | E(DIHE)=4.203 E(IMPR)=3.872 E(VDW )=40.131 E(ELEC)=96.410 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=1.987 | | 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 647342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15822.377 E(kin)=724.872 temperature=50.379 | | Etotal =-16547.249 grad(E)=11.214 E(BOND)=734.816 E(ANGL)=375.029 | | E(DIHE)=2263.907 E(IMPR)=121.224 E(VDW )=1398.403 E(ELEC)=-21468.681 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=17.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15828.299 E(kin)=718.645 temperature=49.947 | | Etotal =-16546.944 grad(E)=11.232 E(BOND)=732.459 E(ANGL)=371.000 | | E(DIHE)=2258.948 E(IMPR)=118.002 E(VDW )=1402.479 E(ELEC)=-21461.604 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.178 E(kin)=7.831 temperature=0.544 | | Etotal =7.854 grad(E)=0.122 E(BOND)=7.457 E(ANGL)=4.300 | | E(DIHE)=2.518 E(IMPR)=2.484 E(VDW )=11.777 E(ELEC)=15.467 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.639 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15753.129 E(kin)=737.092 temperature=51.229 | | Etotal =-16490.221 grad(E)=11.507 E(BOND)=743.332 E(ANGL)=380.733 | | E(DIHE)=2259.592 E(IMPR)=119.597 E(VDW )=1394.660 E(ELEC)=-21421.177 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=23.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.201 E(kin)=26.700 temperature=1.856 | | Etotal =88.740 grad(E)=0.465 E(BOND)=14.610 E(ANGL)=17.488 | | E(DIHE)=3.755 E(IMPR)=3.650 E(VDW )=33.919 E(ELEC)=84.223 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=2.323 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15808.637 E(kin)=707.225 temperature=49.153 | | Etotal =-16515.862 grad(E)=11.353 E(BOND)=749.153 E(ANGL)=386.538 | | E(DIHE)=2258.532 E(IMPR)=128.575 E(VDW )=1398.812 E(ELEC)=-21475.299 | | E(HARM)=0.000 E(CDIH)=9.533 E(NCS )=0.000 E(NOE )=28.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15821.441 E(kin)=717.402 temperature=49.860 | | Etotal =-16538.843 grad(E)=11.255 E(BOND)=735.422 E(ANGL)=381.034 | | E(DIHE)=2261.581 E(IMPR)=121.039 E(VDW )=1392.008 E(ELEC)=-21461.822 | | E(HARM)=0.000 E(CDIH)=8.780 E(NCS )=0.000 E(NOE )=23.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.811 E(kin)=6.328 temperature=0.440 | | Etotal =9.034 grad(E)=0.085 E(BOND)=6.277 E(ANGL)=5.984 | | E(DIHE)=2.950 E(IMPR)=3.593 E(VDW )=4.108 E(ELEC)=7.160 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=2.847 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15770.207 E(kin)=732.169 temperature=50.887 | | Etotal =-16502.377 grad(E)=11.444 E(BOND)=741.355 E(ANGL)=380.808 | | E(DIHE)=2260.089 E(IMPR)=119.958 E(VDW )=1393.997 E(ELEC)=-21431.339 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=23.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.600 E(kin)=24.847 temperature=1.727 | | Etotal =79.811 grad(E)=0.420 E(BOND)=13.478 E(ANGL)=15.438 | | E(DIHE)=3.673 E(IMPR)=3.689 E(VDW )=29.468 E(ELEC)=75.118 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.482 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/ps] : 0.00789 -0.01512 -0.00893 ang. mom. [amu A/ps] : -13511.03916 27513.92808 -8377.98068 kin. ener. [Kcal/mol] : 0.10693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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)=-16155.551 E(kin)=360.312 temperature=25.042 | | Etotal =-16515.862 grad(E)=11.353 E(BOND)=749.153 E(ANGL)=386.538 | | E(DIHE)=2258.532 E(IMPR)=128.575 E(VDW )=1398.812 E(ELEC)=-21475.299 | | E(HARM)=0.000 E(CDIH)=9.533 E(NCS )=0.000 E(NOE )=28.294 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16542.898 E(kin)=371.763 temperature=25.838 | | Etotal =-16914.661 grad(E)=8.066 E(BOND)=651.580 E(ANGL)=298.381 | | E(DIHE)=2252.323 E(IMPR)=102.451 E(VDW )=1411.436 E(ELEC)=-21659.980 | | E(HARM)=0.000 E(CDIH)=8.644 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16403.614 E(kin)=406.869 temperature=28.278 | | Etotal =-16810.483 grad(E)=8.694 E(BOND)=660.820 E(ANGL)=319.526 | | E(DIHE)=2254.112 E(IMPR)=108.481 E(VDW )=1381.196 E(ELEC)=-21565.406 | | E(HARM)=0.000 E(CDIH)=8.072 E(NCS )=0.000 E(NOE )=22.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.344 E(kin)=27.169 temperature=1.888 | | Etotal =95.187 grad(E)=0.675 E(BOND)=17.425 E(ANGL)=17.907 | | E(DIHE)=3.292 E(IMPR)=5.575 E(VDW )=12.726 E(ELEC)=57.724 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16591.462 E(kin)=360.803 temperature=25.076 | | Etotal =-16952.266 grad(E)=7.599 E(BOND)=649.891 E(ANGL)=275.262 | | E(DIHE)=2252.938 E(IMPR)=101.927 E(VDW )=1467.470 E(ELEC)=-21732.668 | | E(HARM)=0.000 E(CDIH)=8.884 E(NCS )=0.000 E(NOE )=24.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16572.486 E(kin)=365.228 temperature=25.384 | | Etotal =-16937.714 grad(E)=7.835 E(BOND)=645.021 E(ANGL)=290.104 | | E(DIHE)=2253.726 E(IMPR)=101.399 E(VDW )=1451.826 E(ELEC)=-21709.715 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=21.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.763 E(kin)=7.858 temperature=0.546 | | Etotal =13.006 grad(E)=0.228 E(BOND)=8.377 E(ANGL)=6.183 | | E(DIHE)=1.139 E(IMPR)=1.988 E(VDW )=13.622 E(ELEC)=21.574 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16488.050 E(kin)=386.048 temperature=26.831 | | Etotal =-16874.099 grad(E)=8.265 E(BOND)=652.920 E(ANGL)=304.815 | | E(DIHE)=2253.919 E(IMPR)=104.940 E(VDW )=1416.511 E(ELEC)=-21637.561 | | E(HARM)=0.000 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=22.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.726 E(kin)=28.870 temperature=2.006 | | Etotal =93.069 grad(E)=0.662 E(BOND)=15.789 E(ANGL)=19.896 | | E(DIHE)=2.471 E(IMPR)=5.482 E(VDW )=37.695 E(ELEC)=84.292 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=1.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16590.918 E(kin)=367.213 temperature=25.522 | | Etotal =-16958.131 grad(E)=7.625 E(BOND)=648.808 E(ANGL)=286.205 | | E(DIHE)=2249.001 E(IMPR)=105.212 E(VDW )=1472.983 E(ELEC)=-21750.136 | | E(HARM)=0.000 E(CDIH)=7.672 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16592.440 E(kin)=359.849 temperature=25.010 | | Etotal =-16952.290 grad(E)=7.744 E(BOND)=646.183 E(ANGL)=288.895 | | E(DIHE)=2251.850 E(IMPR)=100.989 E(VDW )=1481.689 E(ELEC)=-21752.661 | | E(HARM)=0.000 E(CDIH)=8.115 E(NCS )=0.000 E(NOE )=22.651 | | 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)=1.728 E(kin)=6.096 temperature=0.424 | | Etotal =6.246 grad(E)=0.198 E(BOND)=7.023 E(ANGL)=4.593 | | E(DIHE)=1.417 E(IMPR)=3.592 E(VDW )=6.004 E(ELEC)=9.749 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=1.168 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16522.847 E(kin)=377.315 temperature=26.224 | | Etotal =-16900.162 grad(E)=8.091 E(BOND)=650.675 E(ANGL)=299.508 | | E(DIHE)=2253.230 E(IMPR)=103.623 E(VDW )=1438.237 E(ELEC)=-21675.927 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=22.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.719 E(kin)=26.843 temperature=1.866 | | Etotal =84.535 grad(E)=0.604 E(BOND)=13.883 E(ANGL)=18.090 | | E(DIHE)=2.386 E(IMPR)=5.273 E(VDW )=43.627 E(ELEC)=87.820 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=1.469 | | 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 650887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16568.033 E(kin)=347.751 temperature=24.169 | | Etotal =-16915.785 grad(E)=8.244 E(BOND)=650.619 E(ANGL)=305.082 | | E(DIHE)=2249.782 E(IMPR)=101.085 E(VDW )=1431.597 E(ELEC)=-21687.500 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=23.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16582.746 E(kin)=356.751 temperature=24.795 | | Etotal =-16939.496 grad(E)=7.792 E(BOND)=644.759 E(ANGL)=293.514 | | E(DIHE)=2250.854 E(IMPR)=99.796 E(VDW )=1432.231 E(ELEC)=-21693.685 | | E(HARM)=0.000 E(CDIH)=9.291 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 50 steps ----------------------- | E(kin)+E(total)=7.830 E(kin)=4.560 temperature=0.317 | | Etotal =9.929 grad(E)=0.148 E(BOND)=4.163 E(ANGL)=5.777 | | E(DIHE)=1.393 E(IMPR)=2.188 E(VDW )=15.262 E(ELEC)=20.972 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=0.682 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16537.822 E(kin)=372.174 temperature=25.867 | | Etotal =-16909.996 grad(E)=8.016 E(BOND)=649.196 E(ANGL)=298.010 | | E(DIHE)=2252.636 E(IMPR)=102.666 E(VDW )=1436.736 E(ELEC)=-21680.367 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=22.759 | | 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)=97.739 E(kin)=24.998 temperature=1.737 | | Etotal =75.328 grad(E)=0.544 E(BOND)=12.467 E(ANGL)=16.141 | | E(DIHE)=2.411 E(IMPR)=4.980 E(VDW )=38.633 E(ELEC)=77.158 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.435 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40399 -10.03391 -28.41503 velocity [A/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= 14481 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16915.785 grad(E)=8.244 E(BOND)=650.619 E(ANGL)=305.082 | | E(DIHE)=2249.782 E(IMPR)=101.085 E(VDW )=1431.597 E(ELEC)=-21687.500 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=23.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16923.877 grad(E)=7.942 E(BOND)=646.915 E(ANGL)=301.538 | | E(DIHE)=2249.749 E(IMPR)=100.295 E(VDW )=1431.462 E(ELEC)=-21687.294 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=23.114 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16983.002 grad(E)=5.528 E(BOND)=618.547 E(ANGL)=275.800 | | E(DIHE)=2249.502 E(IMPR)=95.538 E(VDW )=1430.341 E(ELEC)=-21685.434 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=23.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17027.390 grad(E)=5.081 E(BOND)=589.292 E(ANGL)=257.463 | | E(DIHE)=2249.280 E(IMPR)=98.136 E(VDW )=1428.668 E(ELEC)=-21681.908 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=22.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17036.613 grad(E)=8.193 E(BOND)=570.932 E(ANGL)=253.471 | | E(DIHE)=2249.344 E(IMPR)=113.821 E(VDW )=1426.181 E(ELEC)=-21681.367 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=22.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17051.175 grad(E)=4.020 E(BOND)=576.383 E(ANGL)=254.144 | | E(DIHE)=2249.279 E(IMPR)=92.126 E(VDW )=1427.217 E(ELEC)=-21681.604 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=22.715 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17074.173 grad(E)=2.524 E(BOND)=566.405 E(ANGL)=248.335 | | E(DIHE)=2249.412 E(IMPR)=88.095 E(VDW )=1425.673 E(ELEC)=-21683.152 | | E(HARM)=0.000 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=22.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.897 grad(E)=2.754 E(BOND)=563.095 E(ANGL)=245.380 | | E(DIHE)=2249.654 E(IMPR)=88.098 E(VDW )=1424.003 E(ELEC)=-21685.008 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=22.419 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17089.834 grad(E)=4.836 E(BOND)=560.788 E(ANGL)=241.813 | | E(DIHE)=2250.032 E(IMPR)=94.151 E(VDW )=1422.154 E(ELEC)=-21689.363 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=22.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17093.417 grad(E)=2.809 E(BOND)=560.877 E(ANGL)=242.622 | | E(DIHE)=2249.855 E(IMPR)=87.422 E(VDW )=1422.826 E(ELEC)=-21687.707 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=22.363 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.363 grad(E)=2.140 E(BOND)=558.580 E(ANGL)=239.530 | | E(DIHE)=2250.096 E(IMPR)=85.997 E(VDW )=1421.326 E(ELEC)=-21691.453 | | E(HARM)=0.000 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=22.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17106.191 grad(E)=2.704 E(BOND)=558.637 E(ANGL)=239.013 | | E(DIHE)=2250.203 E(IMPR)=87.292 E(VDW )=1420.851 E(ELEC)=-21692.730 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=22.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.274 grad(E)=2.140 E(BOND)=556.902 E(ANGL)=235.350 | | E(DIHE)=2250.184 E(IMPR)=85.912 E(VDW )=1418.761 E(ELEC)=-21697.925 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=22.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17120.800 grad(E)=2.564 E(BOND)=557.181 E(ANGL)=234.973 | | E(DIHE)=2250.208 E(IMPR)=87.098 E(VDW )=1418.324 E(ELEC)=-21699.136 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=22.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17129.694 grad(E)=3.175 E(BOND)=557.618 E(ANGL)=232.295 | | E(DIHE)=2250.188 E(IMPR)=89.648 E(VDW )=1415.986 E(ELEC)=-21706.153 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=22.130 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17130.725 grad(E)=2.319 E(BOND)=556.819 E(ANGL)=232.497 | | E(DIHE)=2250.180 E(IMPR)=87.070 E(VDW )=1416.502 E(ELEC)=-21704.451 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=22.155 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17141.898 grad(E)=1.764 E(BOND)=557.195 E(ANGL)=230.618 | | E(DIHE)=2250.331 E(IMPR)=85.160 E(VDW )=1414.808 E(ELEC)=-21710.646 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=22.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17143.733 grad(E)=2.456 E(BOND)=558.834 E(ANGL)=230.333 | | E(DIHE)=2250.485 E(IMPR)=86.384 E(VDW )=1413.926 E(ELEC)=-21714.351 | | E(HARM)=0.000 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=21.987 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17157.687 grad(E)=2.366 E(BOND)=560.832 E(ANGL)=230.031 | | E(DIHE)=2250.368 E(IMPR)=85.696 E(VDW )=1411.549 E(ELEC)=-21726.616 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=21.891 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17157.760 grad(E)=2.543 E(BOND)=561.252 E(ANGL)=230.231 | | E(DIHE)=2250.366 E(IMPR)=86.113 E(VDW )=1411.399 E(ELEC)=-21727.570 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=21.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17163.097 grad(E)=4.200 E(BOND)=564.859 E(ANGL)=230.459 | | E(DIHE)=2250.109 E(IMPR)=92.436 E(VDW )=1409.418 E(ELEC)=-21740.661 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=21.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17166.424 grad(E)=2.403 E(BOND)=562.449 E(ANGL)=229.839 | | E(DIHE)=2250.178 E(IMPR)=86.411 E(VDW )=1410.044 E(ELEC)=-21735.672 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=21.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.432 grad(E)=1.617 E(BOND)=563.104 E(ANGL)=227.963 | | E(DIHE)=2250.258 E(IMPR)=85.536 E(VDW )=1409.053 E(ELEC)=-21741.743 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=21.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17175.683 grad(E)=1.877 E(BOND)=563.704 E(ANGL)=227.844 | | E(DIHE)=2250.282 E(IMPR)=86.089 E(VDW )=1408.903 E(ELEC)=-21742.935 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=21.901 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.325 grad(E)=2.151 E(BOND)=563.367 E(ANGL)=226.857 | | E(DIHE)=2250.342 E(IMPR)=86.269 E(VDW )=1408.249 E(ELEC)=-21746.056 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=21.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17180.478 grad(E)=1.802 E(BOND)=563.273 E(ANGL)=226.916 | | E(DIHE)=2250.330 E(IMPR)=85.644 E(VDW )=1408.333 E(ELEC)=-21745.585 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=21.915 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.074 grad(E)=1.481 E(BOND)=561.973 E(ANGL)=226.284 | | E(DIHE)=2249.967 E(IMPR)=85.036 E(VDW )=1407.801 E(ELEC)=-21747.918 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=21.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17186.503 grad(E)=1.910 E(BOND)=561.894 E(ANGL)=226.288 | | E(DIHE)=2249.841 E(IMPR)=85.724 E(VDW )=1407.646 E(ELEC)=-21748.762 | | E(HARM)=0.000 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=21.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.267 grad(E)=2.178 E(BOND)=560.463 E(ANGL)=226.457 | | E(DIHE)=2249.412 E(IMPR)=86.363 E(VDW )=1407.058 E(ELEC)=-21752.931 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=21.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17192.278 grad(E)=2.086 E(BOND)=560.481 E(ANGL)=226.418 | | E(DIHE)=2249.429 E(IMPR)=86.169 E(VDW )=1407.076 E(ELEC)=-21752.758 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=21.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17199.038 grad(E)=1.400 E(BOND)=559.249 E(ANGL)=227.145 | | E(DIHE)=2249.411 E(IMPR)=84.899 E(VDW )=1406.747 E(ELEC)=-21757.330 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=22.014 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17199.239 grad(E)=1.632 E(BOND)=559.292 E(ANGL)=227.492 | | E(DIHE)=2249.414 E(IMPR)=85.270 E(VDW )=1406.717 E(ELEC)=-21758.264 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=22.026 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.518 grad(E)=1.085 E(BOND)=558.241 E(ANGL)=226.824 | | E(DIHE)=2249.315 E(IMPR)=84.569 E(VDW )=1406.739 E(ELEC)=-21761.088 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=22.062 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17204.842 grad(E)=1.331 E(BOND)=558.333 E(ANGL)=226.840 | | E(DIHE)=2249.295 E(IMPR)=84.978 E(VDW )=1406.784 E(ELEC)=-21761.980 | | E(HARM)=0.000 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=22.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17209.021 grad(E)=1.316 E(BOND)=557.332 E(ANGL)=225.437 | | E(DIHE)=2249.044 E(IMPR)=84.629 E(VDW )=1407.094 E(ELEC)=-21763.533 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=22.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17209.082 grad(E)=1.483 E(BOND)=557.323 E(ANGL)=225.342 | | E(DIHE)=2249.014 E(IMPR)=84.843 E(VDW )=1407.148 E(ELEC)=-21763.741 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=22.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17212.982 grad(E)=1.867 E(BOND)=557.278 E(ANGL)=224.141 | | E(DIHE)=2248.855 E(IMPR)=85.214 E(VDW )=1407.712 E(ELEC)=-21767.287 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=22.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17213.007 grad(E)=1.726 E(BOND)=557.223 E(ANGL)=224.181 | | E(DIHE)=2248.865 E(IMPR)=84.991 E(VDW )=1407.663 E(ELEC)=-21767.026 | | E(HARM)=0.000 E(CDIH)=8.866 E(NCS )=0.000 E(NOE )=22.229 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17217.952 grad(E)=1.192 E(BOND)=557.703 E(ANGL)=223.666 | | E(DIHE)=2248.770 E(IMPR)=84.140 E(VDW )=1408.213 E(ELEC)=-21771.640 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=22.342 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17218.310 grad(E)=1.494 E(BOND)=558.245 E(ANGL)=223.728 | | E(DIHE)=2248.750 E(IMPR)=84.523 E(VDW )=1408.451 E(ELEC)=-21773.249 | | E(HARM)=0.000 E(CDIH)=8.858 E(NCS )=0.000 E(NOE )=22.385 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17222.063 grad(E)=1.821 E(BOND)=559.023 E(ANGL)=224.080 | | E(DIHE)=2248.657 E(IMPR)=84.736 E(VDW )=1409.407 E(ELEC)=-21779.458 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=22.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17222.073 grad(E)=1.732 E(BOND)=558.950 E(ANGL)=224.040 | | E(DIHE)=2248.660 E(IMPR)=84.602 E(VDW )=1409.356 E(ELEC)=-21779.159 | | E(HARM)=0.000 E(CDIH)=8.976 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17226.161 grad(E)=1.259 E(BOND)=559.997 E(ANGL)=224.465 | | E(DIHE)=2248.611 E(IMPR)=83.793 E(VDW )=1410.540 E(ELEC)=-21785.301 | | E(HARM)=0.000 E(CDIH)=9.127 E(NCS )=0.000 E(NOE )=22.607 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17226.192 grad(E)=1.368 E(BOND)=560.191 E(ANGL)=224.560 | | E(DIHE)=2248.609 E(IMPR)=83.905 E(VDW )=1410.663 E(ELEC)=-21785.882 | | E(HARM)=0.000 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=22.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.394 grad(E)=1.212 E(BOND)=560.284 E(ANGL)=223.610 | | E(DIHE)=2248.614 E(IMPR)=83.911 E(VDW )=1411.636 E(ELEC)=-21789.023 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=22.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17229.587 grad(E)=1.533 E(BOND)=560.488 E(ANGL)=223.426 | | E(DIHE)=2248.621 E(IMPR)=84.394 E(VDW )=1411.962 E(ELEC)=-21790.003 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=22.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17232.965 grad(E)=1.254 E(BOND)=561.183 E(ANGL)=222.472 | | E(DIHE)=2248.612 E(IMPR)=84.034 E(VDW )=1413.426 E(ELEC)=-21793.900 | | E(HARM)=0.000 E(CDIH)=8.605 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17232.965 grad(E)=1.249 E(BOND)=561.176 E(ANGL)=222.474 | | E(DIHE)=2248.612 E(IMPR)=84.027 E(VDW )=1413.419 E(ELEC)=-21793.883 | | E(HARM)=0.000 E(CDIH)=8.607 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.945 grad(E)=0.955 E(BOND)=561.338 E(ANGL)=222.016 | | E(DIHE)=2248.517 E(IMPR)=83.788 E(VDW )=1414.433 E(ELEC)=-21797.100 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=22.521 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17236.305 grad(E)=1.283 E(BOND)=561.709 E(ANGL)=221.982 | | E(DIHE)=2248.483 E(IMPR)=84.218 E(VDW )=1414.959 E(ELEC)=-21798.664 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=22.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17238.611 grad(E)=1.795 E(BOND)=562.208 E(ANGL)=222.252 | | E(DIHE)=2248.379 E(IMPR)=84.865 E(VDW )=1416.621 E(ELEC)=-21803.852 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=22.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17238.854 grad(E)=1.337 E(BOND)=561.945 E(ANGL)=222.096 | | E(DIHE)=2248.400 E(IMPR)=84.193 E(VDW )=1416.211 E(ELEC)=-21802.630 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=22.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.057 grad(E)=0.972 E(BOND)=561.572 E(ANGL)=222.186 | | E(DIHE)=2248.552 E(IMPR)=83.549 E(VDW )=1417.546 E(ELEC)=-21806.315 | | E(HARM)=0.000 E(CDIH)=8.579 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17242.283 grad(E)=1.222 E(BOND)=561.662 E(ANGL)=222.370 | | E(DIHE)=2248.613 E(IMPR)=83.783 E(VDW )=1418.034 E(ELEC)=-21807.581 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=22.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17245.392 grad(E)=1.180 E(BOND)=560.340 E(ANGL)=221.841 | | E(DIHE)=2248.552 E(IMPR)=83.362 E(VDW )=1419.675 E(ELEC)=-21809.887 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=22.189 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17245.411 grad(E)=1.277 E(BOND)=560.288 E(ANGL)=221.841 | | E(DIHE)=2248.549 E(IMPR)=83.452 E(VDW )=1419.824 E(ELEC)=-21810.085 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=22.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17246.859 grad(E)=1.818 E(BOND)=559.359 E(ANGL)=221.077 | | E(DIHE)=2248.133 E(IMPR)=84.564 E(VDW )=1421.802 E(ELEC)=-21812.435 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=22.150 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17247.447 grad(E)=1.096 E(BOND)=559.487 E(ANGL)=221.216 | | E(DIHE)=2248.271 E(IMPR)=83.446 E(VDW )=1421.089 E(ELEC)=-21811.617 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=22.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17249.301 grad(E)=0.886 E(BOND)=559.094 E(ANGL)=220.745 | | E(DIHE)=2248.164 E(IMPR)=83.304 E(VDW )=1422.138 E(ELEC)=-21813.355 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=22.135 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17249.407 grad(E)=1.105 E(BOND)=559.087 E(ANGL)=220.674 | | E(DIHE)=2248.135 E(IMPR)=83.512 E(VDW )=1422.464 E(ELEC)=-21813.879 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=22.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17250.922 grad(E)=1.227 E(BOND)=559.589 E(ANGL)=220.782 | | E(DIHE)=2248.226 E(IMPR)=83.388 E(VDW )=1424.017 E(ELEC)=-21817.377 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=22.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17251.004 grad(E)=0.979 E(BOND)=559.434 E(ANGL)=220.721 | | E(DIHE)=2248.207 E(IMPR)=83.163 E(VDW )=1423.724 E(ELEC)=-21816.731 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=22.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17252.917 grad(E)=0.694 E(BOND)=559.876 E(ANGL)=220.731 | | E(DIHE)=2248.181 E(IMPR)=82.774 E(VDW )=1424.801 E(ELEC)=-21819.613 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=22.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-17253.642 grad(E)=0.980 E(BOND)=560.822 E(ANGL)=221.058 | | E(DIHE)=2248.164 E(IMPR)=82.858 E(VDW )=1426.031 E(ELEC)=-21822.785 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=21.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-17255.937 grad(E)=1.293 E(BOND)=561.325 E(ANGL)=220.468 | | E(DIHE)=2248.144 E(IMPR)=83.104 E(VDW )=1428.368 E(ELEC)=-21827.494 | | E(HARM)=0.000 E(CDIH)=8.245 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17255.976 grad(E)=1.139 E(BOND)=561.186 E(ANGL)=220.478 | | E(DIHE)=2248.143 E(IMPR)=82.931 E(VDW )=1428.091 E(ELEC)=-21826.955 | | E(HARM)=0.000 E(CDIH)=8.235 E(NCS )=0.000 E(NOE )=21.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17257.115 grad(E)=1.568 E(BOND)=561.638 E(ANGL)=220.188 | | E(DIHE)=2248.232 E(IMPR)=83.285 E(VDW )=1430.415 E(ELEC)=-21830.978 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=21.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17257.520 grad(E)=0.962 E(BOND)=561.341 E(ANGL)=220.195 | | E(DIHE)=2248.198 E(IMPR)=82.636 E(VDW )=1429.612 E(ELEC)=-21829.616 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=21.856 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.096 grad(E)=0.661 E(BOND)=561.304 E(ANGL)=220.031 | | E(DIHE)=2248.169 E(IMPR)=82.504 E(VDW )=1430.852 E(ELEC)=-21831.942 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=21.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17259.454 grad(E)=0.905 E(BOND)=561.522 E(ANGL)=220.053 | | E(DIHE)=2248.155 E(IMPR)=82.792 E(VDW )=1431.813 E(ELEC)=-21833.697 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=21.778 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17261.122 grad(E)=1.071 E(BOND)=562.277 E(ANGL)=220.085 | | E(DIHE)=2248.100 E(IMPR)=83.194 E(VDW )=1433.940 E(ELEC)=-21838.528 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=21.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17261.123 grad(E)=1.044 E(BOND)=562.249 E(ANGL)=220.078 | | E(DIHE)=2248.101 E(IMPR)=83.158 E(VDW )=1433.885 E(ELEC)=-21838.407 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=21.707 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17262.595 grad(E)=1.088 E(BOND)=562.988 E(ANGL)=220.131 | | E(DIHE)=2248.053 E(IMPR)=83.516 E(VDW )=1436.030 E(ELEC)=-21843.158 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=21.651 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17262.616 grad(E)=0.967 E(BOND)=562.877 E(ANGL)=220.104 | | E(DIHE)=2248.057 E(IMPR)=83.367 E(VDW )=1435.801 E(ELEC)=-21842.660 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=21.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17264.109 grad(E)=0.823 E(BOND)=562.793 E(ANGL)=219.933 | | E(DIHE)=2247.963 E(IMPR)=83.295 E(VDW )=1437.498 E(ELEC)=-21845.506 | | E(HARM)=0.000 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=21.640 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17264.150 grad(E)=0.967 E(BOND)=562.833 E(ANGL)=219.936 | | E(DIHE)=2247.945 E(IMPR)=83.430 E(VDW )=1437.839 E(ELEC)=-21846.067 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=21.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17265.485 grad(E)=1.020 E(BOND)=562.142 E(ANGL)=219.605 | | E(DIHE)=2247.811 E(IMPR)=83.477 E(VDW )=1440.002 E(ELEC)=-21848.451 | | E(HARM)=0.000 E(CDIH)=8.266 E(NCS )=0.000 E(NOE )=21.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.508 grad(E)=0.896 E(BOND)=562.191 E(ANGL)=219.619 | | E(DIHE)=2247.825 E(IMPR)=83.356 E(VDW )=1439.750 E(ELEC)=-21848.178 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=21.660 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.069 grad(E)=0.612 E(BOND)=561.551 E(ANGL)=219.189 | | E(DIHE)=2247.733 E(IMPR)=83.181 E(VDW )=1441.510 E(ELEC)=-21850.153 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=21.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17267.271 grad(E)=0.805 E(BOND)=561.398 E(ANGL)=219.086 | | E(DIHE)=2247.690 E(IMPR)=83.355 E(VDW )=1442.429 E(ELEC)=-21851.161 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=21.748 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17268.648 grad(E)=0.913 E(BOND)=561.635 E(ANGL)=218.980 | | E(DIHE)=2247.610 E(IMPR)=83.576 E(VDW )=1444.697 E(ELEC)=-21855.156 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=21.840 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17268.650 grad(E)=0.886 E(BOND)=561.617 E(ANGL)=218.976 | | E(DIHE)=2247.612 E(IMPR)=83.548 E(VDW )=1444.629 E(ELEC)=-21855.039 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=21.837 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.735 grad(E)=0.976 E(BOND)=562.069 E(ANGL)=219.341 | | E(DIHE)=2247.611 E(IMPR)=83.620 E(VDW )=1446.962 E(ELEC)=-21859.436 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=21.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17269.787 grad(E)=0.790 E(BOND)=561.943 E(ANGL)=219.244 | | E(DIHE)=2247.610 E(IMPR)=83.456 E(VDW )=1446.548 E(ELEC)=-21858.666 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=21.908 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.993 grad(E)=0.600 E(BOND)=561.704 E(ANGL)=219.215 | | E(DIHE)=2247.500 E(IMPR)=83.411 E(VDW )=1448.163 E(ELEC)=-21860.992 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=21.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17271.148 grad(E)=0.811 E(BOND)=561.710 E(ANGL)=219.286 | | E(DIHE)=2247.449 E(IMPR)=83.602 E(VDW )=1448.997 E(ELEC)=-21862.173 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=21.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17272.143 grad(E)=1.125 E(BOND)=561.403 E(ANGL)=218.992 | | E(DIHE)=2247.351 E(IMPR)=84.053 E(VDW )=1451.505 E(ELEC)=-21865.408 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=22.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17272.221 grad(E)=0.870 E(BOND)=561.418 E(ANGL)=219.017 | | E(DIHE)=2247.370 E(IMPR)=83.767 E(VDW )=1450.967 E(ELEC)=-21864.724 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=22.027 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.422 grad(E)=0.734 E(BOND)=561.435 E(ANGL)=218.977 | | E(DIHE)=2247.459 E(IMPR)=83.507 E(VDW )=1452.939 E(ELEC)=-21867.749 | | E(HARM)=0.000 E(CDIH)=7.928 E(NCS )=0.000 E(NOE )=22.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.439 grad(E)=0.825 E(BOND)=561.469 E(ANGL)=218.996 | | E(DIHE)=2247.472 E(IMPR)=83.554 E(VDW )=1453.209 E(ELEC)=-21868.157 | | E(HARM)=0.000 E(CDIH)=7.928 E(NCS )=0.000 E(NOE )=22.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.446 grad(E)=0.888 E(BOND)=562.109 E(ANGL)=219.344 | | E(DIHE)=2247.539 E(IMPR)=83.338 E(VDW )=1455.225 E(ELEC)=-21872.063 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=22.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.453 grad(E)=0.821 E(BOND)=562.046 E(ANGL)=219.308 | | E(DIHE)=2247.533 E(IMPR)=83.303 E(VDW )=1455.075 E(ELEC)=-21871.776 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=22.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.474 grad(E)=0.687 E(BOND)=562.891 E(ANGL)=219.757 | | E(DIHE)=2247.451 E(IMPR)=83.255 E(VDW )=1457.002 E(ELEC)=-21875.884 | | E(HARM)=0.000 E(CDIH)=7.918 E(NCS )=0.000 E(NOE )=22.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.475 grad(E)=0.698 E(BOND)=562.907 E(ANGL)=219.766 | | E(DIHE)=2247.450 E(IMPR)=83.263 E(VDW )=1457.033 E(ELEC)=-21875.949 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=22.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.439 grad(E)=0.586 E(BOND)=563.157 E(ANGL)=219.767 | | E(DIHE)=2247.476 E(IMPR)=83.086 E(VDW )=1458.513 E(ELEC)=-21878.437 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=22.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17276.538 grad(E)=0.786 E(BOND)=563.356 E(ANGL)=219.817 | | E(DIHE)=2247.491 E(IMPR)=83.176 E(VDW )=1459.175 E(ELEC)=-21879.534 | | E(HARM)=0.000 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=22.119 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.354 grad(E)=0.972 E(BOND)=563.479 E(ANGL)=219.321 | | E(DIHE)=2247.664 E(IMPR)=83.254 E(VDW )=1461.198 E(ELEC)=-21882.167 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=22.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17277.401 grad(E)=0.773 E(BOND)=563.422 E(ANGL)=219.390 | | E(DIHE)=2247.630 E(IMPR)=83.104 E(VDW )=1460.811 E(ELEC)=-21881.670 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=22.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.535 grad(E)=0.519 E(BOND)=563.330 E(ANGL)=218.848 | | E(DIHE)=2247.633 E(IMPR)=82.976 E(VDW )=1462.307 E(ELEC)=-21883.521 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=22.083 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17278.702 grad(E)=0.683 E(BOND)=563.411 E(ANGL)=218.643 | | E(DIHE)=2247.640 E(IMPR)=83.103 E(VDW )=1463.155 E(ELEC)=-21884.548 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=22.074 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17279.918 grad(E)=0.612 E(BOND)=563.629 E(ANGL)=218.671 | | E(DIHE)=2247.613 E(IMPR)=83.066 E(VDW )=1464.996 E(ELEC)=-21887.698 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=22.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17279.968 grad(E)=0.744 E(BOND)=563.765 E(ANGL)=218.735 | | E(DIHE)=2247.608 E(IMPR)=83.146 E(VDW )=1465.460 E(ELEC)=-21888.477 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=22.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17280.149 grad(E)=1.533 E(BOND)=564.193 E(ANGL)=219.400 | | E(DIHE)=2247.609 E(IMPR)=83.792 E(VDW )=1467.830 E(ELEC)=-21892.742 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=21.959 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17280.650 grad(E)=0.751 E(BOND)=563.919 E(ANGL)=219.037 | | E(DIHE)=2247.606 E(IMPR)=83.060 E(VDW )=1466.727 E(ELEC)=-21890.777 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=21.993 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.542 grad(E)=0.521 E(BOND)=563.836 E(ANGL)=219.247 | | E(DIHE)=2247.579 E(IMPR)=82.791 E(VDW )=1468.016 E(ELEC)=-21892.768 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=21.933 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17281.636 grad(E)=0.676 E(BOND)=563.891 E(ANGL)=219.393 | | E(DIHE)=2247.569 E(IMPR)=82.811 E(VDW )=1468.597 E(ELEC)=-21893.652 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=21.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.350 grad(E)=0.764 E(BOND)=563.572 E(ANGL)=219.219 | | E(DIHE)=2247.447 E(IMPR)=82.762 E(VDW )=1470.110 E(ELEC)=-21895.158 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=21.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17282.358 grad(E)=0.689 E(BOND)=563.589 E(ANGL)=219.227 | | E(DIHE)=2247.458 E(IMPR)=82.716 E(VDW )=1469.966 E(ELEC)=-21895.016 | | E(HARM)=0.000 E(CDIH)=7.865 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.247 grad(E)=0.518 E(BOND)=563.226 E(ANGL)=218.865 | | E(DIHE)=2247.351 E(IMPR)=82.597 E(VDW )=1471.373 E(ELEC)=-21896.283 | | E(HARM)=0.000 E(CDIH)=7.857 E(NCS )=0.000 E(NOE )=21.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17283.296 grad(E)=0.641 E(BOND)=563.176 E(ANGL)=218.799 | | E(DIHE)=2247.321 E(IMPR)=82.662 E(VDW )=1471.800 E(ELEC)=-21896.660 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=21.746 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17284.188 grad(E)=0.653 E(BOND)=563.266 E(ANGL)=218.873 | | E(DIHE)=2247.310 E(IMPR)=82.518 E(VDW )=1473.365 E(ELEC)=-21899.035 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=21.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.197 grad(E)=0.719 E(BOND)=563.296 E(ANGL)=218.894 | | E(DIHE)=2247.309 E(IMPR)=82.552 E(VDW )=1473.533 E(ELEC)=-21899.286 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=21.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.892 grad(E)=0.850 E(BOND)=563.908 E(ANGL)=219.310 | | E(DIHE)=2247.314 E(IMPR)=82.466 E(VDW )=1475.311 E(ELEC)=-21902.648 | | E(HARM)=0.000 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.930 grad(E)=0.679 E(BOND)=563.764 E(ANGL)=219.211 | | E(DIHE)=2247.312 E(IMPR)=82.375 E(VDW )=1474.978 E(ELEC)=-21902.025 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=21.603 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.753 grad(E)=0.508 E(BOND)=564.160 E(ANGL)=219.340 | | E(DIHE)=2247.270 E(IMPR)=82.294 E(VDW )=1476.279 E(ELEC)=-21904.515 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=21.555 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17285.811 grad(E)=0.643 E(BOND)=564.351 E(ANGL)=219.421 | | E(DIHE)=2247.257 E(IMPR)=82.392 E(VDW )=1476.736 E(ELEC)=-21905.377 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=21.538 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17286.674 grad(E)=0.624 E(BOND)=564.362 E(ANGL)=219.110 | | E(DIHE)=2247.247 E(IMPR)=82.598 E(VDW )=1478.328 E(ELEC)=-21907.637 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=21.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17286.682 grad(E)=0.685 E(BOND)=564.383 E(ANGL)=219.092 | | E(DIHE)=2247.246 E(IMPR)=82.662 E(VDW )=1478.494 E(ELEC)=-21907.870 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=21.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17287.289 grad(E)=0.898 E(BOND)=564.245 E(ANGL)=218.807 | | E(DIHE)=2247.331 E(IMPR)=82.831 E(VDW )=1480.378 E(ELEC)=-21910.116 | | E(HARM)=0.000 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=21.448 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17287.350 grad(E)=0.671 E(BOND)=564.243 E(ANGL)=218.849 | | E(DIHE)=2247.311 E(IMPR)=82.654 E(VDW )=1479.937 E(ELEC)=-21909.596 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=21.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.102 grad(E)=0.596 E(BOND)=564.250 E(ANGL)=218.674 | | E(DIHE)=2247.262 E(IMPR)=82.646 E(VDW )=1481.393 E(ELEC)=-21911.551 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=21.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17288.124 grad(E)=0.705 E(BOND)=564.283 E(ANGL)=218.657 | | E(DIHE)=2247.253 E(IMPR)=82.718 E(VDW )=1481.695 E(ELEC)=-21911.950 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=21.440 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.808 grad(E)=0.751 E(BOND)=564.721 E(ANGL)=218.577 | | E(DIHE)=2247.124 E(IMPR)=82.925 E(VDW )=1483.508 E(ELEC)=-21914.864 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=21.439 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17288.817 grad(E)=0.668 E(BOND)=564.662 E(ANGL)=218.577 | | E(DIHE)=2247.137 E(IMPR)=82.849 E(VDW )=1483.318 E(ELEC)=-21914.561 | | E(HARM)=0.000 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=21.439 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.690 grad(E)=0.453 E(BOND)=564.960 E(ANGL)=218.645 | | E(DIHE)=2247.175 E(IMPR)=82.681 E(VDW )=1484.725 E(ELEC)=-21917.039 | | E(HARM)=0.000 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=21.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.858 grad(E)=0.610 E(BOND)=565.292 E(ANGL)=218.780 | | E(DIHE)=2247.203 E(IMPR)=82.734 E(VDW )=1485.680 E(ELEC)=-21918.695 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=21.449 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17290.520 grad(E)=0.887 E(BOND)=564.646 E(ANGL)=218.807 | | E(DIHE)=2247.213 E(IMPR)=82.697 E(VDW )=1487.487 E(ELEC)=-21920.478 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=21.448 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17290.559 grad(E)=0.708 E(BOND)=564.736 E(ANGL)=218.778 | | E(DIHE)=2247.210 E(IMPR)=82.603 E(VDW )=1487.138 E(ELEC)=-21920.138 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=21.448 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17291.274 grad(E)=0.522 E(BOND)=563.997 E(ANGL)=218.794 | | E(DIHE)=2247.070 E(IMPR)=82.371 E(VDW )=1488.556 E(ELEC)=-21921.215 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=21.446 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17291.275 grad(E)=0.532 E(BOND)=563.985 E(ANGL)=218.797 | | E(DIHE)=2247.067 E(IMPR)=82.373 E(VDW )=1488.585 E(ELEC)=-21921.236 | | E(HARM)=0.000 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=21.446 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17291.872 grad(E)=0.408 E(BOND)=563.790 E(ANGL)=218.731 | | E(DIHE)=2246.996 E(IMPR)=82.301 E(VDW )=1489.340 E(ELEC)=-21922.209 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=21.448 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.043 grad(E)=0.608 E(BOND)=563.736 E(ANGL)=218.743 | | E(DIHE)=2246.936 E(IMPR)=82.386 E(VDW )=1490.023 E(ELEC)=-21923.075 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=21.451 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17292.386 grad(E)=1.020 E(BOND)=564.138 E(ANGL)=218.960 | | E(DIHE)=2246.917 E(IMPR)=82.647 E(VDW )=1491.452 E(ELEC)=-21925.688 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=21.478 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17292.538 grad(E)=0.620 E(BOND)=563.954 E(ANGL)=218.853 | | E(DIHE)=2246.922 E(IMPR)=82.359 E(VDW )=1490.940 E(ELEC)=-21924.759 | | E(HARM)=0.000 E(CDIH)=7.726 E(NCS )=0.000 E(NOE )=21.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.158 grad(E)=0.469 E(BOND)=564.216 E(ANGL)=219.025 | | E(DIHE)=2246.893 E(IMPR)=82.333 E(VDW )=1491.802 E(ELEC)=-21926.587 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=21.499 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17293.201 grad(E)=0.592 E(BOND)=564.348 E(ANGL)=219.111 | | E(DIHE)=2246.885 E(IMPR)=82.415 E(VDW )=1492.100 E(ELEC)=-21927.208 | | E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=21.510 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.812 grad(E)=0.620 E(BOND)=564.399 E(ANGL)=218.997 | | E(DIHE)=2246.771 E(IMPR)=82.392 E(VDW )=1493.090 E(ELEC)=-21928.618 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17293.812 grad(E)=0.626 E(BOND)=564.401 E(ANGL)=218.997 | | E(DIHE)=2246.770 E(IMPR)=82.395 E(VDW )=1493.100 E(ELEC)=-21928.633 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17294.377 grad(E)=0.609 E(BOND)=564.340 E(ANGL)=218.475 | | E(DIHE)=2246.774 E(IMPR)=82.342 E(VDW )=1494.113 E(ELEC)=-21929.660 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=21.603 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17294.380 grad(E)=0.565 E(BOND)=564.336 E(ANGL)=218.506 | | E(DIHE)=2246.773 E(IMPR)=82.319 E(VDW )=1494.041 E(ELEC)=-21929.587 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=21.600 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17294.976 grad(E)=0.451 E(BOND)=564.355 E(ANGL)=217.960 | | E(DIHE)=2246.902 E(IMPR)=82.226 E(VDW )=1494.805 E(ELEC)=-21930.521 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=21.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17295.031 grad(E)=0.592 E(BOND)=564.411 E(ANGL)=217.768 | | E(DIHE)=2246.957 E(IMPR)=82.288 E(VDW )=1495.120 E(ELEC)=-21930.901 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=21.643 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17295.504 grad(E)=0.729 E(BOND)=564.799 E(ANGL)=217.660 | | E(DIHE)=2247.001 E(IMPR)=82.429 E(VDW )=1496.178 E(ELEC)=-21932.883 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=21.675 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17295.542 grad(E)=0.559 E(BOND)=564.690 E(ANGL)=217.666 | | E(DIHE)=2246.990 E(IMPR)=82.306 E(VDW )=1495.949 E(ELEC)=-21932.459 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=21.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17296.148 grad(E)=0.375 E(BOND)=565.011 E(ANGL)=218.001 | | E(DIHE)=2246.933 E(IMPR)=82.292 E(VDW )=1496.657 E(ELEC)=-21934.323 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=21.684 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17296.221 grad(E)=0.487 E(BOND)=565.241 E(ANGL)=218.211 | | E(DIHE)=2246.906 E(IMPR)=82.375 E(VDW )=1497.007 E(ELEC)=-21935.232 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=21.692 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17296.833 grad(E)=0.506 E(BOND)=565.152 E(ANGL)=218.040 | | E(DIHE)=2246.979 E(IMPR)=82.371 E(VDW )=1497.751 E(ELEC)=-21936.431 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=21.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17296.856 grad(E)=0.614 E(BOND)=565.165 E(ANGL)=218.023 | | E(DIHE)=2246.997 E(IMPR)=82.426 E(VDW )=1497.927 E(ELEC)=-21936.710 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=21.710 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.230 grad(E)=0.811 E(BOND)=564.944 E(ANGL)=217.712 | | E(DIHE)=2247.211 E(IMPR)=82.296 E(VDW )=1498.783 E(ELEC)=-21937.570 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=21.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17297.306 grad(E)=0.545 E(BOND)=564.979 E(ANGL)=217.781 | | E(DIHE)=2247.147 E(IMPR)=82.206 E(VDW )=1498.531 E(ELEC)=-21937.321 | | E(HARM)=0.000 E(CDIH)=7.651 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.786 grad(E)=0.429 E(BOND)=564.716 E(ANGL)=217.570 | | E(DIHE)=2247.191 E(IMPR)=82.062 E(VDW )=1498.959 E(ELEC)=-21937.660 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=21.723 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17297.854 grad(E)=0.592 E(BOND)=564.620 E(ANGL)=217.485 | | E(DIHE)=2247.216 E(IMPR)=82.090 E(VDW )=1499.195 E(ELEC)=-21937.843 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=21.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17298.342 grad(E)=0.554 E(BOND)=564.555 E(ANGL)=217.474 | | E(DIHE)=2247.121 E(IMPR)=82.126 E(VDW )=1499.835 E(ELEC)=-21938.805 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=21.723 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17298.348 grad(E)=0.496 E(BOND)=564.551 E(ANGL)=217.467 | | E(DIHE)=2247.130 E(IMPR)=82.089 E(VDW )=1499.770 E(ELEC)=-21938.710 | | E(HARM)=0.000 E(CDIH)=7.631 E(NCS )=0.000 E(NOE )=21.723 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17298.836 grad(E)=0.360 E(BOND)=564.647 E(ANGL)=217.580 | | E(DIHE)=2247.165 E(IMPR)=82.045 E(VDW )=1500.144 E(ELEC)=-21939.740 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=21.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17298.934 grad(E)=0.503 E(BOND)=564.786 E(ANGL)=217.704 | | E(DIHE)=2247.191 E(IMPR)=82.122 E(VDW )=1500.408 E(ELEC)=-21940.451 | | E(HARM)=0.000 E(CDIH)=7.594 E(NCS )=0.000 E(NOE )=21.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17299.326 grad(E)=0.749 E(BOND)=564.980 E(ANGL)=217.467 | | E(DIHE)=2247.241 E(IMPR)=82.392 E(VDW )=1500.916 E(ELEC)=-21941.649 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=21.698 | | 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 =-17299.374 grad(E)=0.548 E(BOND)=564.903 E(ANGL)=217.508 | | E(DIHE)=2247.228 E(IMPR)=82.230 E(VDW )=1500.787 E(ELEC)=-21941.352 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=21.701 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17299.820 grad(E)=0.492 E(BOND)=564.797 E(ANGL)=217.061 | | E(DIHE)=2247.189 E(IMPR)=82.429 E(VDW )=1501.068 E(ELEC)=-21941.708 | | E(HARM)=0.000 E(CDIH)=7.654 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17299.820 grad(E)=0.498 E(BOND)=564.797 E(ANGL)=217.056 | | E(DIHE)=2247.188 E(IMPR)=82.435 E(VDW )=1501.072 E(ELEC)=-21941.712 | | E(HARM)=0.000 E(CDIH)=7.655 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17300.310 grad(E)=0.355 E(BOND)=564.522 E(ANGL)=216.849 | | E(DIHE)=2247.111 E(IMPR)=82.415 E(VDW )=1501.286 E(ELEC)=-21941.809 | | E(HARM)=0.000 E(CDIH)=7.637 E(NCS )=0.000 E(NOE )=21.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17300.369 grad(E)=0.469 E(BOND)=564.437 E(ANGL)=216.781 | | E(DIHE)=2247.074 E(IMPR)=82.496 E(VDW )=1501.394 E(ELEC)=-21941.853 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=21.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17300.835 grad(E)=0.569 E(BOND)=564.431 E(ANGL)=217.081 | | E(DIHE)=2247.062 E(IMPR)=82.510 E(VDW )=1501.645 E(ELEC)=-21942.791 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=21.652 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17300.836 grad(E)=0.546 E(BOND)=564.427 E(ANGL)=217.066 | | E(DIHE)=2247.063 E(IMPR)=82.499 E(VDW )=1501.635 E(ELEC)=-21942.754 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=21.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17301.213 grad(E)=0.586 E(BOND)=564.790 E(ANGL)=217.490 | | E(DIHE)=2247.018 E(IMPR)=82.432 E(VDW )=1501.880 E(ELEC)=-21944.025 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=21.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17301.227 grad(E)=0.484 E(BOND)=564.717 E(ANGL)=217.412 | | E(DIHE)=2247.024 E(IMPR)=82.394 E(VDW )=1501.840 E(ELEC)=-21943.821 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=21.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17301.618 grad(E)=0.420 E(BOND)=564.995 E(ANGL)=217.449 | | E(DIHE)=2247.018 E(IMPR)=82.324 E(VDW )=1502.019 E(ELEC)=-21944.632 | | E(HARM)=0.000 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=21.606 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17301.648 grad(E)=0.547 E(BOND)=565.121 E(ANGL)=217.479 | | E(DIHE)=2247.017 E(IMPR)=82.364 E(VDW )=1502.087 E(ELEC)=-21944.929 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=21.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17302.066 grad(E)=0.464 E(BOND)=565.363 E(ANGL)=217.252 | | E(DIHE)=2247.095 E(IMPR)=82.312 E(VDW )=1502.376 E(ELEC)=-21945.653 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17302.066 grad(E)=0.460 E(BOND)=565.360 E(ANGL)=217.253 | | E(DIHE)=2247.095 E(IMPR)=82.310 E(VDW )=1502.374 E(ELEC)=-21945.648 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17302.476 grad(E)=0.324 E(BOND)=565.207 E(ANGL)=216.982 | | E(DIHE)=2247.108 E(IMPR)=82.310 E(VDW )=1502.614 E(ELEC)=-21945.819 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=21.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17302.547 grad(E)=0.440 E(BOND)=565.167 E(ANGL)=216.849 | | E(DIHE)=2247.118 E(IMPR)=82.391 E(VDW )=1502.767 E(ELEC)=-21945.923 | | E(HARM)=0.000 E(CDIH)=7.581 E(NCS )=0.000 E(NOE )=21.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17302.893 grad(E)=0.601 E(BOND)=565.113 E(ANGL)=216.910 | | E(DIHE)=2247.079 E(IMPR)=82.373 E(VDW )=1503.103 E(ELEC)=-21946.515 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=21.471 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17302.909 grad(E)=0.489 E(BOND)=565.106 E(ANGL)=216.888 | | E(DIHE)=2247.086 E(IMPR)=82.331 E(VDW )=1503.043 E(ELEC)=-21946.411 | | E(HARM)=0.000 E(CDIH)=7.573 E(NCS )=0.000 E(NOE )=21.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17303.264 grad(E)=0.437 E(BOND)=565.254 E(ANGL)=217.193 | | E(DIHE)=2247.080 E(IMPR)=82.229 E(VDW )=1503.292 E(ELEC)=-21947.386 | | E(HARM)=0.000 E(CDIH)=7.607 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17303.264 grad(E)=0.429 E(BOND)=565.250 E(ANGL)=217.186 | | E(DIHE)=2247.080 E(IMPR)=82.226 E(VDW )=1503.287 E(ELEC)=-21947.367 | | E(HARM)=0.000 E(CDIH)=7.607 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17303.639 grad(E)=0.325 E(BOND)=565.302 E(ANGL)=217.329 | | E(DIHE)=2247.111 E(IMPR)=82.107 E(VDW )=1503.466 E(ELEC)=-21948.026 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=21.465 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17303.699 grad(E)=0.451 E(BOND)=565.378 E(ANGL)=217.444 | | E(DIHE)=2247.131 E(IMPR)=82.114 E(VDW )=1503.576 E(ELEC)=-21948.415 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=21.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17303.928 grad(E)=0.734 E(BOND)=565.102 E(ANGL)=217.370 | | E(DIHE)=2247.219 E(IMPR)=82.113 E(VDW )=1503.944 E(ELEC)=-21948.694 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=21.463 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17303.994 grad(E)=0.477 E(BOND)=565.166 E(ANGL)=217.377 | | E(DIHE)=2247.190 E(IMPR)=82.021 E(VDW )=1503.825 E(ELEC)=-21948.606 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=21.463 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.348 grad(E)=0.355 E(BOND)=564.828 E(ANGL)=217.143 | | E(DIHE)=2247.201 E(IMPR)=81.969 E(VDW )=1504.108 E(ELEC)=-21948.607 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=21.465 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17304.363 grad(E)=0.427 E(BOND)=564.763 E(ANGL)=217.098 | | E(DIHE)=2247.205 E(IMPR)=81.994 E(VDW )=1504.180 E(ELEC)=-21948.606 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=21.465 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.671 grad(E)=0.453 E(BOND)=564.637 E(ANGL)=216.864 | | E(DIHE)=2247.189 E(IMPR)=82.094 E(VDW )=1504.431 E(ELEC)=-21948.897 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=21.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17304.671 grad(E)=0.472 E(BOND)=564.635 E(ANGL)=216.855 | | E(DIHE)=2247.188 E(IMPR)=82.106 E(VDW )=1504.441 E(ELEC)=-21948.909 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=21.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.011 grad(E)=0.368 E(BOND)=564.770 E(ANGL)=216.881 | | E(DIHE)=2247.254 E(IMPR)=82.024 E(VDW )=1504.652 E(ELEC)=-21949.627 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=21.479 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17305.014 grad(E)=0.405 E(BOND)=564.793 E(ANGL)=216.890 | | E(DIHE)=2247.261 E(IMPR)=82.034 E(VDW )=1504.676 E(ELEC)=-21949.707 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=21.479 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.326 grad(E)=0.371 E(BOND)=564.922 E(ANGL)=217.109 | | E(DIHE)=2247.327 E(IMPR)=81.899 E(VDW )=1504.827 E(ELEC)=-21950.423 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=21.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17305.345 grad(E)=0.468 E(BOND)=564.980 E(ANGL)=217.189 | | E(DIHE)=2247.348 E(IMPR)=81.900 E(VDW )=1504.874 E(ELEC)=-21950.642 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=21.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.662 grad(E)=0.401 E(BOND)=565.071 E(ANGL)=217.340 | | E(DIHE)=2247.341 E(IMPR)=81.806 E(VDW )=1504.999 E(ELEC)=-21951.185 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=21.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17305.662 grad(E)=0.385 E(BOND)=565.065 E(ANGL)=217.332 | | E(DIHE)=2247.341 E(IMPR)=81.803 E(VDW )=1504.994 E(ELEC)=-21951.164 | | E(HARM)=0.000 E(CDIH)=7.503 E(NCS )=0.000 E(NOE )=21.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.977 grad(E)=0.277 E(BOND)=564.960 E(ANGL)=217.145 | | E(DIHE)=2247.337 E(IMPR)=81.735 E(VDW )=1505.032 E(ELEC)=-21951.155 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=21.455 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.066 grad(E)=0.395 E(BOND)=564.928 E(ANGL)=217.021 | | E(DIHE)=2247.336 E(IMPR)=81.747 E(VDW )=1505.069 E(ELEC)=-21951.145 | | E(HARM)=0.000 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=21.446 | | 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= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-17306.371 grad(E)=0.568 E(BOND)=565.072 E(ANGL)=216.791 | | E(DIHE)=2247.363 E(IMPR)=81.833 E(VDW )=1505.110 E(ELEC)=-21951.478 | | E(HARM)=0.000 E(CDIH)=7.503 E(NCS )=0.000 E(NOE )=21.436 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17306.390 grad(E)=0.450 E(BOND)=565.026 E(ANGL)=216.824 | | E(DIHE)=2247.357 E(IMPR)=81.770 E(VDW )=1505.101 E(ELEC)=-21951.413 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=21.438 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.671 grad(E)=0.473 E(BOND)=565.303 E(ANGL)=216.919 | | E(DIHE)=2247.278 E(IMPR)=81.876 E(VDW )=1505.130 E(ELEC)=-21952.078 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=21.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17306.676 grad(E)=0.413 E(BOND)=565.262 E(ANGL)=216.903 | | E(DIHE)=2247.287 E(IMPR)=81.841 E(VDW )=1505.126 E(ELEC)=-21952.000 | | E(HARM)=0.000 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=21.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.952 grad(E)=0.371 E(BOND)=565.403 E(ANGL)=217.108 | | E(DIHE)=2247.244 E(IMPR)=81.889 E(VDW )=1505.108 E(ELEC)=-21952.585 | | E(HARM)=0.000 E(CDIH)=7.451 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17306.958 grad(E)=0.427 E(BOND)=565.435 E(ANGL)=217.148 | | E(DIHE)=2247.238 E(IMPR)=81.921 E(VDW )=1505.105 E(ELEC)=-21952.681 | | E(HARM)=0.000 E(CDIH)=7.447 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17307.200 grad(E)=0.441 E(BOND)=565.408 E(ANGL)=217.353 | | E(DIHE)=2247.272 E(IMPR)=81.933 E(VDW )=1505.036 E(ELEC)=-21953.076 | | E(HARM)=0.000 E(CDIH)=7.449 E(NCS )=0.000 E(NOE )=21.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17307.205 grad(E)=0.384 E(BOND)=565.405 E(ANGL)=217.324 | | E(DIHE)=2247.267 E(IMPR)=81.910 E(VDW )=1505.044 E(ELEC)=-21953.028 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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> {*==========================================================================*} 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 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.508 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.208 E(NOE)= 2.173 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 1 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 4 THR HN set-j-atoms 4 THR HB R= 3.414 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 6 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.392 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.152 E(NOE)= 1.149 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.658 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 28 ========== set-i-atoms 15 SER HA set-j-atoms 78 ASP HN R= 4.033 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.049 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.159 E(NOE)= 1.269 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.111 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.161 E(NOE)= 1.295 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.666 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.146 E(NOE)= 1.069 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.508 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.208 E(NOE)= 2.173 ========== spectrum 1 restraint 224 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE2 R= 6.994 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.174 E(NOE)= 1.509 ========== spectrum 1 restraint 537 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.923 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.530 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.180 E(NOE)= 1.622 ========== spectrum 1 restraint 556 ========== set-i-atoms 17 LYS HA set-j-atoms 20 LYS HN R= 4.430 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 578 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.506 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.146 E(NOE)= 1.059 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.383 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.070 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 754 ========== set-i-atoms 48 ARG HD1 set-j-atoms 49 SER HN R= 5.630 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.130 E(NOE)= 0.841 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 16 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 16 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.181973E-01 (real) X-PLOR> X-PLOR> print threshold=$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= -154.173 Energy= 0.008 C= 1.000 Equil= -123.000 Delta= 5.173 Range= 26.000 Exponent= 2 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 1 RMS deviation= 0.921 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.921422 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.268 1.329 -0.061 0.935 250.000 ( 36 N | 36 CA ) 1.407 1.458 -0.051 0.646 250.000 ( 56 C | 57 N ) 1.273 1.329 -0.056 0.787 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188152E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 HN | 4 N | 4 CA ) 113.906 119.237 -5.331 0.433 50.000 ( 14 HN | 14 N | 14 CA ) 113.422 119.237 -5.814 0.515 50.000 ( 14 N | 14 CA | 14 C ) 105.148 111.140 -5.992 2.734 250.000 ( 13 C | 14 N | 14 HN ) 125.244 119.249 5.995 0.547 50.000 ( 21 CB | 21 OG | 21 HG ) 103.564 109.497 -5.933 0.536 50.000 ( 35 N | 35 CA | 35 C ) 106.418 111.908 -5.490 2.295 250.000 ( 49 CB | 49 OG | 49 HG ) 104.374 109.497 -5.122 0.400 50.000 ( 56 N | 56 CA | 56 C ) 104.752 111.140 -6.388 3.108 250.000 ( 56 CD | 56 CE | 56 HE2 ) 115.412 108.724 6.688 0.681 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.978 120.002 -5.024 0.384 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.568 120.002 -5.434 0.450 50.000 ( 63 N | 63 CA | 63 C ) 106.118 111.140 -5.021 1.920 250.000 ( 89 HN | 89 N | 89 CA ) 113.367 119.237 -5.870 0.525 50.000 ( 89 N | 89 CA | 89 C ) 105.899 111.140 -5.241 2.092 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.056 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05558 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) -174.247 180.000 -5.753 1.008 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.401 180.000 5.599 0.955 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.180 180.000 8.820 2.370 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -173.822 180.000 -6.178 1.163 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 166.105 180.000 13.895 5.881 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -174.904 180.000 -5.096 0.791 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 167.094 180.000 12.906 5.074 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -171.640 180.000 -8.360 2.129 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 174.237 180.000 5.763 1.012 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.895 180.000 -6.105 1.135 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.341 180.000 6.659 1.351 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.326 180.000 -5.674 0.981 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 169.164 180.000 10.836 3.577 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.905 180.000 -8.095 1.996 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.466 180.000 -6.534 1.300 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.895 180.000 -9.105 2.525 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.343 180.000 -6.657 1.350 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.833 180.000 -5.167 0.813 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 172.932 180.000 7.068 1.522 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.231 180.000 -5.769 1.014 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.000 180.000 6.000 1.097 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.529 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.52940 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3150 atoms have been selected out of 4827 SELRPN: 3150 atoms have been selected out of 4827 SELRPN: 3150 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4827 SELRPN: 1677 atoms have been selected out of 4827 SELRPN: 1677 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9450 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17496.925 grad(E)=2.733 E(BOND)=565.405 E(ANGL)=106.214 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1505.044 E(ELEC)=-21953.028 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.5090 ----------------------- | Etotal =10968.106 grad(E)=134.186 E(BOND)=9537.624 E(ANGL)=17784.576 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=2203.982 E(ELEC)=-20837.516 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0009 ----------------------- | Etotal =-17497.012 grad(E)=2.737 E(BOND)=564.208 E(ANGL)=105.529 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1504.938 E(ELEC)=-21951.127 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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 =-17497.157 grad(E)=2.735 E(BOND)=564.274 E(ANGL)=105.770 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1504.802 E(ELEC)=-21951.442 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0007 ----------------------- | Etotal =-17497.273 grad(E)=2.740 E(BOND)=564.512 E(ANGL)=106.311 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1504.540 E(ELEC)=-21952.076 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0008 ----------------------- | Etotal =-17497.675 grad(E)=2.736 E(BOND)=564.454 E(ANGL)=106.423 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1504.042 E(ELEC)=-21952.034 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0009 ----------------------- | Etotal =-17497.837 grad(E)=2.741 E(BOND)=564.589 E(ANGL)=106.588 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1503.524 E(ELEC)=-21951.978 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0016 ----------------------- | Etotal =-17497.743 grad(E)=2.797 E(BOND)=562.284 E(ANGL)=103.827 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1502.735 E(ELEC)=-21946.028 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0007 ----------------------- | Etotal =-17498.097 grad(E)=2.743 E(BOND)=563.403 E(ANGL)=105.159 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1503.135 E(ELEC)=-21949.235 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0006 ----------------------- | Etotal =-17498.236 grad(E)=2.739 E(BOND)=566.258 E(ANGL)=106.601 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1502.931 E(ELEC)=-21953.467 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= -0.0002 ----------------------- | Etotal =-17498.275 grad(E)=2.734 E(BOND)=565.310 E(ANGL)=106.108 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1502.992 E(ELEC)=-21952.124 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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 =-17498.336 grad(E)=2.734 E(BOND)=565.363 E(ANGL)=106.173 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1502.931 E(ELEC)=-21952.242 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0035 ----------------------- | Etotal =-17498.720 grad(E)=2.740 E(BOND)=565.917 E(ANGL)=106.808 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1502.411 E(ELEC)=-21953.296 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0027 ----------------------- | Etotal =-17498.808 grad(E)=2.755 E(BOND)=566.440 E(ANGL)=107.350 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1502.049 E(ELEC)=-21954.087 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0006 ----------------------- | Etotal =-17499.079 grad(E)=2.755 E(BOND)=563.428 E(ANGL)=105.113 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1501.117 E(ELEC)=-21948.177 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= -0.0002 ----------------------- | Etotal =-17499.166 grad(E)=2.740 E(BOND)=564.378 E(ANGL)=105.747 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1501.404 E(ELEC)=-21950.134 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0004 ----------------------- | Etotal =-17499.327 grad(E)=2.734 E(BOND)=564.495 E(ANGL)=105.917 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1501.199 E(ELEC)=-21950.378 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0002 ----------------------- | Etotal =-17499.345 grad(E)=2.734 E(BOND)=564.595 E(ANGL)=106.001 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1501.108 E(ELEC)=-21950.489 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0006 ----------------------- | Etotal =-17499.418 grad(E)=2.734 E(BOND)=564.891 E(ANGL)=106.205 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1500.984 E(ELEC)=-21950.938 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0027 ----------------------- | Etotal =-17499.572 grad(E)=2.745 E(BOND)=566.374 E(ANGL)=107.233 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1500.415 E(ELEC)=-21953.034 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0004 ----------------------- | Etotal =-17499.826 grad(E)=2.738 E(BOND)=565.214 E(ANGL)=106.009 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1499.731 E(ELEC)=-21950.220 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0001 ----------------------- | Etotal =-17499.830 grad(E)=2.740 E(BOND)=565.059 E(ANGL)=105.851 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1499.635 E(ELEC)=-21949.815 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0005 ----------------------- | Etotal =-17500.073 grad(E)=2.736 E(BOND)=564.775 E(ANGL)=105.708 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1499.155 E(ELEC)=-21949.150 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0009 ----------------------- | Etotal =-17500.244 grad(E)=2.739 E(BOND)=564.435 E(ANGL)=105.499 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1498.324 E(ELEC)=-21947.942 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0014 ----------------------- | Etotal =-17500.036 grad(E)=2.766 E(BOND)=566.813 E(ANGL)=108.062 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1497.180 E(ELEC)=-21951.531 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17500.383 grad(E)=2.735 E(BOND)=565.221 E(ANGL)=106.427 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1497.870 E(ELEC)=-21949.341 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0005 ----------------------- | Etotal =-17500.438 grad(E)=2.736 E(BOND)=564.241 E(ANGL)=105.826 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1497.584 E(ELEC)=-21947.529 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0000 ----------------------- | Etotal =-17500.438 grad(E)=2.736 E(BOND)=564.221 E(ANGL)=105.814 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1497.578 E(ELEC)=-21947.490 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0004 ----------------------- | Etotal =-17500.540 grad(E)=2.735 E(BOND)=564.144 E(ANGL)=105.827 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1497.291 E(ELEC)=-21947.241 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0029 ----------------------- | Etotal =-17500.900 grad(E)=2.742 E(BOND)=563.820 E(ANGL)=105.976 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1495.197 E(ELEC)=-21945.333 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0011 ----------------------- | Etotal =-17501.131 grad(E)=2.743 E(BOND)=564.472 E(ANGL)=106.598 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1493.285 E(ELEC)=-21944.925 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= -0.0004 ----------------------- | Etotal =-17501.209 grad(E)=2.736 E(BOND)=564.149 E(ANGL)=106.367 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1493.906 E(ELEC)=-21945.070 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0008 ----------------------- | Etotal =-17501.167 grad(E)=2.749 E(BOND)=563.411 E(ANGL)=105.552 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1493.487 E(ELEC)=-21943.057 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0003 ----------------------- | Etotal =-17501.251 grad(E)=2.734 E(BOND)=563.830 E(ANGL)=105.983 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1493.731 E(ELEC)=-21944.234 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0003 ----------------------- | Etotal =-17501.291 grad(E)=2.734 E(BOND)=564.071 E(ANGL)=105.951 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1493.664 E(ELEC)=-21944.418 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0028 ----------------------- | Etotal =-17501.560 grad(E)=2.735 E(BOND)=566.312 E(ANGL)=105.676 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1493.075 E(ELEC)=-21946.063 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0030 ----------------------- | Etotal =-17501.656 grad(E)=2.740 E(BOND)=568.794 E(ANGL)=105.410 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1492.479 E(ELEC)=-21947.778 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0014 ----------------------- | Etotal =-17501.728 grad(E)=2.768 E(BOND)=567.983 E(ANGL)=106.614 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1491.255 E(ELEC)=-21947.019 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= -0.0006 ----------------------- | Etotal =-17501.878 grad(E)=2.742 E(BOND)=568.264 E(ANGL)=105.992 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1491.794 E(ELEC)=-21947.368 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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= 0.0006 ----------------------- | Etotal =-17502.010 grad(E)=2.741 E(BOND)=564.526 E(ANGL)=106.125 | | E(DIHE)=2247.267 E(IMPR)=3.299 E(VDW )=1490.938 E(ELEC)=-21943.038 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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 4827 X-PLOR> vector do (refx=x) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14481 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 651832 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 =-19299.824 grad(E)=2.466 E(BOND)=564.526 E(ANGL)=106.125 | | E(DIHE)=449.453 E(IMPR)=3.299 E(VDW )=1490.938 E(ELEC)=-21943.038 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=21.425 | | 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 =-19308.967 grad(E)=2.088 E(BOND)=560.606 E(ANGL)=106.907 | | E(DIHE)=449.521 E(IMPR)=3.429 E(VDW )=1489.333 E(ELEC)=-21946.249 | | E(HARM)=0.011 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=21.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19329.128 grad(E)=2.477 E(BOND)=555.378 E(ANGL)=116.712 | | E(DIHE)=449.929 E(IMPR)=4.251 E(VDW )=1482.002 E(ELEC)=-21961.751 | | E(HARM)=0.368 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=20.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19353.419 grad(E)=2.291 E(BOND)=547.764 E(ANGL)=133.810 | | E(DIHE)=450.014 E(IMPR)=6.322 E(VDW )=1473.628 E(ELEC)=-21988.750 | | E(HARM)=1.637 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=17.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19354.106 grad(E)=1.913 E(BOND)=545.976 E(ANGL)=130.549 | | E(DIHE)=449.992 E(IMPR)=5.968 E(VDW )=1474.710 E(ELEC)=-21984.904 | | E(HARM)=1.389 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=18.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19375.141 grad(E)=1.528 E(BOND)=542.420 E(ANGL)=134.673 | | E(DIHE)=450.341 E(IMPR)=7.731 E(VDW )=1466.344 E(ELEC)=-21998.504 | | E(HARM)=2.474 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=16.416 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19380.128 grad(E)=2.247 E(BOND)=545.823 E(ANGL)=140.779 | | E(DIHE)=450.681 E(IMPR)=9.434 E(VDW )=1460.519 E(ELEC)=-22009.086 | | E(HARM)=3.689 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=15.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19396.184 grad(E)=2.428 E(BOND)=552.092 E(ANGL)=152.875 | | E(DIHE)=451.411 E(IMPR)=14.520 E(VDW )=1446.247 E(ELEC)=-22037.689 | | E(HARM)=7.636 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=12.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19398.950 grad(E)=1.664 E(BOND)=545.549 E(ANGL)=148.101 | | E(DIHE)=451.180 E(IMPR)=12.940 E(VDW )=1449.877 E(ELEC)=-22029.761 | | E(HARM)=6.340 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=13.517 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19412.982 grad(E)=1.287 E(BOND)=545.099 E(ANGL)=146.995 | | E(DIHE)=451.429 E(IMPR)=14.945 E(VDW )=1445.228 E(ELEC)=-22039.814 | | E(HARM)=7.949 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=12.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19415.219 grad(E)=1.773 E(BOND)=548.278 E(ANGL)=147.856 | | E(DIHE)=451.599 E(IMPR)=16.260 E(VDW )=1442.714 E(ELEC)=-22045.775 | | E(HARM)=9.077 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=12.130 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19424.784 grad(E)=2.089 E(BOND)=552.295 E(ANGL)=150.351 | | E(DIHE)=452.198 E(IMPR)=20.069 E(VDW )=1438.239 E(ELEC)=-22065.086 | | E(HARM)=12.615 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=11.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19426.734 grad(E)=1.400 E(BOND)=548.217 E(ANGL)=148.420 | | E(DIHE)=452.012 E(IMPR)=18.882 E(VDW )=1439.405 E(ELEC)=-22059.433 | | E(HARM)=11.466 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=11.517 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19436.958 grad(E)=1.089 E(BOND)=545.811 E(ANGL)=148.414 | | E(DIHE)=452.119 E(IMPR)=20.377 E(VDW )=1439.160 E(ELEC)=-22069.442 | | E(HARM)=13.084 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=11.273 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19439.406 grad(E)=1.580 E(BOND)=547.309 E(ANGL)=149.869 | | E(DIHE)=452.219 E(IMPR)=21.649 E(VDW )=1439.164 E(ELEC)=-22077.349 | | E(HARM)=14.540 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=11.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19447.237 grad(E)=1.758 E(BOND)=544.612 E(ANGL)=152.386 | | E(DIHE)=452.578 E(IMPR)=24.314 E(VDW )=1440.236 E(ELEC)=-22093.078 | | E(HARM)=18.242 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=10.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19448.598 grad(E)=1.214 E(BOND)=543.035 E(ANGL)=150.991 | | E(DIHE)=452.472 E(IMPR)=23.532 E(VDW )=1439.841 E(ELEC)=-22088.713 | | E(HARM)=17.124 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=10.883 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19456.518 grad(E)=0.925 E(BOND)=540.602 E(ANGL)=150.862 | | E(DIHE)=452.551 E(IMPR)=24.400 E(VDW )=1440.035 E(ELEC)=-22096.601 | | E(HARM)=18.713 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=10.794 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19458.615 grad(E)=1.353 E(BOND)=541.204 E(ANGL)=151.906 | | E(DIHE)=452.628 E(IMPR)=25.196 E(VDW )=1440.343 E(ELEC)=-22103.275 | | E(HARM)=20.205 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=10.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19464.446 grad(E)=1.760 E(BOND)=544.085 E(ANGL)=154.855 | | E(DIHE)=453.081 E(IMPR)=26.856 E(VDW )=1438.857 E(ELEC)=-22119.505 | | E(HARM)=23.889 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=10.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-19465.690 grad(E)=1.181 E(BOND)=541.221 E(ANGL)=153.409 | | E(DIHE)=452.941 E(IMPR)=26.337 E(VDW )=1439.229 E(ELEC)=-22114.704 | | E(HARM)=22.726 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=10.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-19473.341 grad(E)=0.873 E(BOND)=539.719 E(ANGL)=154.917 | | E(DIHE)=453.182 E(IMPR)=27.085 E(VDW )=1436.783 E(ELEC)=-22122.692 | | E(HARM)=24.789 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=10.658 | | 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= 0.0004 ----------------------- | Etotal =-19474.971 grad(E)=1.230 E(BOND)=540.802 E(ANGL)=157.088 | | E(DIHE)=453.364 E(IMPR)=27.675 E(VDW )=1435.156 E(ELEC)=-22128.450 | | E(HARM)=26.423 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=10.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19480.996 grad(E)=1.592 E(BOND)=540.279 E(ANGL)=161.632 | | E(DIHE)=454.023 E(IMPR)=28.944 E(VDW )=1431.134 E(ELEC)=-22139.977 | | E(HARM)=30.375 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=10.677 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-19481.830 grad(E)=1.137 E(BOND)=538.798 E(ANGL)=159.929 | | E(DIHE)=453.847 E(IMPR)=28.590 E(VDW )=1432.114 E(ELEC)=-22136.990 | | E(HARM)=29.282 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=10.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19488.077 grad(E)=1.009 E(BOND)=537.981 E(ANGL)=161.705 | | E(DIHE)=454.267 E(IMPR)=29.491 E(VDW )=1428.985 E(ELEC)=-22144.856 | | E(HARM)=31.897 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=10.684 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19488.105 grad(E)=1.077 E(BOND)=538.180 E(ANGL)=161.932 | | E(DIHE)=454.297 E(IMPR)=29.560 E(VDW )=1428.775 E(ELEC)=-22145.413 | | E(HARM)=32.096 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=10.688 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19493.615 grad(E)=0.942 E(BOND)=537.079 E(ANGL)=164.779 | | E(DIHE)=454.727 E(IMPR)=30.498 E(VDW )=1426.723 E(ELEC)=-22154.558 | | E(HARM)=34.845 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=10.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19493.617 grad(E)=0.927 E(BOND)=537.039 E(ANGL)=164.712 | | E(DIHE)=454.720 E(IMPR)=30.482 E(VDW )=1426.754 E(ELEC)=-22154.410 | | E(HARM)=34.798 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=10.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19497.852 grad(E)=0.936 E(BOND)=537.019 E(ANGL)=166.414 | | E(DIHE)=455.004 E(IMPR)=31.138 E(VDW )=1425.916 E(ELEC)=-22162.331 | | E(HARM)=36.829 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=10.440 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19497.857 grad(E)=0.966 E(BOND)=537.106 E(ANGL)=166.500 | | E(DIHE)=455.014 E(IMPR)=31.161 E(VDW )=1425.892 E(ELEC)=-22162.590 | | E(HARM)=36.899 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=10.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19502.421 grad(E)=0.769 E(BOND)=537.438 E(ANGL)=167.935 | | E(DIHE)=455.224 E(IMPR)=31.786 E(VDW )=1425.248 E(ELEC)=-22171.057 | | E(HARM)=39.015 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=10.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19502.449 grad(E)=0.829 E(BOND)=537.676 E(ANGL)=168.155 | | E(DIHE)=455.243 E(IMPR)=31.844 E(VDW )=1425.204 E(ELEC)=-22171.781 | | E(HARM)=39.207 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=10.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19506.148 grad(E)=0.845 E(BOND)=537.707 E(ANGL)=168.055 | | E(DIHE)=455.463 E(IMPR)=32.439 E(VDW )=1425.176 E(ELEC)=-22177.572 | | E(HARM)=40.855 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=10.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19506.181 grad(E)=0.929 E(BOND)=537.940 E(ANGL)=168.121 | | E(DIHE)=455.487 E(IMPR)=32.505 E(VDW )=1425.182 E(ELEC)=-22178.177 | | E(HARM)=41.037 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=10.114 | | 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= 0.0006 ----------------------- | Etotal =-19510.176 grad(E)=0.708 E(BOND)=537.352 E(ANGL)=169.420 | | E(DIHE)=455.709 E(IMPR)=33.402 E(VDW )=1424.671 E(ELEC)=-22185.300 | | E(HARM)=43.015 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=9.923 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-19510.195 grad(E)=0.757 E(BOND)=537.474 E(ANGL)=169.584 | | E(DIHE)=455.727 E(IMPR)=33.472 E(VDW )=1424.642 E(ELEC)=-22185.827 | | E(HARM)=43.170 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=9.911 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19513.199 grad(E)=0.738 E(BOND)=536.602 E(ANGL)=169.711 | | E(DIHE)=455.965 E(IMPR)=34.160 E(VDW )=1424.425 E(ELEC)=-22189.951 | | E(HARM)=44.583 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=9.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19513.250 grad(E)=0.839 E(BOND)=536.720 E(ANGL)=169.817 | | E(DIHE)=456.001 E(IMPR)=34.266 E(VDW )=1424.402 E(ELEC)=-22190.561 | | E(HARM)=44.802 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=9.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19516.583 grad(E)=0.655 E(BOND)=536.389 E(ANGL)=170.049 | | E(DIHE)=456.273 E(IMPR)=35.078 E(VDW )=1423.839 E(ELEC)=-22195.675 | | E(HARM)=46.342 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=9.537 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14481 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19562.926 grad(E)=0.716 E(BOND)=536.389 E(ANGL)=170.049 | | E(DIHE)=456.273 E(IMPR)=35.078 E(VDW )=1423.839 E(ELEC)=-22195.675 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=9.537 | | 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= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-19559.012 grad(E)=2.217 E(BOND)=541.578 E(ANGL)=175.110 | | E(DIHE)=456.421 E(IMPR)=35.943 E(VDW )=1422.212 E(ELEC)=-22201.680 | | E(HARM)=0.102 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=9.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19564.664 grad(E)=0.676 E(BOND)=535.927 E(ANGL)=171.255 | | E(DIHE)=456.321 E(IMPR)=35.374 E(VDW )=1423.245 E(ELEC)=-22197.790 | | E(HARM)=0.013 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=9.568 | | 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= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-19566.773 grad(E)=0.491 E(BOND)=535.595 E(ANGL)=172.193 | | E(DIHE)=456.388 E(IMPR)=35.958 E(VDW )=1422.666 E(ELEC)=-22200.566 | | E(HARM)=0.055 E(CDIH)=1.427 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-19567.070 grad(E)=0.658 E(BOND)=535.901 E(ANGL)=172.948 | | E(DIHE)=456.427 E(IMPR)=36.283 E(VDW )=1422.367 E(ELEC)=-22202.074 | | E(HARM)=0.095 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=9.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19569.760 grad(E)=0.657 E(BOND)=535.521 E(ANGL)=175.154 | | E(DIHE)=456.655 E(IMPR)=37.535 E(VDW )=1421.177 E(ELEC)=-22207.025 | | E(HARM)=0.274 E(CDIH)=1.555 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-19569.842 grad(E)=0.781 E(BOND)=535.685 E(ANGL)=175.745 | | E(DIHE)=456.704 E(IMPR)=37.804 E(VDW )=1420.943 E(ELEC)=-22208.058 | | E(HARM)=0.327 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=9.380 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19572.888 grad(E)=0.679 E(BOND)=535.551 E(ANGL)=179.838 | | E(DIHE)=457.050 E(IMPR)=39.534 E(VDW )=1418.634 E(ELEC)=-22215.107 | | E(HARM)=0.762 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=9.367 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19572.917 grad(E)=0.747 E(BOND)=535.710 E(ANGL)=180.354 | | E(DIHE)=457.088 E(IMPR)=39.727 E(VDW )=1418.396 E(ELEC)=-22215.870 | | E(HARM)=0.823 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=9.368 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19575.754 grad(E)=0.741 E(BOND)=535.772 E(ANGL)=183.043 | | E(DIHE)=457.475 E(IMPR)=41.586 E(VDW )=1416.485 E(ELEC)=-22222.251 | | E(HARM)=1.517 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=9.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19575.755 grad(E)=0.747 E(BOND)=535.788 E(ANGL)=183.069 | | E(DIHE)=457.478 E(IMPR)=41.602 E(VDW )=1416.469 E(ELEC)=-22222.305 | | E(HARM)=1.524 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=9.249 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19578.485 grad(E)=0.724 E(BOND)=535.844 E(ANGL)=185.626 | | E(DIHE)=457.843 E(IMPR)=43.411 E(VDW )=1414.406 E(ELEC)=-22228.488 | | E(HARM)=2.499 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=9.097 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19578.486 grad(E)=0.708 E(BOND)=535.805 E(ANGL)=185.549 | | E(DIHE)=457.834 E(IMPR)=43.366 E(VDW )=1414.454 E(ELEC)=-22228.336 | | E(HARM)=2.471 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=9.100 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19580.982 grad(E)=0.689 E(BOND)=535.887 E(ANGL)=187.419 | | E(DIHE)=458.222 E(IMPR)=44.825 E(VDW )=1413.418 E(ELEC)=-22234.480 | | E(HARM)=3.536 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=8.908 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-19580.982 grad(E)=0.692 E(BOND)=535.893 E(ANGL)=187.430 | | E(DIHE)=458.224 E(IMPR)=44.832 E(VDW )=1413.413 E(ELEC)=-22234.508 | | E(HARM)=3.541 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=8.908 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19583.653 grad(E)=0.624 E(BOND)=535.674 E(ANGL)=189.229 | | E(DIHE)=458.468 E(IMPR)=46.007 E(VDW )=1413.334 E(ELEC)=-22241.252 | | E(HARM)=4.743 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=8.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-19583.693 grad(E)=0.703 E(BOND)=535.837 E(ANGL)=189.563 | | E(DIHE)=458.503 E(IMPR)=46.174 E(VDW )=1413.333 E(ELEC)=-22242.194 | | E(HARM)=4.930 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=8.672 | | 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= 18 ------ stepsize= 0.0008 ----------------------- | Etotal =-19586.197 grad(E)=0.777 E(BOND)=536.262 E(ANGL)=191.019 | | E(DIHE)=458.906 E(IMPR)=47.114 E(VDW )=1413.378 E(ELEC)=-22249.194 | | E(HARM)=6.534 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=8.448 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-19586.212 grad(E)=0.720 E(BOND)=536.112 E(ANGL)=190.869 | | E(DIHE)=458.876 E(IMPR)=47.045 E(VDW )=1413.370 E(ELEC)=-22248.694 | | E(HARM)=6.409 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=8.463 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19588.889 grad(E)=0.714 E(BOND)=535.774 E(ANGL)=191.174 | | E(DIHE)=459.220 E(IMPR)=47.667 E(VDW )=1413.852 E(ELEC)=-22254.271 | | E(HARM)=8.083 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=8.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-19588.899 grad(E)=0.760 E(BOND)=535.853 E(ANGL)=191.236 | | E(DIHE)=459.244 E(IMPR)=47.711 E(VDW )=1413.888 E(ELEC)=-22254.647 | | E(HARM)=8.206 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19591.940 grad(E)=0.672 E(BOND)=535.748 E(ANGL)=191.736 | | E(DIHE)=459.625 E(IMPR)=48.187 E(VDW )=1413.525 E(ELEC)=-22260.279 | | E(HARM)=10.237 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=8.150 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-19591.999 grad(E)=0.762 E(BOND)=535.975 E(ANGL)=191.920 | | E(DIHE)=459.687 E(IMPR)=48.269 E(VDW )=1413.480 E(ELEC)=-22261.177 | | E(HARM)=10.591 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=8.135 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19594.660 grad(E)=0.812 E(BOND)=536.361 E(ANGL)=192.582 | | E(DIHE)=460.251 E(IMPR)=48.727 E(VDW )=1412.452 E(ELEC)=-22267.665 | | E(HARM)=13.243 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19594.724 grad(E)=0.697 E(BOND)=536.069 E(ANGL)=192.402 | | E(DIHE)=460.175 E(IMPR)=48.661 E(VDW )=1412.577 E(ELEC)=-22266.805 | | E(HARM)=12.867 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=8.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19596.817 grad(E)=0.630 E(BOND)=536.164 E(ANGL)=193.341 | | E(DIHE)=460.504 E(IMPR)=48.895 E(VDW )=1411.233 E(ELEC)=-22270.993 | | E(HARM)=14.908 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=8.021 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19596.826 grad(E)=0.593 E(BOND)=536.083 E(ANGL)=193.256 | | E(DIHE)=460.484 E(IMPR)=48.879 E(VDW )=1411.309 E(ELEC)=-22270.743 | | E(HARM)=14.780 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=8.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19598.443 grad(E)=0.511 E(BOND)=535.461 E(ANGL)=194.365 | | E(DIHE)=460.671 E(IMPR)=49.014 E(VDW )=1409.976 E(ELEC)=-22273.152 | | E(HARM)=16.159 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=8.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19598.447 grad(E)=0.537 E(BOND)=535.477 E(ANGL)=194.444 | | E(DIHE)=460.681 E(IMPR)=49.022 E(VDW )=1409.907 E(ELEC)=-22273.280 | | E(HARM)=16.235 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=8.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19599.597 grad(E)=0.537 E(BOND)=535.115 E(ANGL)=196.082 | | E(DIHE)=460.874 E(IMPR)=49.224 E(VDW )=1408.787 E(ELEC)=-22276.184 | | E(HARM)=17.400 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19599.617 grad(E)=0.473 E(BOND)=535.067 E(ANGL)=195.853 | | E(DIHE)=460.851 E(IMPR)=49.199 E(VDW )=1408.911 E(ELEC)=-22275.854 | | E(HARM)=17.263 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=8.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19600.585 grad(E)=0.407 E(BOND)=534.728 E(ANGL)=196.861 | | E(DIHE)=460.962 E(IMPR)=49.373 E(VDW )=1408.179 E(ELEC)=-22277.772 | | E(HARM)=17.999 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=8.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19600.590 grad(E)=0.434 E(BOND)=534.744 E(ANGL)=196.950 | | E(DIHE)=460.971 E(IMPR)=49.386 E(VDW )=1408.128 E(ELEC)=-22277.909 | | E(HARM)=18.054 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=8.061 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19601.571 grad(E)=0.380 E(BOND)=533.955 E(ANGL)=197.594 | | E(DIHE)=461.094 E(IMPR)=49.605 E(VDW )=1407.657 E(ELEC)=-22279.320 | | E(HARM)=18.651 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19601.611 grad(E)=0.461 E(BOND)=533.885 E(ANGL)=197.800 | | E(DIHE)=461.125 E(IMPR)=49.662 E(VDW )=1407.547 E(ELEC)=-22279.668 | | E(HARM)=18.804 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=8.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19602.647 grad(E)=0.445 E(BOND)=533.879 E(ANGL)=198.352 | | E(DIHE)=461.292 E(IMPR)=50.008 E(VDW )=1407.182 E(ELEC)=-22282.008 | | E(HARM)=19.484 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=8.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-19602.647 grad(E)=0.453 E(BOND)=533.889 E(ANGL)=198.367 | | E(DIHE)=461.295 E(IMPR)=50.015 E(VDW )=1407.175 E(ELEC)=-22282.052 | | E(HARM)=19.497 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=8.167 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19603.628 grad(E)=0.430 E(BOND)=534.958 E(ANGL)=197.493 | | E(DIHE)=461.474 E(IMPR)=50.454 E(VDW )=1406.995 E(ELEC)=-22284.332 | | E(HARM)=20.126 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=8.208 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19603.628 grad(E)=0.423 E(BOND)=534.931 E(ANGL)=197.503 | | E(DIHE)=461.470 E(IMPR)=50.446 E(VDW )=1406.998 E(ELEC)=-22284.293 | | E(HARM)=20.115 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19604.285 grad(E)=0.469 E(BOND)=535.893 E(ANGL)=196.348 | | E(DIHE)=461.602 E(IMPR)=50.921 E(VDW )=1407.014 E(ELEC)=-22285.876 | | E(HARM)=20.626 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=8.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4827 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40382 -10.03412 -28.41554 velocity [A/ps] : 0.01345 -0.00548 -0.02066 ang. mom. [amu A/ps] : -87602.25515 -14178.99121 -2662.70914 kin. ener. [Kcal/mol] : 0.18395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40382 -10.03412 -28.41554 velocity [A/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)=-18208.004 E(kin)=1416.908 temperature=98.477 | | Etotal =-19624.912 grad(E)=0.498 E(BOND)=535.893 E(ANGL)=196.348 | | E(DIHE)=461.602 E(IMPR)=50.921 E(VDW )=1407.014 E(ELEC)=-22285.876 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=8.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16486.123 E(kin)=1171.301 temperature=81.407 | | Etotal =-17657.425 grad(E)=16.559 E(BOND)=1074.167 E(ANGL)=567.768 | | E(DIHE)=477.357 E(IMPR)=80.009 E(VDW )=1395.164 E(ELEC)=-21622.661 | | E(HARM)=354.966 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=13.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17210.898 E(kin)=1156.813 temperature=80.400 | | Etotal =-18367.711 grad(E)=12.813 E(BOND)=819.797 E(ANGL)=451.301 | | E(DIHE)=469.625 E(IMPR)=66.904 E(VDW )=1444.816 E(ELEC)=-21926.627 | | E(HARM)=292.853 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=10.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=547.538 E(kin)=142.258 temperature=9.887 | | Etotal =479.469 grad(E)=2.477 E(BOND)=88.694 E(ANGL)=88.212 | | E(DIHE)=5.640 E(IMPR)=9.697 E(VDW )=39.612 E(ELEC)=246.476 | | E(HARM)=124.054 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=1.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16732.996 E(kin)=1479.025 temperature=102.794 | | Etotal =-18212.021 grad(E)=15.165 E(BOND)=799.698 E(ANGL)=544.326 | | E(DIHE)=489.232 E(IMPR)=74.242 E(VDW )=1481.260 E(ELEC)=-21934.309 | | E(HARM)=318.416 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=10.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16542.617 E(kin)=1491.050 temperature=103.630 | | Etotal =-18033.667 grad(E)=14.645 E(BOND)=875.153 E(ANGL)=521.335 | | E(DIHE)=485.596 E(IMPR)=81.923 E(VDW )=1433.779 E(ELEC)=-21797.628 | | E(HARM)=351.191 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=11.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.132 E(kin)=122.652 temperature=8.524 | | Etotal =176.542 grad(E)=1.843 E(BOND)=79.647 E(ANGL)=61.586 | | E(DIHE)=3.074 E(IMPR)=4.056 E(VDW )=26.340 E(ELEC)=120.579 | | E(HARM)=24.951 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16876.758 E(kin)=1323.931 temperature=92.015 | | Etotal =-18200.689 grad(E)=13.729 E(BOND)=847.475 E(ANGL)=486.318 | | E(DIHE)=477.611 E(IMPR)=74.413 E(VDW )=1439.298 E(ELEC)=-21862.127 | | E(HARM)=322.022 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=11.219 | | 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)=517.857 E(kin)=213.469 temperature=14.836 | | Etotal =398.026 grad(E)=2.367 E(BOND)=88.720 E(ANGL)=83.745 | | E(DIHE)=9.187 E(IMPR)=10.565 E(VDW )=34.087 E(ELEC)=204.463 | | E(HARM)=94.111 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=1.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16700.687 E(kin)=1450.714 temperature=100.826 | | Etotal =-18151.401 grad(E)=13.907 E(BOND)=831.347 E(ANGL)=489.939 | | E(DIHE)=483.310 E(IMPR)=77.063 E(VDW )=1429.189 E(ELEC)=-21796.185 | | E(HARM)=319.402 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=11.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16711.571 E(kin)=1432.867 temperature=99.586 | | Etotal =-18144.438 grad(E)=14.214 E(BOND)=866.275 E(ANGL)=497.968 | | E(DIHE)=486.028 E(IMPR)=71.860 E(VDW )=1465.871 E(ELEC)=-21871.542 | | E(HARM)=324.969 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=10.746 | | 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)=20.502 E(kin)=85.260 temperature=5.926 | | Etotal =82.510 grad(E)=1.339 E(BOND)=67.063 E(ANGL)=38.142 | | E(DIHE)=1.796 E(IMPR)=2.400 E(VDW )=23.855 E(ELEC)=36.315 | | E(HARM)=3.271 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=0.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16821.695 E(kin)=1360.243 temperature=94.538 | | Etotal =-18181.939 grad(E)=13.891 E(BOND)=853.742 E(ANGL)=490.201 | | E(DIHE)=480.416 E(IMPR)=73.562 E(VDW )=1448.156 E(ELEC)=-21865.266 | | E(HARM)=323.004 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=11.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=430.102 E(kin)=188.254 temperature=13.084 | | Etotal =329.529 grad(E)=2.094 E(BOND)=82.615 E(ANGL)=72.046 | | E(DIHE)=8.549 E(IMPR)=8.820 E(VDW )=33.484 E(ELEC)=168.313 | | E(HARM)=76.877 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=1.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16715.670 E(kin)=1444.855 temperature=100.419 | | Etotal =-18160.524 grad(E)=14.059 E(BOND)=844.841 E(ANGL)=494.354 | | E(DIHE)=473.567 E(IMPR)=72.507 E(VDW )=1462.182 E(ELEC)=-21865.979 | | E(HARM)=341.913 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=11.588 | | 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)=-16682.689 E(kin)=1442.683 temperature=100.268 | | Etotal =-18125.372 grad(E)=14.287 E(BOND)=851.415 E(ANGL)=508.481 | | E(DIHE)=478.523 E(IMPR)=80.848 E(VDW )=1461.368 E(ELEC)=-21862.687 | | E(HARM)=341.333 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=12.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.497 E(kin)=61.668 temperature=4.286 | | Etotal =61.180 grad(E)=0.733 E(BOND)=56.684 E(ANGL)=21.668 | | E(DIHE)=3.412 E(IMPR)=3.835 E(VDW )=16.433 E(ELEC)=35.681 | | E(HARM)=8.268 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=1.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16786.944 E(kin)=1380.853 temperature=95.971 | | Etotal =-18167.797 grad(E)=13.990 E(BOND)=853.160 E(ANGL)=494.771 | | E(DIHE)=479.943 E(IMPR)=75.384 E(VDW )=1451.459 E(ELEC)=-21864.621 | | E(HARM)=327.586 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=11.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=377.425 E(kin)=169.719 temperature=11.796 | | Etotal =288.058 grad(E)=1.858 E(BOND)=76.962 E(ANGL)=63.820 | | E(DIHE)=7.642 E(IMPR)=8.483 E(VDW )=30.678 E(ELEC)=146.855 | | E(HARM)=67.176 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40106 -10.03531 -28.41460 velocity [A/ps] : 0.00288 0.00379 -0.00576 ang. mom. [amu A/ps] : 22505.94519 -25582.77099 109310.02637 kin. ener. [Kcal/mol] : 0.01611 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40106 -10.03531 -28.41460 velocity [A/ps] : -0.00053 0.03595 -0.01681 ang. mom. [amu A/ps] : -60535.37581 -8208.31310 -8633.20456 kin. ener. [Kcal/mol] : 0.45433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40106 -10.03531 -28.41460 velocity [A/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)=-15606.821 E(kin)=2895.616 temperature=201.249 | | Etotal =-18502.437 grad(E)=13.696 E(BOND)=844.841 E(ANGL)=494.354 | | E(DIHE)=473.567 E(IMPR)=72.507 E(VDW )=1462.182 E(ELEC)=-21865.979 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=11.588 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13536.845 E(kin)=2678.060 temperature=186.128 | | Etotal =-16214.905 grad(E)=22.617 E(BOND)=1504.142 E(ANGL)=863.308 | | E(DIHE)=484.114 E(IMPR)=93.714 E(VDW )=1433.123 E(ELEC)=-21264.083 | | E(HARM)=649.995 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=12.493 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14371.401 E(kin)=2536.898 temperature=176.317 | | Etotal =-16908.299 grad(E)=20.232 E(BOND)=1231.365 E(ANGL)=773.767 | | E(DIHE)=478.873 E(IMPR)=83.091 E(VDW )=1482.776 E(ELEC)=-21542.686 | | E(HARM)=564.332 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=14.261 | | 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)=680.887 E(kin)=184.160 temperature=12.799 | | Etotal =579.693 grad(E)=1.795 E(BOND)=105.732 E(ANGL)=96.166 | | E(DIHE)=3.429 E(IMPR)=7.131 E(VDW )=49.727 E(ELEC)=245.974 | | E(HARM)=221.902 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=3.407 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13732.179 E(kin)=2903.717 temperature=201.812 | | Etotal =-16635.896 grad(E)=22.270 E(BOND)=1283.453 E(ANGL)=877.463 | | E(DIHE)=493.116 E(IMPR)=89.676 E(VDW )=1547.650 E(ELEC)=-21560.614 | | E(HARM)=615.091 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=12.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13567.049 E(kin)=2917.374 temperature=202.761 | | Etotal =-16484.423 grad(E)=21.825 E(BOND)=1340.771 E(ANGL)=856.720 | | E(DIHE)=491.528 E(IMPR)=97.138 E(VDW )=1470.138 E(ELEC)=-21402.645 | | E(HARM)=641.977 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=14.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.032 E(kin)=105.724 temperature=7.348 | | Etotal =152.031 grad(E)=1.091 E(BOND)=82.021 E(ANGL)=55.299 | | E(DIHE)=4.222 E(IMPR)=5.243 E(VDW )=37.207 E(ELEC)=122.934 | | E(HARM)=21.431 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=2.440 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13969.225 E(kin)=2727.136 temperature=189.539 | | Etotal =-16696.361 grad(E)=21.028 E(BOND)=1286.068 E(ANGL)=815.243 | | E(DIHE)=485.200 E(IMPR)=90.115 E(VDW )=1476.457 E(ELEC)=-21472.665 | | E(HARM)=603.155 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=14.254 | | 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 100 steps ----------------------- | E(kin)+E(total)=630.849 E(kin)=242.357 temperature=16.844 | | Etotal =473.811 grad(E)=1.686 E(BOND)=109.297 E(ANGL)=88.731 | | E(DIHE)=7.405 E(IMPR)=9.408 E(VDW )=44.367 E(ELEC)=206.666 | | E(HARM)=162.349 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=2.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13599.725 E(kin)=2831.654 temperature=196.803 | | Etotal =-16431.379 grad(E)=21.889 E(BOND)=1321.301 E(ANGL)=853.387 | | E(DIHE)=493.877 E(IMPR)=87.599 E(VDW )=1495.574 E(ELEC)=-21375.876 | | E(HARM)=670.226 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=18.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13678.310 E(kin)=2852.677 temperature=198.264 | | Etotal =-16530.987 grad(E)=21.641 E(BOND)=1323.479 E(ANGL)=839.306 | | E(DIHE)=495.369 E(IMPR)=84.657 E(VDW )=1506.448 E(ELEC)=-21452.238 | | E(HARM)=651.883 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=14.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.760 E(kin)=77.925 temperature=5.416 | | Etotal =93.130 grad(E)=0.906 E(BOND)=71.641 E(ANGL)=44.322 | | E(DIHE)=1.063 E(IMPR)=3.097 E(VDW )=15.322 E(ELEC)=49.826 | | E(HARM)=20.959 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=1.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13872.253 E(kin)=2768.983 temperature=192.447 | | Etotal =-16641.236 grad(E)=21.233 E(BOND)=1298.538 E(ANGL)=823.264 | | E(DIHE)=488.590 E(IMPR)=88.296 E(VDW )=1486.454 E(ELEC)=-21465.856 | | E(HARM)=619.397 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=14.457 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=533.834 E(kin)=211.387 temperature=14.692 | | Etotal =398.288 grad(E)=1.500 E(BOND)=99.929 E(ANGL)=77.668 | | E(DIHE)=7.740 E(IMPR)=8.296 E(VDW )=39.880 E(ELEC)=171.447 | | E(HARM)=135.076 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13786.040 E(kin)=3063.826 temperature=212.939 | | Etotal =-16849.865 grad(E)=19.828 E(BOND)=1210.660 E(ANGL)=762.206 | | E(DIHE)=479.014 E(IMPR)=86.906 E(VDW )=1483.042 E(ELEC)=-21496.656 | | E(HARM)=604.188 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=17.303 | | 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)=-13679.810 E(kin)=2914.606 temperature=202.568 | | Etotal =-16594.416 grad(E)=21.586 E(BOND)=1318.055 E(ANGL)=825.713 | | E(DIHE)=487.312 E(IMPR)=91.534 E(VDW )=1502.530 E(ELEC)=-21478.585 | | E(HARM)=637.938 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=15.080 | | 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)=57.660 E(kin)=68.153 temperature=4.737 | | Etotal =93.188 grad(E)=0.860 E(BOND)=69.966 E(ANGL)=40.233 | | E(DIHE)=4.237 E(IMPR)=2.839 E(VDW )=18.267 E(ELEC)=71.543 | | E(HARM)=12.600 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=2.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13824.142 E(kin)=2805.389 temperature=194.978 | | Etotal =-16629.531 grad(E)=21.321 E(BOND)=1303.417 E(ANGL)=823.876 | | E(DIHE)=488.271 E(IMPR)=89.105 E(VDW )=1490.473 E(ELEC)=-21469.039 | | E(HARM)=624.032 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=14.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=470.648 E(kin)=196.597 temperature=13.664 | | Etotal =348.650 grad(E)=1.377 E(BOND)=93.726 E(ANGL)=70.214 | | E(DIHE)=7.052 E(IMPR)=7.456 E(VDW )=36.397 E(ELEC)=152.825 | | E(HARM)=117.423 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=2.689 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40529 -10.03533 -28.41784 velocity [A/ps] : -0.01297 0.03503 0.01192 ang. mom. [amu A/ps] : -2846.67179 25500.14772 62601.08956 kin. ener. [Kcal/mol] : 0.44345 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40529 -10.03533 -28.41784 velocity [A/ps] : -0.00948 0.01411 -0.01386 ang. mom. [amu A/ps] : -75963.92986 -41985.30432-113239.52882 kin. ener. [Kcal/mol] : 0.13874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40529 -10.03533 -28.41784 velocity [A/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)=-13050.403 E(kin)=4403.650 temperature=306.059 | | Etotal =-17454.053 grad(E)=19.323 E(BOND)=1210.660 E(ANGL)=762.206 | | E(DIHE)=479.014 E(IMPR)=86.906 E(VDW )=1483.042 E(ELEC)=-21496.656 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=17.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10440.721 E(kin)=4121.297 temperature=286.435 | | Etotal =-14562.018 grad(E)=27.685 E(BOND)=1895.852 E(ANGL)=1239.890 | | E(DIHE)=496.004 E(IMPR)=114.669 E(VDW )=1365.633 E(ELEC)=-20720.783 | | E(HARM)=1020.306 E(CDIH)=7.688 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11537.989 E(kin)=3885.931 temperature=270.077 | | Etotal =-15423.919 grad(E)=25.495 E(BOND)=1647.952 E(ANGL)=1099.628 | | E(DIHE)=489.884 E(IMPR)=98.508 E(VDW )=1452.615 E(ELEC)=-21070.767 | | E(HARM)=835.683 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=15.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=864.005 E(kin)=218.922 temperature=15.215 | | Etotal =757.204 grad(E)=1.844 E(BOND)=128.558 E(ANGL)=125.919 | | E(DIHE)=3.670 E(IMPR)=8.830 E(VDW )=75.553 E(ELEC)=295.502 | | E(HARM)=330.397 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=2.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10638.311 E(kin)=4383.798 temperature=304.679 | | Etotal =-15022.109 grad(E)=27.681 E(BOND)=1786.427 E(ANGL)=1264.704 | | E(DIHE)=500.771 E(IMPR)=102.277 E(VDW )=1576.781 E(ELEC)=-21195.665 | | E(HARM)=922.617 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=18.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10452.282 E(kin)=4357.416 temperature=302.845 | | Etotal =-14809.698 grad(E)=27.280 E(BOND)=1801.579 E(ANGL)=1230.047 | | E(DIHE)=500.705 E(IMPR)=114.343 E(VDW )=1479.853 E(ELEC)=-20907.906 | | E(HARM)=947.676 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=16.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.623 E(kin)=109.162 temperature=7.587 | | Etotal =155.393 grad(E)=0.942 E(BOND)=83.540 E(ANGL)=65.749 | | E(DIHE)=1.871 E(IMPR)=5.228 E(VDW )=56.005 E(ELEC)=158.285 | | E(HARM)=20.183 E(CDIH)=3.057 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10995.135 E(kin)=4121.673 temperature=286.461 | | Etotal =-15116.809 grad(E)=26.388 E(BOND)=1724.765 E(ANGL)=1164.837 | | E(DIHE)=495.294 E(IMPR)=106.425 E(VDW )=1466.234 E(ELEC)=-20989.337 | | E(HARM)=891.679 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=16.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=819.465 E(kin)=292.397 temperature=20.322 | | Etotal =626.953 grad(E)=1.715 E(BOND)=132.866 E(ANGL)=119.756 | | E(DIHE)=6.145 E(IMPR)=10.739 E(VDW )=67.882 E(ELEC)=250.637 | | E(HARM)=240.667 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10601.351 E(kin)=4262.555 temperature=296.252 | | Etotal =-14863.906 grad(E)=27.349 E(BOND)=1802.235 E(ANGL)=1238.620 | | E(DIHE)=496.419 E(IMPR)=113.583 E(VDW )=1465.261 E(ELEC)=-20949.988 | | E(HARM)=943.977 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=14.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10683.394 E(kin)=4306.771 temperature=299.325 | | Etotal =-14990.165 grad(E)=26.879 E(BOND)=1771.855 E(ANGL)=1184.470 | | E(DIHE)=502.826 E(IMPR)=104.860 E(VDW )=1498.993 E(ELEC)=-21014.602 | | E(HARM)=936.265 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=16.660 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.777 E(kin)=97.711 temperature=6.791 | | Etotal =112.422 grad(E)=0.886 E(BOND)=74.541 E(ANGL)=51.889 | | E(DIHE)=2.585 E(IMPR)=7.135 E(VDW )=35.585 E(ELEC)=68.292 | | E(HARM)=32.650 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=2.947 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10891.222 E(kin)=4183.373 temperature=290.749 | | Etotal =-15074.594 grad(E)=26.551 E(BOND)=1740.462 E(ANGL)=1171.382 | | E(DIHE)=497.805 E(IMPR)=105.904 E(VDW )=1477.154 E(ELEC)=-20997.758 | | E(HARM)=906.541 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=16.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=685.690 E(kin)=260.372 temperature=18.096 | | Etotal =519.445 grad(E)=1.509 E(BOND)=118.801 E(ANGL)=102.685 | | E(DIHE)=6.325 E(IMPR)=9.716 E(VDW )=61.094 E(ELEC)=208.748 | | E(HARM)=198.521 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=3.000 | | 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 651562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10697.736 E(kin)=4518.989 temperature=314.075 | | Etotal =-15216.726 grad(E)=25.583 E(BOND)=1643.887 E(ANGL)=1150.681 | | E(DIHE)=494.886 E(IMPR)=105.565 E(VDW )=1538.513 E(ELEC)=-21049.469 | | E(HARM)=876.740 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=13.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10627.054 E(kin)=4337.652 temperature=301.472 | | Etotal =-14964.706 grad(E)=26.945 E(BOND)=1766.882 E(ANGL)=1197.648 | | E(DIHE)=495.339 E(IMPR)=113.611 E(VDW )=1506.018 E(ELEC)=-20995.978 | | E(HARM)=926.395 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=18.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.072 E(kin)=70.534 temperature=4.902 | | Etotal =84.072 grad(E)=0.691 E(BOND)=57.911 E(ANGL)=42.251 | | E(DIHE)=1.751 E(IMPR)=5.472 E(VDW )=21.661 E(ELEC)=71.509 | | E(HARM)=13.728 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=4.153 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10825.180 E(kin)=4221.942 temperature=293.430 | | Etotal =-15047.122 grad(E)=26.650 E(BOND)=1747.067 E(ANGL)=1177.948 | | E(DIHE)=497.188 E(IMPR)=107.831 E(VDW )=1484.370 E(ELEC)=-20997.313 | | E(HARM)=911.505 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=16.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=605.011 E(kin)=237.806 temperature=16.528 | | Etotal =454.311 grad(E)=1.362 E(BOND)=107.492 E(ANGL)=92.107 | | E(DIHE)=5.649 E(IMPR)=9.456 E(VDW )=55.434 E(ELEC)=184.284 | | E(HARM)=172.276 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=3.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40430 -10.03861 -28.41757 velocity [A/ps] : 0.00021 -0.00364 -0.06632 ang. mom. [amu A/ps] : 87164.98320 -97760.24601 150141.33753 kin. ener. [Kcal/mol] : 1.27256 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40430 -10.03861 -28.41757 velocity [A/ps] : -0.00582 0.05300 -0.04114 ang. mom. [amu A/ps] : 11632.07878 -78272.35388 3986.89228 kin. ener. [Kcal/mol] : 1.30798 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40430 -10.03861 -28.41757 velocity [A/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)=-10500.504 E(kin)=5592.962 temperature=388.717 | | Etotal =-16093.466 grad(E)=25.074 E(BOND)=1643.887 E(ANGL)=1150.681 | | E(DIHE)=494.886 E(IMPR)=105.565 E(VDW )=1538.513 E(ELEC)=-21049.469 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=13.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7332.562 E(kin)=5562.262 temperature=386.583 | | Etotal =-12894.824 grad(E)=31.686 E(BOND)=2388.239 E(ANGL)=1540.109 | | E(DIHE)=506.496 E(IMPR)=134.225 E(VDW )=1395.630 E(ELEC)=-20209.394 | | E(HARM)=1318.572 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=21.169 | | 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)=-8669.286 E(kin)=5235.080 temperature=363.844 | | Etotal =-13904.366 grad(E)=29.568 E(BOND)=2065.866 E(ANGL)=1410.733 | | E(DIHE)=498.067 E(IMPR)=113.424 E(VDW )=1504.020 E(ELEC)=-20621.781 | | E(HARM)=1094.708 E(CDIH)=8.301 E(NCS )=0.000 E(NOE )=22.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1044.426 E(kin)=235.503 temperature=16.368 | | Etotal =915.081 grad(E)=1.617 E(BOND)=158.170 E(ANGL)=121.334 | | E(DIHE)=4.811 E(IMPR)=9.270 E(VDW )=104.983 E(ELEC)=326.078 | | E(HARM)=455.915 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=6.305 | | 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 650828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7556.307 E(kin)=5817.046 temperature=404.291 | | Etotal =-13373.353 grad(E)=31.305 E(BOND)=2247.510 E(ANGL)=1540.818 | | E(DIHE)=515.246 E(IMPR)=121.380 E(VDW )=1536.152 E(ELEC)=-20601.273 | | E(HARM)=1246.682 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=15.264 | | 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)=-7358.145 E(kin)=5800.095 temperature=403.113 | | Etotal =-13158.240 grad(E)=31.368 E(BOND)=2254.784 E(ANGL)=1538.441 | | E(DIHE)=514.006 E(IMPR)=123.513 E(VDW )=1465.131 E(ELEC)=-20332.850 | | E(HARM)=1248.675 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=19.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.144 E(kin)=112.671 temperature=7.831 | | Etotal =172.870 grad(E)=0.744 E(BOND)=107.160 E(ANGL)=51.924 | | E(DIHE)=2.221 E(IMPR)=8.096 E(VDW )=32.161 E(ELEC)=120.999 | | E(HARM)=37.937 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8013.715 E(kin)=5517.587 temperature=383.479 | | Etotal =-13531.303 grad(E)=30.468 E(BOND)=2160.325 E(ANGL)=1474.587 | | E(DIHE)=506.036 E(IMPR)=118.468 E(VDW )=1484.575 E(ELEC)=-20477.316 | | E(HARM)=1171.691 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=20.935 | | 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 100 steps ----------------------- | E(kin)+E(total)=990.582 E(kin)=337.474 temperature=23.455 | | Etotal =756.839 grad(E)=1.547 E(BOND)=164.842 E(ANGL)=113.077 | | E(DIHE)=8.806 E(IMPR)=10.059 E(VDW )=80.037 E(ELEC)=285.226 | | E(HARM)=332.529 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=5.066 | | 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 651045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7545.544 E(kin)=5633.857 temperature=391.559 | | Etotal =-13179.400 grad(E)=31.938 E(BOND)=2300.594 E(ANGL)=1547.375 | | E(DIHE)=501.636 E(IMPR)=134.447 E(VDW )=1589.434 E(ELEC)=-20517.127 | | E(HARM)=1234.720 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=26.151 | | 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)=-7607.076 E(kin)=5748.651 temperature=399.538 | | Etotal =-13355.727 grad(E)=31.044 E(BOND)=2221.643 E(ANGL)=1515.980 | | E(DIHE)=506.454 E(IMPR)=120.116 E(VDW )=1545.904 E(ELEC)=-20550.662 | | E(HARM)=1253.774 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=21.405 | | 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)=30.761 E(kin)=83.992 temperature=5.838 | | Etotal =89.730 grad(E)=0.595 E(BOND)=89.335 E(ANGL)=52.640 | | E(DIHE)=3.110 E(IMPR)=5.576 E(VDW )=23.409 E(ELEC)=60.993 | | E(HARM)=13.206 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=2.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7878.169 E(kin)=5594.608 temperature=388.832 | | Etotal =-13472.777 grad(E)=30.660 E(BOND)=2180.765 E(ANGL)=1488.385 | | E(DIHE)=506.175 E(IMPR)=119.018 E(VDW )=1505.018 E(ELEC)=-20501.764 | | E(HARM)=1199.052 E(CDIH)=9.482 E(NCS )=0.000 E(NOE )=21.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=831.402 E(kin)=300.237 temperature=20.867 | | Etotal =625.623 grad(E)=1.337 E(BOND)=147.007 E(ANGL)=99.139 | | E(DIHE)=7.414 E(IMPR)=8.856 E(VDW )=72.726 E(ELEC)=238.058 | | E(HARM)=274.358 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=4.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7630.585 E(kin)=6059.843 temperature=421.166 | | Etotal =-13690.428 grad(E)=29.554 E(BOND)=2006.747 E(ANGL)=1424.849 | | E(DIHE)=505.542 E(IMPR)=124.776 E(VDW )=1499.802 E(ELEC)=-20465.099 | | E(HARM)=1186.237 E(CDIH)=6.523 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7538.248 E(kin)=5778.065 temperature=401.582 | | Etotal =-13316.313 grad(E)=31.077 E(BOND)=2217.888 E(ANGL)=1533.340 | | E(DIHE)=509.601 E(IMPR)=129.659 E(VDW )=1562.569 E(ELEC)=-20546.426 | | E(HARM)=1246.103 E(CDIH)=8.613 E(NCS )=0.000 E(NOE )=22.341 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.613 E(kin)=97.548 temperature=6.780 | | Etotal =108.384 grad(E)=0.645 E(BOND)=95.618 E(ANGL)=50.200 | | E(DIHE)=4.526 E(IMPR)=4.848 E(VDW )=34.927 E(ELEC)=64.514 | | E(HARM)=18.438 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=3.423 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7793.189 E(kin)=5640.473 temperature=392.019 | | Etotal =-13433.661 grad(E)=30.764 E(BOND)=2190.045 E(ANGL)=1499.624 | | E(DIHE)=507.032 E(IMPR)=121.678 E(VDW )=1519.406 E(ELEC)=-20512.930 | | E(HARM)=1210.815 E(CDIH)=9.265 E(NCS )=0.000 E(NOE )=21.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=735.036 E(kin)=276.217 temperature=19.197 | | Etotal =548.708 grad(E)=1.216 E(BOND)=136.939 E(ANGL)=91.545 | | E(DIHE)=6.967 E(IMPR)=9.270 E(VDW )=69.949 E(ELEC)=209.567 | | E(HARM)=238.651 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=4.148 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40386 -10.04104 -28.42070 velocity [A/ps] : -0.02255 -0.00245 -0.05494 ang. mom. [amu A/ps] : -38885.90119-154083.64690 -16865.09034 kin. ener. [Kcal/mol] : 1.01880 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1899 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40386 -10.04104 -28.42070 velocity [A/ps] : 0.00064 -0.07766 0.02751 ang. mom. [amu A/ps] : -58682.82688-202854.72118-324789.20572 kin. ener. [Kcal/mol] : 1.95784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40386 -10.04104 -28.42070 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7769.232 E(kin)=7107.434 temperature=493.975 | | Etotal =-14876.666 grad(E)=29.031 E(BOND)=2006.747 E(ANGL)=1424.849 | | E(DIHE)=505.542 E(IMPR)=124.776 E(VDW )=1499.802 E(ELEC)=-20465.099 | | E(HARM)=0.000 E(CDIH)=6.523 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 | ------------------------------------------------------------------------------- NBONDS: found 651266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4137.014 E(kin)=6931.902 temperature=481.775 | | Etotal =-11068.916 grad(E)=35.692 E(BOND)=2795.125 E(ANGL)=1911.545 | | E(DIHE)=518.142 E(IMPR)=151.274 E(VDW )=1323.672 E(ELEC)=-19563.832 | | E(HARM)=1760.863 E(CDIH)=9.187 E(NCS )=0.000 E(NOE )=25.108 | | 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)=-5742.632 E(kin)=6594.252 temperature=458.308 | | Etotal =-12336.884 grad(E)=33.271 E(BOND)=2448.120 E(ANGL)=1762.832 | | E(DIHE)=512.964 E(IMPR)=130.792 E(VDW )=1508.491 E(ELEC)=-20103.305 | | E(HARM)=1365.276 E(CDIH)=11.753 E(NCS )=0.000 E(NOE )=26.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1220.807 E(kin)=263.189 temperature=18.292 | | Etotal =1111.071 grad(E)=1.631 E(BOND)=166.086 E(ANGL)=146.770 | | E(DIHE)=6.125 E(IMPR)=10.748 E(VDW )=119.988 E(ELEC)=371.947 | | E(HARM)=587.860 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4349.466 E(kin)=7195.461 temperature=500.093 | | Etotal =-11544.927 grad(E)=35.591 E(BOND)=2674.894 E(ANGL)=1940.070 | | E(DIHE)=517.487 E(IMPR)=148.655 E(VDW )=1474.210 E(ELEC)=-19840.678 | | E(HARM)=1503.842 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=23.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4138.919 E(kin)=7236.949 temperature=502.976 | | Etotal =-11375.868 grad(E)=35.277 E(BOND)=2677.312 E(ANGL)=1926.286 | | E(DIHE)=519.281 E(IMPR)=144.861 E(VDW )=1381.874 E(ELEC)=-19601.491 | | E(HARM)=1541.007 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=20.685 | | 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)=114.946 E(kin)=112.062 temperature=7.788 | | Etotal =176.713 grad(E)=0.687 E(BOND)=111.685 E(ANGL)=64.738 | | E(DIHE)=2.067 E(IMPR)=3.441 E(VDW )=40.206 E(ELEC)=129.622 | | E(HARM)=80.821 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=2.082 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4940.776 E(kin)=6915.600 temperature=480.642 | | Etotal =-11856.376 grad(E)=34.274 E(BOND)=2562.716 E(ANGL)=1844.559 | | E(DIHE)=516.122 E(IMPR)=137.826 E(VDW )=1445.182 E(ELEC)=-19852.398 | | E(HARM)=1453.142 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=23.439 | | 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 100 steps ----------------------- | E(kin)+E(total)=1181.002 E(kin)=379.707 temperature=26.390 | | Etotal =929.377 grad(E)=1.604 E(BOND)=182.103 E(ANGL)=139.806 | | E(DIHE)=5.556 E(IMPR)=10.638 E(VDW )=109.612 E(ELEC)=374.870 | | E(HARM)=428.691 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=4.107 | | 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 649709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4387.126 E(kin)=7080.126 temperature=492.077 | | Etotal =-11467.253 grad(E)=34.936 E(BOND)=2583.679 E(ANGL)=1919.908 | | E(DIHE)=529.640 E(IMPR)=146.332 E(VDW )=1488.793 E(ELEC)=-19765.140 | | E(HARM)=1589.507 E(CDIH)=14.701 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)=-4386.633 E(kin)=7195.460 temperature=500.093 | | Etotal =-11582.093 grad(E)=34.875 E(BOND)=2623.988 E(ANGL)=1878.587 | | E(DIHE)=522.095 E(IMPR)=140.734 E(VDW )=1469.395 E(ELEC)=-19821.573 | | E(HARM)=1566.716 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=23.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.158 E(kin)=73.409 temperature=5.102 | | Etotal =73.244 grad(E)=0.586 E(BOND)=96.056 E(ANGL)=57.343 | | E(DIHE)=3.471 E(IMPR)=4.407 E(VDW )=27.919 E(ELEC)=74.735 | | E(HARM)=22.255 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=3.032 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4756.062 E(kin)=7008.887 temperature=487.126 | | Etotal =-11764.948 grad(E)=34.475 E(BOND)=2583.140 E(ANGL)=1855.902 | | E(DIHE)=518.113 E(IMPR)=138.796 E(VDW )=1453.253 E(ELEC)=-19842.123 | | E(HARM)=1491.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=23.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=999.090 E(kin)=339.587 temperature=23.602 | | Etotal =770.930 grad(E)=1.382 E(BOND)=161.299 E(ANGL)=119.932 | | E(DIHE)=5.703 E(IMPR)=9.154 E(VDW )=91.651 E(ELEC)=309.447 | | E(HARM)=354.329 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=3.788 | | 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 650480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4479.947 E(kin)=7424.984 temperature=516.045 | | Etotal =-11904.930 grad(E)=33.534 E(BOND)=2487.644 E(ANGL)=1812.757 | | E(DIHE)=519.256 E(IMPR)=134.606 E(VDW )=1511.729 E(ELEC)=-19877.809 | | E(HARM)=1472.762 E(CDIH)=10.658 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4376.009 E(kin)=7218.247 temperature=501.676 | | Etotal =-11594.256 grad(E)=34.782 E(BOND)=2618.414 E(ANGL)=1907.719 | | E(DIHE)=520.344 E(IMPR)=142.047 E(VDW )=1483.567 E(ELEC)=-19876.499 | | E(HARM)=1574.763 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=23.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.933 E(kin)=80.484 temperature=5.594 | | Etotal =108.483 grad(E)=0.620 E(BOND)=101.974 E(ANGL)=54.326 | | E(DIHE)=3.995 E(IMPR)=4.518 E(VDW )=16.490 E(ELEC)=87.332 | | E(HARM)=33.719 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=1.230 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4661.048 E(kin)=7061.227 temperature=490.763 | | Etotal =-11722.275 grad(E)=34.551 E(BOND)=2591.959 E(ANGL)=1868.856 | | E(DIHE)=518.671 E(IMPR)=139.609 E(VDW )=1460.832 E(ELEC)=-19850.717 | | E(HARM)=1511.940 E(CDIH)=12.922 E(NCS )=0.000 E(NOE )=23.653 | | 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 200 steps ----------------------- | E(kin)+E(total)=881.192 E(kin)=310.367 temperature=21.571 | | Etotal =673.911 grad(E)=1.243 E(BOND)=149.486 E(ANGL)=109.677 | | E(DIHE)=5.414 E(IMPR)=8.363 E(VDW )=80.872 E(ELEC)=271.931 | | E(HARM)=309.453 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=3.340 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.04355 -0.00521 -0.04132 ang. mom. [amu A/ps] : 213119.19763-230226.48927 59109.02465 kin. ener. [Kcal/mol] : 1.04737 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: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.03141 -0.00081 -0.03068 ang. mom. [amu A/ps] : 18653.84864 69540.96856 -40914.73248 kin. ener. [Kcal/mol] : 0.55627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 650546 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)=-5148.213 E(kin)=7190.968 temperature=499.780 | | Etotal =-12339.180 grad(E)=33.038 E(BOND)=2487.644 E(ANGL)=1812.757 | | E(DIHE)=1557.768 E(IMPR)=134.606 E(VDW )=1511.729 E(ELEC)=-19877.809 | | E(HARM)=0.000 E(CDIH)=10.658 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 | ------------------------------------------------------------------------------- NBONDS: found 650119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4117.673 E(kin)=7063.371 temperature=490.912 | | Etotal =-11181.044 grad(E)=34.509 E(BOND)=2600.541 E(ANGL)=1946.401 | | E(DIHE)=1446.191 E(IMPR)=172.739 E(VDW )=1159.182 E(ELEC)=-18545.866 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=27.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4617.866 E(kin)=7064.246 temperature=490.973 | | Etotal =-11682.113 grad(E)=33.982 E(BOND)=2535.566 E(ANGL)=1945.353 | | E(DIHE)=1480.253 E(IMPR)=153.504 E(VDW )=1464.297 E(ELEC)=-19302.914 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=27.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=345.285 E(kin)=108.210 temperature=7.521 | | Etotal =352.649 grad(E)=0.538 E(BOND)=94.216 E(ANGL)=68.339 | | E(DIHE)=28.686 E(IMPR)=10.787 E(VDW )=150.086 E(ELEC)=394.365 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=2.856 | | 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 645361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3398.446 E(kin)=7049.830 temperature=489.971 | | Etotal =-10448.276 grad(E)=35.862 E(BOND)=2577.326 E(ANGL)=2279.534 | | E(DIHE)=1495.698 E(IMPR)=194.107 E(VDW )=620.426 E(ELEC)=-17656.093 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=28.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3789.499 E(kin)=7107.412 temperature=493.973 | | Etotal =-10896.910 grad(E)=34.914 E(BOND)=2611.279 E(ANGL)=2119.659 | | E(DIHE)=1461.195 E(IMPR)=176.492 E(VDW )=789.922 E(ELEC)=-18094.094 | | E(HARM)=0.000 E(CDIH)=15.963 E(NCS )=0.000 E(NOE )=22.674 | | 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)=188.235 E(kin)=97.776 temperature=6.796 | | Etotal =228.395 grad(E)=0.476 E(BOND)=86.731 E(ANGL)=75.509 | | E(DIHE)=18.059 E(IMPR)=13.577 E(VDW )=159.971 E(ELEC)=260.785 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4203.682 E(kin)=7085.829 temperature=492.473 | | Etotal =-11289.511 grad(E)=34.448 E(BOND)=2573.422 E(ANGL)=2032.506 | | E(DIHE)=1470.724 E(IMPR)=164.998 E(VDW )=1127.109 E(ELEC)=-18698.504 | | E(HARM)=0.000 E(CDIH)=15.244 E(NCS )=0.000 E(NOE )=24.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=498.874 E(kin)=105.359 temperature=7.323 | | Etotal =492.340 grad(E)=0.689 E(BOND)=98.146 E(ANGL)=113.056 | | E(DIHE)=25.794 E(IMPR)=16.807 E(VDW )=371.152 E(ELEC)=690.708 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=3.694 | | 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 638413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3002.913 E(kin)=7165.534 temperature=498.013 | | Etotal =-10168.448 grad(E)=36.450 E(BOND)=2609.106 E(ANGL)=2232.356 | | E(DIHE)=1505.288 E(IMPR)=204.806 E(VDW )=406.155 E(ELEC)=-17167.492 | | E(HARM)=0.000 E(CDIH)=18.167 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3143.959 E(kin)=7150.940 temperature=496.998 | | Etotal =-10294.899 grad(E)=35.667 E(BOND)=2670.743 E(ANGL)=2215.301 | | E(DIHE)=1491.638 E(IMPR)=199.199 E(VDW )=490.530 E(ELEC)=-17407.875 | | E(HARM)=0.000 E(CDIH)=16.509 E(NCS )=0.000 E(NOE )=29.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.732 E(kin)=86.351 temperature=6.001 | | Etotal =110.820 grad(E)=0.496 E(BOND)=80.156 E(ANGL)=52.123 | | E(DIHE)=5.687 E(IMPR)=7.920 E(VDW )=76.586 E(ELEC)=143.812 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=3.533 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3850.441 E(kin)=7107.533 temperature=493.982 | | Etotal =-10957.974 grad(E)=34.854 E(BOND)=2605.862 E(ANGL)=2093.437 | | E(DIHE)=1477.695 E(IMPR)=176.398 E(VDW )=914.916 E(ELEC)=-18268.294 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=26.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=647.297 E(kin)=104.058 temperature=7.232 | | Etotal =620.908 grad(E)=0.854 E(BOND)=103.287 E(ANGL)=129.815 | | E(DIHE)=23.485 E(IMPR)=21.660 E(VDW )=428.769 E(ELEC)=833.730 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=4.115 | | 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 628447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2930.194 E(kin)=7339.019 temperature=510.070 | | Etotal =-10269.213 grad(E)=35.569 E(BOND)=2583.324 E(ANGL)=2208.797 | | E(DIHE)=1478.213 E(IMPR)=201.706 E(VDW )=437.765 E(ELEC)=-17213.303 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=21.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.901 E(kin)=7188.886 temperature=499.636 | | Etotal =-10075.786 grad(E)=35.957 E(BOND)=2700.879 E(ANGL)=2236.204 | | E(DIHE)=1495.068 E(IMPR)=205.287 E(VDW )=421.773 E(ELEC)=-17176.035 | | E(HARM)=0.000 E(CDIH)=16.398 E(NCS )=0.000 E(NOE )=24.641 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.813 E(kin)=95.897 temperature=6.665 | | Etotal =98.811 grad(E)=0.417 E(BOND)=71.543 E(ANGL)=43.984 | | E(DIHE)=9.986 E(IMPR)=7.563 E(VDW )=28.010 E(ELEC)=57.377 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=1.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3609.556 E(kin)=7127.871 temperature=495.395 | | Etotal =-10737.427 grad(E)=35.130 E(BOND)=2629.616 E(ANGL)=2129.129 | | E(DIHE)=1482.039 E(IMPR)=183.621 E(VDW )=791.630 E(ELEC)=-17995.230 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=25.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=699.398 E(kin)=107.986 temperature=7.505 | | Etotal =661.445 grad(E)=0.905 E(BOND)=104.754 E(ANGL)=130.171 | | E(DIHE)=22.252 E(IMPR)=22.861 E(VDW )=428.575 E(ELEC)=863.624 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=3.760 | | 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 621670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2891.327 E(kin)=7219.052 temperature=501.732 | | Etotal =-10110.378 grad(E)=35.376 E(BOND)=2641.651 E(ANGL)=2206.389 | | E(DIHE)=1484.121 E(IMPR)=202.084 E(VDW )=430.960 E(ELEC)=-17120.051 | | E(HARM)=0.000 E(CDIH)=15.506 E(NCS )=0.000 E(NOE )=28.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2895.799 E(kin)=7184.796 temperature=499.351 | | Etotal =-10080.595 grad(E)=35.974 E(BOND)=2702.951 E(ANGL)=2201.303 | | E(DIHE)=1497.206 E(IMPR)=194.820 E(VDW )=420.528 E(ELEC)=-17141.803 | | E(HARM)=0.000 E(CDIH)=17.129 E(NCS )=0.000 E(NOE )=27.271 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.696 E(kin)=66.274 temperature=4.606 | | Etotal =68.345 grad(E)=0.392 E(BOND)=66.284 E(ANGL)=46.989 | | E(DIHE)=12.818 E(IMPR)=4.486 E(VDW )=25.937 E(ELEC)=68.712 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3466.805 E(kin)=7139.256 temperature=496.186 | | Etotal =-10606.061 grad(E)=35.299 E(BOND)=2644.283 E(ANGL)=2143.564 | | E(DIHE)=1485.072 E(IMPR)=185.860 E(VDW )=717.410 E(ELEC)=-17824.544 | | E(HARM)=0.000 E(CDIH)=16.105 E(NCS )=0.000 E(NOE )=26.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=687.828 E(kin)=103.565 temperature=7.198 | | Etotal =648.051 grad(E)=0.894 E(BOND)=102.557 E(ANGL)=121.781 | | E(DIHE)=21.583 E(IMPR)=21.029 E(VDW )=411.230 E(ELEC)=845.077 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=3.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2868.889 E(kin)=7183.764 temperature=499.280 | | Etotal =-10052.653 grad(E)=35.698 E(BOND)=2635.713 E(ANGL)=2296.869 | | E(DIHE)=1465.440 E(IMPR)=198.043 E(VDW )=484.244 E(ELEC)=-17180.661 | | E(HARM)=0.000 E(CDIH)=23.207 E(NCS )=0.000 E(NOE )=24.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2857.671 E(kin)=7191.413 temperature=499.811 | | Etotal =-10049.083 grad(E)=36.024 E(BOND)=2712.680 E(ANGL)=2238.305 | | E(DIHE)=1481.387 E(IMPR)=202.773 E(VDW )=473.108 E(ELEC)=-17203.537 | | E(HARM)=0.000 E(CDIH)=16.197 E(NCS )=0.000 E(NOE )=30.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.491 E(kin)=56.000 temperature=3.892 | | Etotal =57.144 grad(E)=0.397 E(BOND)=54.373 E(ANGL)=48.289 | | E(DIHE)=7.686 E(IMPR)=5.344 E(VDW )=36.384 E(ELEC)=38.416 | | E(HARM)=0.000 E(CDIH)=4.681 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 300 steps ----------------------------- | E(kin)+E(total)=-3365.282 E(kin)=7147.949 temperature=496.790 | | Etotal =-10513.231 grad(E)=35.420 E(BOND)=2655.683 E(ANGL)=2159.354 | | E(DIHE)=1484.458 E(IMPR)=188.679 E(VDW )=676.693 E(ELEC)=-17721.043 | | E(HARM)=0.000 E(CDIH)=16.120 E(NCS )=0.000 E(NOE )=26.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=667.722 E(kin)=99.190 temperature=6.894 | | Etotal =627.380 grad(E)=0.875 E(BOND)=99.536 E(ANGL)=118.297 | | E(DIHE)=19.998 E(IMPR)=20.322 E(VDW )=386.569 E(ELEC)=805.567 | | E(HARM)=0.000 E(CDIH)=4.641 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 612025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2681.091 E(kin)=7115.496 temperature=494.535 | | Etotal =-9796.587 grad(E)=36.449 E(BOND)=2721.311 E(ANGL)=2282.678 | | E(DIHE)=1462.826 E(IMPR)=233.851 E(VDW )=425.615 E(ELEC)=-16971.516 | | E(HARM)=0.000 E(CDIH)=18.033 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2788.860 E(kin)=7170.264 temperature=498.341 | | Etotal =-9959.124 grad(E)=36.076 E(BOND)=2703.836 E(ANGL)=2252.016 | | E(DIHE)=1482.659 E(IMPR)=210.296 E(VDW )=461.475 E(ELEC)=-17113.592 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=27.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.825 E(kin)=61.369 temperature=4.265 | | Etotal =78.728 grad(E)=0.319 E(BOND)=51.637 E(ANGL)=41.157 | | E(DIHE)=9.980 E(IMPR)=10.349 E(VDW )=21.934 E(ELEC)=61.769 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3282.936 E(kin)=7151.136 temperature=497.012 | | Etotal =-10434.073 grad(E)=35.513 E(BOND)=2662.562 E(ANGL)=2172.591 | | E(DIHE)=1484.201 E(IMPR)=191.767 E(VDW )=645.947 E(ELEC)=-17634.264 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=26.885 | | 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 350 steps ----------------------- | E(kin)+E(total)=650.476 E(kin)=95.037 temperature=6.605 | | Etotal =613.073 grad(E)=0.851 E(BOND)=95.692 E(ANGL)=115.275 | | E(DIHE)=18.905 E(IMPR)=20.652 E(VDW )=365.825 E(ELEC)=775.861 | | E(HARM)=0.000 E(CDIH)=4.832 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 | ------------------------------------------------------------------------------- NBONDS: found 608582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2723.172 E(kin)=7210.791 temperature=501.158 | | Etotal =-9933.963 grad(E)=36.256 E(BOND)=2723.552 E(ANGL)=2277.269 | | E(DIHE)=1457.933 E(IMPR)=193.965 E(VDW )=391.033 E(ELEC)=-17017.142 | | E(HARM)=0.000 E(CDIH)=16.795 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2669.899 E(kin)=7202.111 temperature=500.555 | | Etotal =-9872.010 grad(E)=36.200 E(BOND)=2720.175 E(ANGL)=2269.539 | | E(DIHE)=1465.237 E(IMPR)=204.606 E(VDW )=396.177 E(ELEC)=-16971.358 | | E(HARM)=0.000 E(CDIH)=15.031 E(NCS )=0.000 E(NOE )=28.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.764 E(kin)=45.061 temperature=3.132 | | Etotal =50.791 grad(E)=0.213 E(BOND)=49.714 E(ANGL)=29.492 | | E(DIHE)=8.246 E(IMPR)=12.223 E(VDW )=12.882 E(ELEC)=44.936 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=3.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3206.307 E(kin)=7157.508 temperature=497.455 | | Etotal =-10363.815 grad(E)=35.599 E(BOND)=2669.763 E(ANGL)=2184.710 | | E(DIHE)=1481.831 E(IMPR)=193.372 E(VDW )=614.726 E(ELEC)=-17551.401 | | E(HARM)=0.000 E(CDIH)=16.087 E(NCS )=0.000 E(NOE )=27.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=641.400 E(kin)=91.875 temperature=6.385 | | Etotal =603.118 grad(E)=0.831 E(BOND)=93.190 E(ANGL)=112.978 | | E(DIHE)=18.988 E(IMPR)=20.246 E(VDW )=352.056 E(ELEC)=758.309 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=4.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2585.577 E(kin)=7225.220 temperature=502.161 | | Etotal =-9810.797 grad(E)=36.139 E(BOND)=2761.340 E(ANGL)=2269.753 | | E(DIHE)=1476.983 E(IMPR)=223.223 E(VDW )=402.608 E(ELEC)=-16987.076 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=30.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.630 E(kin)=7176.898 temperature=498.802 | | Etotal =-9856.528 grad(E)=36.232 E(BOND)=2704.651 E(ANGL)=2279.707 | | E(DIHE)=1472.490 E(IMPR)=215.279 E(VDW )=370.122 E(ELEC)=-16939.489 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=25.441 | | 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)=53.510 E(kin)=43.207 temperature=3.003 | | Etotal =70.984 grad(E)=0.172 E(BOND)=61.102 E(ANGL)=34.520 | | E(DIHE)=13.925 E(IMPR)=6.956 E(VDW )=32.523 E(ELEC)=47.857 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3147.787 E(kin)=7159.663 temperature=497.605 | | Etotal =-10307.450 grad(E)=35.669 E(BOND)=2673.640 E(ANGL)=2195.265 | | E(DIHE)=1480.793 E(IMPR)=195.806 E(VDW )=587.548 E(ELEC)=-17483.411 | | E(HARM)=0.000 E(CDIH)=15.996 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=627.214 E(kin)=88.021 temperature=6.118 | | Etotal =591.025 grad(E)=0.810 E(BOND)=90.854 E(ANGL)=111.218 | | E(DIHE)=18.726 E(IMPR)=20.424 E(VDW )=340.879 E(ELEC)=740.524 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2633.227 E(kin)=7186.889 temperature=499.497 | | Etotal =-9820.116 grad(E)=36.378 E(BOND)=2841.229 E(ANGL)=2228.344 | | E(DIHE)=1465.860 E(IMPR)=212.238 E(VDW )=419.110 E(ELEC)=-17029.303 | | E(HARM)=0.000 E(CDIH)=17.191 E(NCS )=0.000 E(NOE )=25.215 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2643.061 E(kin)=7199.797 temperature=500.394 | | Etotal =-9842.858 grad(E)=36.265 E(BOND)=2720.131 E(ANGL)=2262.650 | | E(DIHE)=1472.963 E(IMPR)=212.165 E(VDW )=391.967 E(ELEC)=-16939.173 | | E(HARM)=0.000 E(CDIH)=13.097 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 50 steps ----------------------- | E(kin)+E(total)=32.700 E(kin)=53.281 temperature=3.703 | | Etotal =54.389 grad(E)=0.220 E(BOND)=52.346 E(ANGL)=44.123 | | E(DIHE)=10.892 E(IMPR)=8.604 E(VDW )=26.936 E(ELEC)=32.877 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3097.314 E(kin)=7163.676 temperature=497.884 | | Etotal =-10260.991 grad(E)=35.729 E(BOND)=2678.289 E(ANGL)=2202.004 | | E(DIHE)=1480.010 E(IMPR)=197.442 E(VDW )=567.990 E(ELEC)=-17428.987 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=26.556 | | 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 500 steps ----------------------- | E(kin)+E(total)=614.078 E(kin)=86.034 temperature=5.979 | | Etotal =578.015 grad(E)=0.792 E(BOND)=88.868 E(ANGL)=108.332 | | E(DIHE)=18.248 E(IMPR)=20.172 E(VDW )=328.777 E(ELEC)=721.321 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2631.461 E(kin)=7204.793 temperature=500.741 | | Etotal =-9836.253 grad(E)=36.163 E(BOND)=2797.006 E(ANGL)=2223.463 | | E(DIHE)=1455.262 E(IMPR)=220.440 E(VDW )=417.214 E(ELEC)=-16995.910 | | E(HARM)=0.000 E(CDIH)=22.582 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.310 E(kin)=7194.446 temperature=500.022 | | Etotal =-9841.755 grad(E)=36.258 E(BOND)=2721.150 E(ANGL)=2261.451 | | E(DIHE)=1449.497 E(IMPR)=211.993 E(VDW )=429.933 E(ELEC)=-16954.121 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=20.842 | | 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)=36.424 E(kin)=56.762 temperature=3.945 | | Etotal =62.912 grad(E)=0.271 E(BOND)=55.539 E(ANGL)=48.095 | | E(DIHE)=5.434 E(IMPR)=6.308 E(VDW )=25.345 E(ELEC)=39.604 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=3.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3056.405 E(kin)=7166.473 temperature=498.078 | | Etotal =-10222.878 grad(E)=35.777 E(BOND)=2682.185 E(ANGL)=2207.408 | | E(DIHE)=1477.236 E(IMPR)=198.765 E(VDW )=555.439 E(ELEC)=-17385.817 | | E(HARM)=0.000 E(CDIH)=15.869 E(NCS )=0.000 E(NOE )=26.036 | | 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 550 steps ----------------------- | E(kin)+E(total)=599.723 E(kin)=84.262 temperature=5.856 | | Etotal =564.459 grad(E)=0.775 E(BOND)=87.246 E(ANGL)=105.694 | | E(DIHE)=19.553 E(IMPR)=19.775 E(VDW )=316.071 E(ELEC)=701.272 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=5.004 | | 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 605928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2729.893 E(kin)=7181.895 temperature=499.150 | | Etotal =-9911.788 grad(E)=36.248 E(BOND)=2742.711 E(ANGL)=2255.622 | | E(DIHE)=1484.973 E(IMPR)=204.760 E(VDW )=436.099 E(ELEC)=-17079.168 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=30.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2688.321 E(kin)=7206.091 temperature=500.831 | | Etotal =-9894.412 grad(E)=36.161 E(BOND)=2704.629 E(ANGL)=2267.995 | | E(DIHE)=1458.075 E(IMPR)=213.619 E(VDW )=438.851 E(ELEC)=-17024.696 | | E(HARM)=0.000 E(CDIH)=17.661 E(NCS )=0.000 E(NOE )=29.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.416 E(kin)=38.334 temperature=2.664 | | Etotal =47.254 grad(E)=0.211 E(BOND)=53.880 E(ANGL)=39.326 | | E(DIHE)=13.234 E(IMPR)=4.000 E(VDW )=16.273 E(ELEC)=49.830 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=3.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3025.731 E(kin)=7169.775 temperature=498.307 | | Etotal =-10195.506 grad(E)=35.809 E(BOND)=2684.056 E(ANGL)=2212.457 | | E(DIHE)=1475.639 E(IMPR)=200.003 E(VDW )=545.724 E(ELEC)=-17355.724 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=26.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=583.213 E(kin)=82.163 temperature=5.710 | | Etotal =548.170 grad(E)=0.752 E(BOND)=85.193 E(ANGL)=103.197 | | E(DIHE)=19.827 E(IMPR)=19.407 E(VDW )=304.362 E(ELEC)=678.947 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2646.022 E(kin)=7164.695 temperature=497.954 | | Etotal =-9810.717 grad(E)=36.448 E(BOND)=2757.212 E(ANGL)=2297.353 | | E(DIHE)=1458.764 E(IMPR)=213.203 E(VDW )=452.982 E(ELEC)=-17024.551 | | E(HARM)=0.000 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=18.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2718.838 E(kin)=7183.649 temperature=499.272 | | Etotal =-9902.487 grad(E)=36.075 E(BOND)=2697.194 E(ANGL)=2260.956 | | E(DIHE)=1467.328 E(IMPR)=217.255 E(VDW )=448.104 E(ELEC)=-17037.360 | | E(HARM)=0.000 E(CDIH)=14.662 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)=37.424 E(kin)=48.368 temperature=3.362 | | Etotal =64.662 grad(E)=0.324 E(BOND)=39.481 E(ANGL)=36.142 | | E(DIHE)=7.263 E(IMPR)=6.912 E(VDW )=17.140 E(ELEC)=50.461 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=7.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3002.124 E(kin)=7170.842 temperature=498.382 | | Etotal =-10172.966 grad(E)=35.830 E(BOND)=2685.066 E(ANGL)=2216.188 | | E(DIHE)=1475.000 E(IMPR)=201.330 E(VDW )=538.214 E(ELEC)=-17331.234 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=26.556 | | 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 650 steps ----------------------- | E(kin)+E(total)=566.365 E(kin)=80.157 temperature=5.571 | | Etotal =532.723 grad(E)=0.731 E(BOND)=82.654 E(ANGL)=100.489 | | E(DIHE)=19.283 E(IMPR)=19.299 E(VDW )=293.615 E(ELEC)=657.953 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=5.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2667.245 E(kin)=7264.927 temperature=504.921 | | Etotal =-9932.172 grad(E)=36.052 E(BOND)=2726.422 E(ANGL)=2174.656 | | E(DIHE)=1453.858 E(IMPR)=216.903 E(VDW )=467.604 E(ELEC)=-17018.828 | | E(HARM)=0.000 E(CDIH)=17.395 E(NCS )=0.000 E(NOE )=29.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.546 E(kin)=7198.701 temperature=500.318 | | Etotal =-9832.247 grad(E)=36.183 E(BOND)=2710.938 E(ANGL)=2245.614 | | E(DIHE)=1458.100 E(IMPR)=219.903 E(VDW )=467.381 E(ELEC)=-16975.409 | | E(HARM)=0.000 E(CDIH)=17.779 E(NCS )=0.000 E(NOE )=23.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.104 E(kin)=46.649 temperature=3.242 | | Etotal =53.209 grad(E)=0.285 E(BOND)=42.583 E(ANGL)=38.014 | | E(DIHE)=5.257 E(IMPR)=7.603 E(VDW )=11.172 E(ELEC)=34.999 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=4.883 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2975.797 E(kin)=7172.832 temperature=498.520 | | Etotal =-10148.629 grad(E)=35.855 E(BOND)=2686.914 E(ANGL)=2218.289 | | E(DIHE)=1473.793 E(IMPR)=202.656 E(VDW )=533.155 E(ELEC)=-17305.818 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=26.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=553.997 E(kin)=78.569 temperature=5.461 | | Etotal =520.985 grad(E)=0.715 E(BOND)=80.732 E(ANGL)=97.659 | | E(DIHE)=19.136 E(IMPR)=19.310 E(VDW )=283.537 E(ELEC)=640.676 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=5.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2591.814 E(kin)=7263.530 temperature=504.823 | | Etotal =-9855.343 grad(E)=36.161 E(BOND)=2728.970 E(ANGL)=2194.020 | | E(DIHE)=1453.628 E(IMPR)=208.347 E(VDW )=432.086 E(ELEC)=-16918.513 | | E(HARM)=0.000 E(CDIH)=18.890 E(NCS )=0.000 E(NOE )=27.230 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2631.893 E(kin)=7184.877 temperature=499.357 | | Etotal =-9816.770 grad(E)=36.269 E(BOND)=2703.540 E(ANGL)=2241.183 | | E(DIHE)=1458.519 E(IMPR)=206.922 E(VDW )=490.182 E(ELEC)=-16959.299 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=24.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.798 E(kin)=49.873 temperature=3.466 | | Etotal =67.932 grad(E)=0.432 E(BOND)=47.244 E(ANGL)=35.267 | | E(DIHE)=5.807 E(IMPR)=5.480 E(VDW )=37.379 E(ELEC)=25.917 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=4.060 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-2952.870 E(kin)=7173.635 temperature=498.576 | | Etotal =-10126.505 grad(E)=35.882 E(BOND)=2688.023 E(ANGL)=2219.816 | | E(DIHE)=1472.774 E(IMPR)=202.941 E(VDW )=530.290 E(ELEC)=-17282.717 | | E(HARM)=0.000 E(CDIH)=16.129 E(NCS )=0.000 E(NOE )=26.240 | | 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 750 steps ----------------------- | E(kin)+E(total)=542.177 E(kin)=77.048 temperature=5.355 | | Etotal =510.382 grad(E)=0.707 E(BOND)=79.052 E(ANGL)=94.958 | | E(DIHE)=18.935 E(IMPR)=18.739 E(VDW )=274.303 E(ELEC)=624.994 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=5.271 | | 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 612206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2623.740 E(kin)=7141.575 temperature=496.347 | | Etotal =-9765.315 grad(E)=36.423 E(BOND)=2734.206 E(ANGL)=2249.118 | | E(DIHE)=1450.029 E(IMPR)=212.516 E(VDW )=434.213 E(ELEC)=-16883.962 | | E(HARM)=0.000 E(CDIH)=16.130 E(NCS )=0.000 E(NOE )=22.434 | | 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)=-2709.679 E(kin)=7194.737 temperature=500.042 | | Etotal =-9904.416 grad(E)=36.186 E(BOND)=2688.508 E(ANGL)=2201.825 | | E(DIHE)=1461.378 E(IMPR)=201.832 E(VDW )=407.009 E(ELEC)=-16901.222 | | E(HARM)=0.000 E(CDIH)=12.961 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.023 E(kin)=64.509 temperature=4.483 | | Etotal =76.865 grad(E)=0.272 E(BOND)=39.208 E(ANGL)=47.876 | | E(DIHE)=8.517 E(IMPR)=8.795 E(VDW )=37.165 E(ELEC)=26.481 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2937.671 E(kin)=7174.954 temperature=498.667 | | Etotal =-10112.625 grad(E)=35.901 E(BOND)=2688.053 E(ANGL)=2218.691 | | E(DIHE)=1472.062 E(IMPR)=202.872 E(VDW )=522.585 E(ELEC)=-17258.874 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=26.056 | | 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 800 steps ----------------------- | E(kin)+E(total)=528.418 E(kin)=76.495 temperature=5.317 | | Etotal =497.463 grad(E)=0.692 E(BOND)=77.167 E(ANGL)=92.821 | | E(DIHE)=18.662 E(IMPR)=18.279 E(VDW )=267.425 E(ELEC)=612.189 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=5.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2623.064 E(kin)=7145.527 temperature=496.622 | | Etotal =-9768.591 grad(E)=36.784 E(BOND)=2708.126 E(ANGL)=2247.062 | | E(DIHE)=1425.085 E(IMPR)=206.430 E(VDW )=308.948 E(ELEC)=-16700.051 | | E(HARM)=0.000 E(CDIH)=11.925 E(NCS )=0.000 E(NOE )=23.884 | | 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)=-2645.837 E(kin)=7196.736 temperature=500.181 | | Etotal =-9842.573 grad(E)=36.229 E(BOND)=2706.337 E(ANGL)=2212.313 | | E(DIHE)=1439.763 E(IMPR)=210.419 E(VDW )=382.231 E(ELEC)=-16834.900 | | E(HARM)=0.000 E(CDIH)=15.615 E(NCS )=0.000 E(NOE )=25.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.653 E(kin)=51.957 temperature=3.611 | | Etotal =54.008 grad(E)=0.452 E(BOND)=43.066 E(ANGL)=44.358 | | E(DIHE)=9.119 E(IMPR)=4.801 E(VDW )=30.567 E(ELEC)=65.146 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=3.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2920.504 E(kin)=7176.235 temperature=498.756 | | Etotal =-10096.739 grad(E)=35.921 E(BOND)=2689.129 E(ANGL)=2218.316 | | E(DIHE)=1470.162 E(IMPR)=203.315 E(VDW )=514.329 E(ELEC)=-17233.934 | | E(HARM)=0.000 E(CDIH)=15.912 E(NCS )=0.000 E(NOE )=26.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=517.229 E(kin)=75.448 temperature=5.244 | | Etotal =486.951 grad(E)=0.684 E(BOND)=75.710 E(ANGL)=90.702 | | E(DIHE)=19.760 E(IMPR)=17.860 E(VDW )=261.639 E(ELEC)=602.438 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=5.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2717.470 E(kin)=7137.948 temperature=496.095 | | Etotal =-9855.417 grad(E)=36.684 E(BOND)=2703.922 E(ANGL)=2213.617 | | E(DIHE)=1446.516 E(IMPR)=197.299 E(VDW )=509.090 E(ELEC)=-16979.095 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=36.324 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2706.506 E(kin)=7206.360 temperature=500.850 | | Etotal =-9912.866 grad(E)=36.098 E(BOND)=2686.642 E(ANGL)=2189.468 | | E(DIHE)=1439.145 E(IMPR)=198.673 E(VDW )=387.378 E(ELEC)=-16856.594 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=27.335 | | 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)=31.077 E(kin)=46.512 temperature=3.233 | | Etotal =50.281 grad(E)=0.421 E(BOND)=35.183 E(ANGL)=42.291 | | E(DIHE)=16.362 E(IMPR)=3.998 E(VDW )=67.824 E(ELEC)=100.132 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=6.338 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2908.615 E(kin)=7177.909 temperature=498.873 | | Etotal =-10086.524 grad(E)=35.930 E(BOND)=2688.990 E(ANGL)=2216.713 | | E(DIHE)=1468.439 E(IMPR)=203.058 E(VDW )=507.276 E(ELEC)=-17212.971 | | E(HARM)=0.000 E(CDIH)=15.866 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 900 steps ----------------------- | E(kin)+E(total)=505.094 E(kin)=74.458 temperature=5.175 | | Etotal =475.250 grad(E)=0.674 E(BOND)=74.045 E(ANGL)=88.954 | | E(DIHE)=20.835 E(IMPR)=17.414 E(VDW )=256.424 E(ELEC)=592.281 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2736.287 E(kin)=7175.630 temperature=498.714 | | Etotal =-9911.917 grad(E)=36.205 E(BOND)=2635.427 E(ANGL)=2248.882 | | E(DIHE)=1459.526 E(IMPR)=210.407 E(VDW )=482.285 E(ELEC)=-16993.985 | | E(HARM)=0.000 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=34.360 | | 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)=-2726.691 E(kin)=7196.346 temperature=500.154 | | Etotal =-9923.037 grad(E)=36.061 E(BOND)=2685.314 E(ANGL)=2182.932 | | E(DIHE)=1464.438 E(IMPR)=198.425 E(VDW )=510.970 E(ELEC)=-17010.565 | | E(HARM)=0.000 E(CDIH)=17.972 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.237 E(kin)=45.710 temperature=3.177 | | Etotal =50.987 grad(E)=0.393 E(BOND)=40.476 E(ANGL)=50.215 | | E(DIHE)=7.221 E(IMPR)=8.844 E(VDW )=21.675 E(ELEC)=44.485 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2899.040 E(kin)=7178.879 temperature=498.940 | | Etotal =-10077.919 grad(E)=35.937 E(BOND)=2688.797 E(ANGL)=2214.935 | | E(DIHE)=1468.228 E(IMPR)=202.814 E(VDW )=507.470 E(ELEC)=-17202.318 | | E(HARM)=0.000 E(CDIH)=15.977 E(NCS )=0.000 E(NOE )=26.176 | | 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 950 steps ----------------------- | E(kin)+E(total)=493.322 E(kin)=73.342 temperature=5.097 | | Etotal =464.160 grad(E)=0.662 E(BOND)=72.671 E(ANGL)=87.670 | | E(DIHE)=20.367 E(IMPR)=17.102 E(VDW )=249.635 E(ELEC)=578.343 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=5.289 | | 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 616613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2663.553 E(kin)=7219.203 temperature=501.743 | | Etotal =-9882.756 grad(E)=36.093 E(BOND)=2640.127 E(ANGL)=2229.156 | | E(DIHE)=1462.748 E(IMPR)=212.514 E(VDW )=509.489 E(ELEC)=-16970.332 | | E(HARM)=0.000 E(CDIH)=15.727 E(NCS )=0.000 E(NOE )=17.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2683.032 E(kin)=7186.131 temperature=499.444 | | Etotal =-9869.163 grad(E)=36.059 E(BOND)=2681.563 E(ANGL)=2208.487 | | E(DIHE)=1452.000 E(IMPR)=208.558 E(VDW )=481.007 E(ELEC)=-16937.863 | | E(HARM)=0.000 E(CDIH)=14.025 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.035 E(kin)=46.704 temperature=3.246 | | Etotal =52.063 grad(E)=0.284 E(BOND)=47.931 E(ANGL)=41.289 | | E(DIHE)=5.892 E(IMPR)=7.624 E(VDW )=42.330 E(ELEC)=58.159 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=4.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2888.240 E(kin)=7179.242 temperature=498.965 | | Etotal =-10067.482 grad(E)=35.943 E(BOND)=2688.435 E(ANGL)=2214.613 | | E(DIHE)=1467.417 E(IMPR)=203.101 E(VDW )=506.147 E(ELEC)=-17189.095 | | E(HARM)=0.000 E(CDIH)=15.879 E(NCS )=0.000 E(NOE )=26.020 | | 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 1000 steps ----------------------- | E(kin)+E(total)=483.190 E(kin)=72.261 temperature=5.022 | | Etotal =454.838 grad(E)=0.649 E(BOND)=71.654 E(ANGL)=85.959 | | E(DIHE)=20.207 E(IMPR)=16.803 E(VDW )=243.567 E(ELEC)=566.787 | | E(HARM)=0.000 E(CDIH)=5.038 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 | ------------------------------------------------------------------------------- NBONDS: found 617715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2708.460 E(kin)=7222.476 temperature=501.970 | | Etotal =-9930.936 grad(E)=35.977 E(BOND)=2646.258 E(ANGL)=2125.499 | | E(DIHE)=1460.839 E(IMPR)=201.906 E(VDW )=425.639 E(ELEC)=-16833.667 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=32.479 | | 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)=-2693.891 E(kin)=7199.855 temperature=500.398 | | Etotal =-9893.746 grad(E)=35.979 E(BOND)=2672.886 E(ANGL)=2208.550 | | E(DIHE)=1452.441 E(IMPR)=206.815 E(VDW )=463.511 E(ELEC)=-16937.249 | | E(HARM)=0.000 E(CDIH)=13.444 E(NCS )=0.000 E(NOE )=25.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.607 E(kin)=45.804 temperature=3.183 | | Etotal =48.878 grad(E)=0.344 E(BOND)=41.796 E(ANGL)=49.013 | | E(DIHE)=8.678 E(IMPR)=6.183 E(VDW )=26.094 E(ELEC)=49.313 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=5.718 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2878.985 E(kin)=7180.223 temperature=499.034 | | Etotal =-10059.209 grad(E)=35.945 E(BOND)=2687.695 E(ANGL)=2214.324 | | E(DIHE)=1466.704 E(IMPR)=203.278 E(VDW )=504.117 E(ELEC)=-17177.102 | | E(HARM)=0.000 E(CDIH)=15.763 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 1050 steps ----------------------- | E(kin)+E(total)=473.374 E(kin)=71.360 temperature=4.960 | | Etotal =445.543 grad(E)=0.638 E(BOND)=70.597 E(ANGL)=84.576 | | E(DIHE)=20.065 E(IMPR)=16.472 E(VDW )=237.938 E(ELEC)=555.826 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=5.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2653.336 E(kin)=7185.868 temperature=499.426 | | Etotal =-9839.204 grad(E)=35.870 E(BOND)=2622.346 E(ANGL)=2145.033 | | E(DIHE)=1469.447 E(IMPR)=208.524 E(VDW )=419.298 E(ELEC)=-16747.904 | | E(HARM)=0.000 E(CDIH)=15.789 E(NCS )=0.000 E(NOE )=28.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2666.478 E(kin)=7186.694 temperature=499.483 | | Etotal =-9853.173 grad(E)=36.009 E(BOND)=2668.855 E(ANGL)=2175.194 | | E(DIHE)=1467.180 E(IMPR)=209.700 E(VDW )=441.935 E(ELEC)=-16857.796 | | E(HARM)=0.000 E(CDIH)=14.719 E(NCS )=0.000 E(NOE )=27.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.781 E(kin)=52.848 temperature=3.673 | | Etotal =60.403 grad(E)=0.326 E(BOND)=52.601 E(ANGL)=47.472 | | E(DIHE)=10.375 E(IMPR)=7.265 E(VDW )=12.286 E(ELEC)=59.829 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=5.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2869.326 E(kin)=7180.517 temperature=499.054 | | Etotal =-10049.843 grad(E)=35.948 E(BOND)=2686.838 E(ANGL)=2212.546 | | E(DIHE)=1466.726 E(IMPR)=203.570 E(VDW )=501.290 E(ELEC)=-17162.588 | | E(HARM)=0.000 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=26.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=464.677 E(kin)=70.637 temperature=4.909 | | Etotal =437.600 grad(E)=0.628 E(BOND)=69.990 E(ANGL)=83.647 | | E(DIHE)=19.729 E(IMPR)=16.223 E(VDW )=232.843 E(ELEC)=547.253 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=5.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2802.883 E(kin)=7208.643 temperature=501.009 | | Etotal =-10011.527 grad(E)=35.580 E(BOND)=2573.971 E(ANGL)=2258.087 | | E(DIHE)=1474.378 E(IMPR)=212.552 E(VDW )=369.144 E(ELEC)=-16940.917 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=24.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.483 E(kin)=7212.497 temperature=501.277 | | Etotal =-9873.979 grad(E)=35.974 E(BOND)=2665.294 E(ANGL)=2233.888 | | E(DIHE)=1464.327 E(IMPR)=210.921 E(VDW )=424.823 E(ELEC)=-16912.145 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=25.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.070 E(kin)=66.062 temperature=4.591 | | Etotal =104.939 grad(E)=0.428 E(BOND)=55.866 E(ANGL)=42.355 | | E(DIHE)=7.731 E(IMPR)=5.450 E(VDW )=39.235 E(ELEC)=84.423 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=4.900 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2860.289 E(kin)=7181.908 temperature=499.151 | | Etotal =-10042.197 grad(E)=35.949 E(BOND)=2685.902 E(ANGL)=2213.474 | | E(DIHE)=1466.621 E(IMPR)=203.889 E(VDW )=497.966 E(ELEC)=-17151.699 | | E(HARM)=0.000 E(CDIH)=15.617 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 1150 steps ----------------------- | E(kin)+E(total)=456.656 E(kin)=70.745 temperature=4.917 | | Etotal =430.038 grad(E)=0.620 E(BOND)=69.574 E(ANGL)=82.399 | | E(DIHE)=19.368 E(IMPR)=15.978 E(VDW )=228.405 E(ELEC)=537.943 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=5.310 | | 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 617893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2716.172 E(kin)=7127.640 temperature=495.379 | | Etotal =-9843.812 grad(E)=35.802 E(BOND)=2644.957 E(ANGL)=2226.327 | | E(DIHE)=1488.615 E(IMPR)=216.559 E(VDW )=461.453 E(ELEC)=-16927.721 | | E(HARM)=0.000 E(CDIH)=21.746 E(NCS )=0.000 E(NOE )=24.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2754.272 E(kin)=7182.018 temperature=499.158 | | Etotal =-9936.291 grad(E)=35.831 E(BOND)=2647.009 E(ANGL)=2201.129 | | E(DIHE)=1471.365 E(IMPR)=204.225 E(VDW )=405.247 E(ELEC)=-16904.011 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=22.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.336 E(kin)=53.953 temperature=3.750 | | Etotal =65.844 grad(E)=0.368 E(BOND)=45.658 E(ANGL)=47.261 | | E(DIHE)=6.674 E(IMPR)=11.527 E(VDW )=26.785 E(ELEC)=60.434 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=2.939 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2855.872 E(kin)=7181.912 temperature=499.151 | | Etotal =-10037.784 grad(E)=35.944 E(BOND)=2684.281 E(ANGL)=2212.959 | | E(DIHE)=1466.819 E(IMPR)=203.903 E(VDW )=494.102 E(ELEC)=-17141.379 | | E(HARM)=0.000 E(CDIH)=15.656 E(NCS )=0.000 E(NOE )=25.874 | | 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 1200 steps ----------------------- | E(kin)+E(total)=447.615 E(kin)=70.126 temperature=4.874 | | Etotal =421.729 grad(E)=0.612 E(BOND)=69.182 E(ANGL)=81.276 | | E(DIHE)=19.033 E(IMPR)=15.818 E(VDW )=224.429 E(ELEC)=529.082 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2613.332 E(kin)=7268.471 temperature=505.167 | | Etotal =-9881.804 grad(E)=35.667 E(BOND)=2649.667 E(ANGL)=2246.150 | | E(DIHE)=1457.388 E(IMPR)=222.592 E(VDW )=483.568 E(ELEC)=-16962.217 | | E(HARM)=0.000 E(CDIH)=8.676 E(NCS )=0.000 E(NOE )=12.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.778 E(kin)=7184.703 temperature=499.345 | | Etotal =-9827.480 grad(E)=35.950 E(BOND)=2668.865 E(ANGL)=2216.099 | | E(DIHE)=1472.919 E(IMPR)=220.281 E(VDW )=459.578 E(ELEC)=-16900.179 | | E(HARM)=0.000 E(CDIH)=14.075 E(NCS )=0.000 E(NOE )=20.884 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.428 E(kin)=55.291 temperature=3.843 | | Etotal =60.527 grad(E)=0.257 E(BOND)=54.779 E(ANGL)=39.399 | | E(DIHE)=9.940 E(IMPR)=5.578 E(VDW )=28.394 E(ELEC)=47.261 | | E(HARM)=0.000 E(CDIH)=3.425 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2847.348 E(kin)=7182.024 temperature=499.159 | | Etotal =-10029.372 grad(E)=35.944 E(BOND)=2683.665 E(ANGL)=2213.085 | | E(DIHE)=1467.063 E(IMPR)=204.558 E(VDW )=492.722 E(ELEC)=-17131.731 | | E(HARM)=0.000 E(CDIH)=15.592 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 1250 steps ----------------------- | E(kin)+E(total)=440.622 E(kin)=69.595 temperature=4.837 | | Etotal =415.435 grad(E)=0.602 E(BOND)=68.731 E(ANGL)=80.025 | | E(DIHE)=18.792 E(IMPR)=15.866 E(VDW )=220.072 E(ELEC)=520.628 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2662.916 E(kin)=7213.937 temperature=501.377 | | Etotal =-9876.853 grad(E)=36.091 E(BOND)=2648.112 E(ANGL)=2205.389 | | E(DIHE)=1438.551 E(IMPR)=219.287 E(VDW )=323.344 E(ELEC)=-16748.085 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=28.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.100 E(kin)=7200.675 temperature=500.455 | | Etotal =-9867.775 grad(E)=35.974 E(BOND)=2665.568 E(ANGL)=2196.535 | | E(DIHE)=1445.207 E(IMPR)=217.921 E(VDW )=417.334 E(ELEC)=-16851.663 | | E(HARM)=0.000 E(CDIH)=16.575 E(NCS )=0.000 E(NOE )=24.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.558 E(kin)=54.059 temperature=3.757 | | Etotal =52.378 grad(E)=0.226 E(BOND)=49.707 E(ANGL)=39.312 | | E(DIHE)=9.993 E(IMPR)=12.754 E(VDW )=36.323 E(ELEC)=79.293 | | E(HARM)=0.000 E(CDIH)=5.861 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2840.415 E(kin)=7182.741 temperature=499.209 | | Etotal =-10023.157 grad(E)=35.946 E(BOND)=2682.968 E(ANGL)=2212.448 | | E(DIHE)=1466.222 E(IMPR)=205.072 E(VDW )=489.822 E(ELEC)=-17120.959 | | E(HARM)=0.000 E(CDIH)=15.630 E(NCS )=0.000 E(NOE )=25.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=433.478 E(kin)=69.155 temperature=4.806 | | Etotal =408.680 grad(E)=0.592 E(BOND)=68.186 E(ANGL)=78.913 | | E(DIHE)=19.002 E(IMPR)=15.966 E(VDW )=216.402 E(ELEC)=513.587 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=5.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2541.353 E(kin)=7199.749 temperature=500.391 | | Etotal =-9741.102 grad(E)=35.961 E(BOND)=2676.976 E(ANGL)=2231.387 | | E(DIHE)=1454.200 E(IMPR)=228.011 E(VDW )=265.873 E(ELEC)=-16640.747 | | E(HARM)=0.000 E(CDIH)=20.631 E(NCS )=0.000 E(NOE )=22.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2605.595 E(kin)=7177.570 temperature=498.849 | | Etotal =-9783.165 grad(E)=36.040 E(BOND)=2665.471 E(ANGL)=2223.354 | | E(DIHE)=1452.445 E(IMPR)=215.783 E(VDW )=337.850 E(ELEC)=-16717.704 | | E(HARM)=0.000 E(CDIH)=13.778 E(NCS )=0.000 E(NOE )=25.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.377 E(kin)=42.625 temperature=2.962 | | Etotal =61.329 grad(E)=0.239 E(BOND)=48.749 E(ANGL)=43.500 | | E(DIHE)=8.012 E(IMPR)=7.746 E(VDW )=30.060 E(ELEC)=54.383 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2831.718 E(kin)=7182.550 temperature=499.195 | | Etotal =-10014.268 grad(E)=35.949 E(BOND)=2682.320 E(ANGL)=2212.852 | | E(DIHE)=1465.712 E(IMPR)=205.469 E(VDW )=484.193 E(ELEC)=-17106.024 | | E(HARM)=0.000 E(CDIH)=15.562 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 1350 steps ----------------------- | E(kin)+E(total)=427.778 E(kin)=68.364 temperature=4.751 | | Etotal =403.766 grad(E)=0.583 E(BOND)=67.647 E(ANGL)=77.917 | | E(DIHE)=18.890 E(IMPR)=15.868 E(VDW )=214.365 E(ELEC)=509.815 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=5.346 | | 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 615393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2647.989 E(kin)=7236.744 temperature=502.962 | | Etotal =-9884.733 grad(E)=35.380 E(BOND)=2613.686 E(ANGL)=2099.457 | | E(DIHE)=1446.580 E(IMPR)=223.039 E(VDW )=447.469 E(ELEC)=-16754.196 | | E(HARM)=0.000 E(CDIH)=12.747 E(NCS )=0.000 E(NOE )=26.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2595.099 E(kin)=7208.040 temperature=500.967 | | Etotal =-9803.138 grad(E)=35.978 E(BOND)=2665.340 E(ANGL)=2188.069 | | E(DIHE)=1455.117 E(IMPR)=215.675 E(VDW )=380.437 E(ELEC)=-16748.242 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=25.537 | | 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)=27.072 E(kin)=50.217 temperature=3.490 | | Etotal =53.966 grad(E)=0.308 E(BOND)=46.823 E(ANGL)=40.983 | | E(DIHE)=7.669 E(IMPR)=6.283 E(VDW )=56.668 E(ELEC)=64.687 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=3.034 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2823.268 E(kin)=7183.460 temperature=499.259 | | Etotal =-10006.728 grad(E)=35.950 E(BOND)=2681.714 E(ANGL)=2211.967 | | E(DIHE)=1465.334 E(IMPR)=205.834 E(VDW )=480.488 E(ELEC)=-17093.246 | | E(HARM)=0.000 E(CDIH)=15.539 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 1400 steps ----------------------- | E(kin)+E(total)=422.389 E(kin)=67.964 temperature=4.724 | | Etotal =398.552 grad(E)=0.576 E(BOND)=67.089 E(ANGL)=77.041 | | E(DIHE)=18.710 E(IMPR)=15.741 E(VDW )=211.652 E(ELEC)=505.160 | | E(HARM)=0.000 E(CDIH)=4.992 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 | ------------------------------------------------------------------------------- NBONDS: found 615906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2722.152 E(kin)=7211.421 temperature=501.202 | | Etotal =-9933.573 grad(E)=35.551 E(BOND)=2596.466 E(ANGL)=2149.983 | | E(DIHE)=1465.463 E(IMPR)=212.381 E(VDW )=359.007 E(ELEC)=-16757.912 | | E(HARM)=0.000 E(CDIH)=15.754 E(NCS )=0.000 E(NOE )=25.285 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2628.492 E(kin)=7202.505 temperature=500.582 | | Etotal =-9830.997 grad(E)=35.890 E(BOND)=2658.234 E(ANGL)=2170.409 | | E(DIHE)=1450.749 E(IMPR)=212.842 E(VDW )=423.962 E(ELEC)=-16784.908 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=20.935 | | 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 50 steps ----------------------- | E(kin)+E(total)=59.375 E(kin)=69.877 temperature=4.857 | | Etotal =94.301 grad(E)=0.461 E(BOND)=57.037 E(ANGL)=45.843 | | E(DIHE)=7.517 E(IMPR)=4.463 E(VDW )=28.641 E(ELEC)=62.774 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=2.891 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2816.551 E(kin)=7184.117 temperature=499.304 | | Etotal =-10000.668 grad(E)=35.948 E(BOND)=2680.904 E(ANGL)=2210.534 | | E(DIHE)=1464.831 E(IMPR)=206.075 E(VDW )=478.539 E(ELEC)=-17082.614 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=25.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=416.707 E(kin)=68.120 temperature=4.734 | | Etotal =393.321 grad(E)=0.572 E(BOND)=66.904 E(ANGL)=76.555 | | E(DIHE)=18.629 E(IMPR)=15.542 E(VDW )=208.295 E(ELEC)=499.688 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=5.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2491.778 E(kin)=7173.141 temperature=498.541 | | Etotal =-9664.919 grad(E)=36.133 E(BOND)=2723.557 E(ANGL)=2261.644 | | E(DIHE)=1453.517 E(IMPR)=217.640 E(VDW )=358.519 E(ELEC)=-16737.305 | | E(HARM)=0.000 E(CDIH)=18.645 E(NCS )=0.000 E(NOE )=38.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2607.004 E(kin)=7166.457 temperature=498.077 | | Etotal =-9773.461 grad(E)=35.862 E(BOND)=2655.735 E(ANGL)=2214.725 | | E(DIHE)=1460.826 E(IMPR)=211.036 E(VDW )=328.662 E(ELEC)=-16688.658 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=29.353 | | 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)=91.331 E(kin)=58.245 temperature=4.048 | | Etotal =107.118 grad(E)=0.353 E(BOND)=62.218 E(ANGL)=53.342 | | E(DIHE)=10.070 E(IMPR)=3.424 E(VDW )=31.314 E(ELEC)=60.697 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=7.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2809.566 E(kin)=7183.528 temperature=499.263 | | Etotal =-9993.095 grad(E)=35.945 E(BOND)=2680.065 E(ANGL)=2210.674 | | E(DIHE)=1464.697 E(IMPR)=206.241 E(VDW )=473.543 E(ELEC)=-17069.482 | | E(HARM)=0.000 E(CDIH)=15.558 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 1500 steps ----------------------- | E(kin)+E(total)=411.764 E(kin)=67.888 temperature=4.718 | | Etotal =389.346 grad(E)=0.566 E(BOND)=66.906 E(ANGL)=75.899 | | E(DIHE)=18.422 E(IMPR)=15.320 E(VDW )=206.632 E(ELEC)=496.476 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2489.869 E(kin)=7210.856 temperature=501.163 | | Etotal =-9700.725 grad(E)=36.297 E(BOND)=2720.019 E(ANGL)=2201.554 | | E(DIHE)=1433.196 E(IMPR)=208.229 E(VDW )=373.254 E(ELEC)=-16673.678 | | E(HARM)=0.000 E(CDIH)=11.143 E(NCS )=0.000 E(NOE )=25.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2498.599 E(kin)=7196.050 temperature=500.134 | | Etotal =-9694.649 grad(E)=36.020 E(BOND)=2674.642 E(ANGL)=2216.612 | | E(DIHE)=1461.861 E(IMPR)=208.329 E(VDW )=363.756 E(ELEC)=-16661.901 | | E(HARM)=0.000 E(CDIH)=14.797 E(NCS )=0.000 E(NOE )=27.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.443 E(kin)=59.649 temperature=4.146 | | Etotal =64.262 grad(E)=0.422 E(BOND)=58.278 E(ANGL)=44.299 | | E(DIHE)=10.321 E(IMPR)=6.349 E(VDW )=18.983 E(ELEC)=60.449 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2799.535 E(kin)=7183.932 temperature=499.291 | | Etotal =-9983.467 grad(E)=35.948 E(BOND)=2679.890 E(ANGL)=2210.865 | | E(DIHE)=1464.606 E(IMPR)=206.308 E(VDW )=470.001 E(ELEC)=-17056.334 | | E(HARM)=0.000 E(CDIH)=15.533 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 1550 steps ----------------------- | E(kin)+E(total)=408.807 E(kin)=67.674 temperature=4.703 | | Etotal =386.800 grad(E)=0.562 E(BOND)=66.652 E(ANGL)=75.095 | | E(DIHE)=18.224 E(IMPR)=15.118 E(VDW )=204.224 E(ELEC)=493.803 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2572.782 E(kin)=7143.285 temperature=496.466 | | Etotal =-9716.067 grad(E)=36.362 E(BOND)=2759.939 E(ANGL)=2147.470 | | E(DIHE)=1448.436 E(IMPR)=213.770 E(VDW )=485.492 E(ELEC)=-16820.665 | | E(HARM)=0.000 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=40.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2544.683 E(kin)=7204.007 temperature=500.687 | | Etotal =-9748.690 grad(E)=35.941 E(BOND)=2680.096 E(ANGL)=2177.391 | | E(DIHE)=1439.961 E(IMPR)=210.930 E(VDW )=402.656 E(ELEC)=-16707.558 | | E(HARM)=0.000 E(CDIH)=15.647 E(NCS )=0.000 E(NOE )=32.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.092 E(kin)=50.991 temperature=3.544 | | Etotal =55.254 grad(E)=0.302 E(BOND)=52.964 E(ANGL)=37.412 | | E(DIHE)=8.049 E(IMPR)=7.132 E(VDW )=38.036 E(ELEC)=46.339 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=4.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2791.571 E(kin)=7184.560 temperature=499.335 | | Etotal =-9976.131 grad(E)=35.947 E(BOND)=2679.897 E(ANGL)=2209.819 | | E(DIHE)=1463.836 E(IMPR)=206.452 E(VDW )=467.897 E(ELEC)=-17045.435 | | E(HARM)=0.000 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=25.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=404.840 E(kin)=67.306 temperature=4.678 | | Etotal =383.018 grad(E)=0.556 E(BOND)=66.267 E(ANGL)=74.436 | | E(DIHE)=18.497 E(IMPR)=14.955 E(VDW )=201.461 E(ELEC)=489.868 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2619.848 E(kin)=7242.261 temperature=503.345 | | Etotal =-9862.109 grad(E)=35.501 E(BOND)=2704.917 E(ANGL)=2193.936 | | E(DIHE)=1455.239 E(IMPR)=198.978 E(VDW )=405.510 E(ELEC)=-16862.054 | | E(HARM)=0.000 E(CDIH)=17.102 E(NCS )=0.000 E(NOE )=24.264 | | 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)=-2566.480 E(kin)=7200.134 temperature=500.417 | | Etotal =-9766.614 grad(E)=35.858 E(BOND)=2660.308 E(ANGL)=2204.575 | | E(DIHE)=1455.144 E(IMPR)=214.753 E(VDW )=431.785 E(ELEC)=-16773.339 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=27.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.228 E(kin)=51.205 temperature=3.559 | | Etotal =67.196 grad(E)=0.236 E(BOND)=54.158 E(ANGL)=40.715 | | E(DIHE)=5.122 E(IMPR)=6.847 E(VDW )=24.655 E(ELEC)=49.672 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=5.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2784.750 E(kin)=7185.032 temperature=499.368 | | Etotal =-9969.782 grad(E)=35.945 E(BOND)=2679.303 E(ANGL)=2209.660 | | E(DIHE)=1463.572 E(IMPR)=206.704 E(VDW )=466.802 E(ELEC)=-17037.189 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=25.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=400.596 E(kin)=66.928 temperature=4.652 | | Etotal =379.057 grad(E)=0.549 E(BOND)=66.019 E(ANGL)=73.647 | | E(DIHE)=18.297 E(IMPR)=14.843 E(VDW )=198.528 E(ELEC)=484.716 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=5.521 | | 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 616979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2553.379 E(kin)=7176.118 temperature=498.748 | | Etotal =-9729.498 grad(E)=36.257 E(BOND)=2699.279 E(ANGL)=2229.600 | | E(DIHE)=1437.204 E(IMPR)=222.835 E(VDW )=281.820 E(ELEC)=-16637.813 | | E(HARM)=0.000 E(CDIH)=14.265 E(NCS )=0.000 E(NOE )=23.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2583.932 E(kin)=7186.484 temperature=499.469 | | Etotal =-9770.416 grad(E)=35.768 E(BOND)=2651.363 E(ANGL)=2208.569 | | E(DIHE)=1438.702 E(IMPR)=215.939 E(VDW )=378.142 E(ELEC)=-16700.692 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=23.569 | | 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)=41.867 E(kin)=37.562 temperature=2.611 | | Etotal =53.149 grad(E)=0.244 E(BOND)=49.004 E(ANGL)=34.760 | | E(DIHE)=6.557 E(IMPR)=7.987 E(VDW )=30.507 E(ELEC)=68.892 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=5.236 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2778.844 E(kin)=7185.074 temperature=499.371 | | Etotal =-9963.918 grad(E)=35.939 E(BOND)=2678.481 E(ANGL)=2209.628 | | E(DIHE)=1462.841 E(IMPR)=206.976 E(VDW )=464.195 E(ELEC)=-17027.292 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=25.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=396.182 E(kin)=66.251 temperature=4.605 | | Etotal =375.068 grad(E)=0.544 E(BOND)=65.751 E(ANGL)=72.800 | | E(DIHE)=18.543 E(IMPR)=14.770 E(VDW )=196.230 E(ELEC)=481.052 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2641.419 E(kin)=7255.525 temperature=504.267 | | Etotal =-9896.945 grad(E)=35.788 E(BOND)=2636.329 E(ANGL)=2156.961 | | E(DIHE)=1455.902 E(IMPR)=197.240 E(VDW )=355.189 E(ELEC)=-16738.010 | | E(HARM)=0.000 E(CDIH)=19.299 E(NCS )=0.000 E(NOE )=20.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2569.543 E(kin)=7206.314 temperature=500.847 | | Etotal =-9775.857 grad(E)=35.819 E(BOND)=2657.797 E(ANGL)=2193.825 | | E(DIHE)=1429.513 E(IMPR)=208.885 E(VDW )=329.464 E(ELEC)=-16631.379 | | E(HARM)=0.000 E(CDIH)=13.779 E(NCS )=0.000 E(NOE )=22.259 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.452 E(kin)=47.597 temperature=3.308 | | Etotal =67.202 grad(E)=0.279 E(BOND)=47.988 E(ANGL)=46.607 | | E(DIHE)=7.922 E(IMPR)=4.485 E(VDW )=23.150 E(ELEC)=62.011 | | E(HARM)=0.000 E(CDIH)=4.441 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 1750 steps ----------------------------- | E(kin)+E(total)=-2772.864 E(kin)=7185.681 temperature=499.413 | | Etotal =-9958.545 grad(E)=35.936 E(BOND)=2677.890 E(ANGL)=2209.177 | | E(DIHE)=1461.888 E(IMPR)=207.030 E(VDW )=460.345 E(ELEC)=-17015.981 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=25.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=392.094 E(kin)=65.886 temperature=4.579 | | Etotal =371.170 grad(E)=0.538 E(BOND)=65.401 E(ANGL)=72.232 | | E(DIHE)=19.148 E(IMPR)=14.581 E(VDW )=194.743 E(ELEC)=478.811 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=5.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2643.661 E(kin)=7096.485 temperature=493.214 | | Etotal =-9740.147 grad(E)=36.224 E(BOND)=2707.426 E(ANGL)=2167.205 | | E(DIHE)=1462.042 E(IMPR)=214.586 E(VDW )=426.566 E(ELEC)=-16745.245 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=14.698 | | 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)=-2637.827 E(kin)=7191.883 temperature=499.844 | | Etotal =-9829.710 grad(E)=35.750 E(BOND)=2635.423 E(ANGL)=2183.669 | | E(DIHE)=1451.435 E(IMPR)=206.280 E(VDW )=401.044 E(ELEC)=-16747.531 | | E(HARM)=0.000 E(CDIH)=15.080 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.789 E(kin)=44.884 temperature=3.119 | | Etotal =53.542 grad(E)=0.323 E(BOND)=46.931 E(ANGL)=37.727 | | E(DIHE)=9.309 E(IMPR)=4.700 E(VDW )=32.744 E(ELEC)=46.552 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=6.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2769.113 E(kin)=7185.853 temperature=499.425 | | Etotal =-9954.966 grad(E)=35.931 E(BOND)=2676.711 E(ANGL)=2208.468 | | E(DIHE)=1461.598 E(IMPR)=207.009 E(VDW )=458.698 E(ELEC)=-17008.524 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=25.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=387.283 E(kin)=65.402 temperature=4.546 | | Etotal =366.699 grad(E)=0.534 E(BOND)=65.333 E(ANGL)=71.622 | | E(DIHE)=19.022 E(IMPR)=14.399 E(VDW )=192.344 E(ELEC)=474.234 | | E(HARM)=0.000 E(CDIH)=4.878 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 615874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2618.072 E(kin)=7245.415 temperature=503.564 | | Etotal =-9863.487 grad(E)=35.578 E(BOND)=2604.152 E(ANGL)=2161.110 | | E(DIHE)=1442.576 E(IMPR)=213.059 E(VDW )=379.337 E(ELEC)=-16697.637 | | E(HARM)=0.000 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=20.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2594.029 E(kin)=7192.867 temperature=499.912 | | Etotal =-9786.897 grad(E)=35.818 E(BOND)=2639.178 E(ANGL)=2192.140 | | E(DIHE)=1455.973 E(IMPR)=212.421 E(VDW )=404.418 E(ELEC)=-16732.828 | | E(HARM)=0.000 E(CDIH)=14.457 E(NCS )=0.000 E(NOE )=27.344 | | 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)=18.456 E(kin)=47.193 temperature=3.280 | | Etotal =47.254 grad(E)=0.296 E(BOND)=42.658 E(ANGL)=38.922 | | E(DIHE)=7.371 E(IMPR)=3.619 E(VDW )=27.566 E(ELEC)=41.853 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2764.381 E(kin)=7186.043 temperature=499.438 | | Etotal =-9950.424 grad(E)=35.928 E(BOND)=2675.696 E(ANGL)=2208.027 | | E(DIHE)=1461.446 E(IMPR)=207.156 E(VDW )=457.231 E(ELEC)=-17001.072 | | E(HARM)=0.000 E(CDIH)=15.318 E(NCS )=0.000 E(NOE )=25.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=383.079 E(kin)=64.987 temperature=4.517 | | Etotal =362.818 grad(E)=0.530 E(BOND)=65.110 E(ANGL)=70.986 | | E(DIHE)=18.824 E(IMPR)=14.242 E(VDW )=189.985 E(ELEC)=469.963 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=5.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2729.182 E(kin)=7243.242 temperature=503.413 | | Etotal =-9972.424 grad(E)=35.809 E(BOND)=2667.855 E(ANGL)=2139.576 | | E(DIHE)=1430.229 E(IMPR)=221.577 E(VDW )=355.860 E(ELEC)=-16836.690 | | E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=31.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2688.918 E(kin)=7208.928 temperature=501.029 | | Etotal =-9897.845 grad(E)=35.737 E(BOND)=2639.694 E(ANGL)=2163.048 | | E(DIHE)=1443.235 E(IMPR)=215.790 E(VDW )=371.646 E(ELEC)=-16772.359 | | E(HARM)=0.000 E(CDIH)=14.612 E(NCS )=0.000 E(NOE )=26.488 | | 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)=30.967 E(kin)=36.609 temperature=2.544 | | Etotal =46.541 grad(E)=0.285 E(BOND)=46.115 E(ANGL)=34.420 | | E(DIHE)=6.756 E(IMPR)=6.501 E(VDW )=12.031 E(ELEC)=57.842 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=2.905 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2762.395 E(kin)=7186.645 temperature=499.480 | | Etotal =-9949.040 grad(E)=35.923 E(BOND)=2674.749 E(ANGL)=2206.843 | | E(DIHE)=1460.967 E(IMPR)=207.383 E(VDW )=454.979 E(ELEC)=-16995.054 | | E(HARM)=0.000 E(CDIH)=15.300 E(NCS )=0.000 E(NOE )=25.794 | | 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 1900 steps ----------------------- | E(kin)+E(total)=378.231 E(kin)=64.505 temperature=4.483 | | Etotal =358.191 grad(E)=0.526 E(BOND)=64.937 E(ANGL)=70.635 | | E(DIHE)=18.834 E(IMPR)=14.161 E(VDW )=187.979 E(ELEC)=465.276 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=5.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2581.192 E(kin)=7214.439 temperature=501.412 | | Etotal =-9795.631 grad(E)=35.668 E(BOND)=2651.695 E(ANGL)=2191.091 | | E(DIHE)=1439.584 E(IMPR)=207.629 E(VDW )=510.016 E(ELEC)=-16826.256 | | E(HARM)=0.000 E(CDIH)=13.335 E(NCS )=0.000 E(NOE )=17.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2655.532 E(kin)=7173.641 temperature=498.576 | | Etotal =-9829.173 grad(E)=35.781 E(BOND)=2650.679 E(ANGL)=2172.699 | | E(DIHE)=1441.133 E(IMPR)=212.593 E(VDW )=438.911 E(ELEC)=-16787.834 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=27.720 | | 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)=67.096 E(kin)=53.303 temperature=3.705 | | Etotal =81.532 grad(E)=0.361 E(BOND)=63.521 E(ANGL)=40.199 | | E(DIHE)=8.257 E(IMPR)=4.313 E(VDW )=55.898 E(ELEC)=47.547 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2759.655 E(kin)=7186.312 temperature=499.457 | | Etotal =-9945.966 grad(E)=35.919 E(BOND)=2674.132 E(ANGL)=2205.968 | | E(DIHE)=1460.458 E(IMPR)=207.516 E(VDW )=454.567 E(ELEC)=-16989.740 | | E(HARM)=0.000 E(CDIH)=15.290 E(NCS )=0.000 E(NOE )=25.843 | | 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 1950 steps ----------------------- | E(kin)+E(total)=373.887 E(kin)=64.275 temperature=4.467 | | Etotal =354.317 grad(E)=0.523 E(BOND)=65.013 E(ANGL)=70.228 | | E(DIHE)=18.900 E(IMPR)=14.019 E(VDW )=185.786 E(ELEC)=460.502 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=5.532 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2610.759 E(kin)=7236.163 temperature=502.921 | | Etotal =-9846.921 grad(E)=35.340 E(BOND)=2585.689 E(ANGL)=2235.793 | | E(DIHE)=1435.689 E(IMPR)=209.207 E(VDW )=559.420 E(ELEC)=-16907.203 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=19.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2599.589 E(kin)=7197.802 temperature=500.255 | | Etotal =-9797.391 grad(E)=35.867 E(BOND)=2662.605 E(ANGL)=2182.324 | | E(DIHE)=1446.121 E(IMPR)=212.135 E(VDW )=544.496 E(ELEC)=-16884.940 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=25.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.531 E(kin)=33.343 temperature=2.317 | | Etotal =33.757 grad(E)=0.243 E(BOND)=47.405 E(ANGL)=39.116 | | E(DIHE)=10.917 E(IMPR)=5.164 E(VDW )=27.536 E(ELEC)=58.956 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2755.653 E(kin)=7186.599 temperature=499.477 | | Etotal =-9942.252 grad(E)=35.918 E(BOND)=2673.844 E(ANGL)=2205.377 | | E(DIHE)=1460.100 E(IMPR)=207.632 E(VDW )=456.815 E(ELEC)=-16987.120 | | E(HARM)=0.000 E(CDIH)=15.276 E(NCS )=0.000 E(NOE )=25.826 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=370.033 E(kin)=63.710 temperature=4.428 | | Etotal =350.669 grad(E)=0.517 E(BOND)=64.656 E(ANGL)=69.718 | | E(DIHE)=18.875 E(IMPR)=13.886 E(VDW )=184.037 E(ELEC)=455.099 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=5.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4827 SELRPN: 0 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.01324 -0.06059 -0.05357 ang. mom. [amu A/ps] :-248873.12992 44830.96344 169924.71274 kin. ener. [Kcal/mol] : 1.93701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 12547 exclusions, 4287 interactions(1-4) and 8260 GB exclusions NBONDS: found 616474 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)=-306.112 E(kin)=7178.746 temperature=498.931 | | Etotal =-7484.858 grad(E)=45.831 E(BOND)=3845.128 E(ANGL)=2297.608 | | E(DIHE)=2392.815 E(IMPR)=292.890 E(VDW )=559.420 E(ELEC)=-16907.203 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=19.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1535.219 E(kin)=7238.126 temperature=503.058 | | Etotal =-8773.345 grad(E)=39.971 E(BOND)=2790.424 E(ANGL)=2147.553 | | E(DIHE)=2286.385 E(IMPR)=273.553 E(VDW )=376.222 E(ELEC)=-16691.078 | | E(HARM)=0.000 E(CDIH)=12.640 E(NCS )=0.000 E(NOE )=30.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1269.740 E(kin)=7336.207 temperature=509.875 | | Etotal =-8605.947 grad(E)=40.346 E(BOND)=2869.710 E(ANGL)=2152.884 | | E(DIHE)=2337.416 E(IMPR)=280.632 E(VDW )=479.703 E(ELEC)=-16774.676 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=29.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=297.548 E(kin)=215.171 temperature=14.955 | | Etotal =192.560 grad(E)=1.144 E(BOND)=151.209 E(ANGL)=69.800 | | E(DIHE)=31.573 E(IMPR)=7.177 E(VDW )=63.227 E(ELEC)=79.915 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=3.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1545.810 E(kin)=7210.783 temperature=501.157 | | Etotal =-8756.592 grad(E)=40.075 E(BOND)=2823.007 E(ANGL)=2094.443 | | E(DIHE)=2271.504 E(IMPR)=267.975 E(VDW )=347.094 E(ELEC)=-16613.969 | | E(HARM)=0.000 E(CDIH)=16.933 E(NCS )=0.000 E(NOE )=36.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1557.891 E(kin)=7195.975 temperature=500.128 | | Etotal =-8753.866 grad(E)=39.911 E(BOND)=2789.402 E(ANGL)=2086.564 | | E(DIHE)=2290.126 E(IMPR)=259.710 E(VDW )=371.617 E(ELEC)=-16600.959 | | E(HARM)=0.000 E(CDIH)=19.545 E(NCS )=0.000 E(NOE )=30.130 | | 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)=26.115 E(kin)=72.291 temperature=5.024 | | Etotal =72.975 grad(E)=0.393 E(BOND)=81.257 E(ANGL)=47.745 | | E(DIHE)=13.012 E(IMPR)=8.688 E(VDW )=26.538 E(ELEC)=72.042 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=6.762 | | 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)=-1413.816 E(kin)=7266.091 temperature=505.001 | | Etotal =-8679.907 grad(E)=40.128 E(BOND)=2829.556 E(ANGL)=2119.724 | | E(DIHE)=2313.771 E(IMPR)=270.171 E(VDW )=425.660 E(ELEC)=-16687.818 | | E(HARM)=0.000 E(CDIH)=19.362 E(NCS )=0.000 E(NOE )=29.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=255.668 E(kin)=175.153 temperature=12.173 | | Etotal =163.317 grad(E)=0.883 E(BOND)=127.851 E(ANGL)=68.377 | | E(DIHE)=33.796 E(IMPR)=13.151 E(VDW )=72.606 E(ELEC)=115.467 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=5.330 | | 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 612733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1702.250 E(kin)=7290.135 temperature=506.673 | | Etotal =-8992.386 grad(E)=38.969 E(BOND)=2676.161 E(ANGL)=2047.391 | | E(DIHE)=2291.585 E(IMPR)=252.950 E(VDW )=359.761 E(ELEC)=-16669.536 | | E(HARM)=0.000 E(CDIH)=17.571 E(NCS )=0.000 E(NOE )=31.731 | | 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)=-1603.093 E(kin)=7214.003 temperature=501.381 | | Etotal =-8817.097 grad(E)=39.787 E(BOND)=2765.630 E(ANGL)=2067.948 | | E(DIHE)=2289.852 E(IMPR)=262.728 E(VDW )=354.026 E(ELEC)=-16604.300 | | E(HARM)=0.000 E(CDIH)=17.165 E(NCS )=0.000 E(NOE )=29.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.595 E(kin)=79.900 temperature=5.553 | | Etotal =105.877 grad(E)=0.465 E(BOND)=72.557 E(ANGL)=46.725 | | E(DIHE)=11.328 E(IMPR)=13.132 E(VDW )=27.310 E(ELEC)=46.674 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=6.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1476.908 E(kin)=7248.728 temperature=503.795 | | Etotal =-8725.637 grad(E)=40.015 E(BOND)=2808.247 E(ANGL)=2102.465 | | E(DIHE)=2305.798 E(IMPR)=267.690 E(VDW )=401.782 E(ELEC)=-16659.979 | | E(HARM)=0.000 E(CDIH)=18.629 E(NCS )=0.000 E(NOE )=29.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=230.254 E(kin)=152.260 temperature=10.582 | | Etotal =160.314 grad(E)=0.786 E(BOND)=116.448 E(ANGL)=66.636 | | E(DIHE)=30.518 E(IMPR)=13.605 E(VDW )=70.024 E(ELEC)=105.663 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=5.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1617.542 E(kin)=7252.247 temperature=504.039 | | Etotal =-8869.789 grad(E)=39.285 E(BOND)=2748.015 E(ANGL)=2029.799 | | E(DIHE)=2283.774 E(IMPR)=261.732 E(VDW )=430.314 E(ELEC)=-16674.683 | | E(HARM)=0.000 E(CDIH)=25.613 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1622.432 E(kin)=7183.988 temperature=499.295 | | Etotal =-8806.420 grad(E)=39.745 E(BOND)=2752.897 E(ANGL)=2064.583 | | E(DIHE)=2299.297 E(IMPR)=259.745 E(VDW )=434.809 E(ELEC)=-16662.943 | | E(HARM)=0.000 E(CDIH)=16.011 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.512 E(kin)=65.411 temperature=4.546 | | Etotal =69.146 grad(E)=0.486 E(BOND)=55.708 E(ANGL)=45.048 | | E(DIHE)=8.723 E(IMPR)=4.842 E(VDW )=32.259 E(ELEC)=37.190 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=3.645 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1513.289 E(kin)=7232.543 temperature=502.670 | | Etotal =-8745.833 grad(E)=39.947 E(BOND)=2794.410 E(ANGL)=2092.995 | | E(DIHE)=2304.173 E(IMPR)=265.704 E(VDW )=410.039 E(ELEC)=-16660.720 | | E(HARM)=0.000 E(CDIH)=17.975 E(NCS )=0.000 E(NOE )=29.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.010 E(kin)=138.719 temperature=9.641 | | Etotal =147.290 grad(E)=0.732 E(BOND)=107.333 E(ANGL)=64.083 | | E(DIHE)=26.934 E(IMPR)=12.510 E(VDW )=64.360 E(ELEC)=93.386 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.01371 -0.02127 -0.03573 ang. mom. [amu A/ps] : 182862.60336-400185.61878 61.71043 kin. ener. [Kcal/mol] : 0.55297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-1907.606 E(kin)=6863.651 temperature=477.031 | | Etotal =-8771.257 grad(E)=38.566 E(BOND)=2686.309 E(ANGL)=2085.344 | | E(DIHE)=2283.774 E(IMPR)=366.424 E(VDW )=430.314 E(ELEC)=-16674.683 | | E(HARM)=0.000 E(CDIH)=25.613 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 | ------------------------------------------------------------------------------- NBONDS: found 611220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2245.381 E(kin)=6757.567 temperature=469.659 | | Etotal =-9002.948 grad(E)=36.832 E(BOND)=2519.485 E(ANGL)=1928.566 | | E(DIHE)=2301.245 E(IMPR)=316.014 E(VDW )=401.965 E(ELEC)=-16514.963 | | E(HARM)=0.000 E(CDIH)=16.737 E(NCS )=0.000 E(NOE )=28.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.430 E(kin)=6870.797 temperature=477.528 | | Etotal =-9079.228 grad(E)=36.663 E(BOND)=2447.951 E(ANGL)=1966.867 | | E(DIHE)=2294.630 E(IMPR)=325.373 E(VDW )=443.590 E(ELEC)=-16597.284 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=24.733 | | 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)=81.145 E(kin)=90.869 temperature=6.316 | | Etotal =68.852 grad(E)=0.529 E(BOND)=77.065 E(ANGL)=32.553 | | E(DIHE)=6.837 E(IMPR)=16.181 E(VDW )=46.318 E(ELEC)=69.990 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=3.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2170.216 E(kin)=6788.702 temperature=471.822 | | Etotal =-8958.918 grad(E)=36.697 E(BOND)=2554.201 E(ANGL)=1937.332 | | E(DIHE)=2282.547 E(IMPR)=303.595 E(VDW )=317.781 E(ELEC)=-16400.258 | | E(HARM)=0.000 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=37.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2225.116 E(kin)=6825.615 temperature=474.388 | | Etotal =-9050.731 grad(E)=36.607 E(BOND)=2436.621 E(ANGL)=1943.561 | | E(DIHE)=2286.335 E(IMPR)=311.579 E(VDW )=398.091 E(ELEC)=-16473.113 | | E(HARM)=0.000 E(CDIH)=15.868 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)=19.404 E(kin)=39.748 temperature=2.763 | | Etotal =46.929 grad(E)=0.198 E(BOND)=58.682 E(ANGL)=35.128 | | E(DIHE)=6.031 E(IMPR)=9.184 E(VDW )=34.325 E(ELEC)=60.482 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=7.775 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2216.773 E(kin)=6848.206 temperature=475.958 | | Etotal =-9064.979 grad(E)=36.635 E(BOND)=2442.286 E(ANGL)=1955.214 | | E(DIHE)=2290.483 E(IMPR)=318.476 E(VDW )=420.841 E(ELEC)=-16535.198 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=27.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=59.583 E(kin)=73.681 temperature=5.121 | | Etotal =60.617 grad(E)=0.400 E(BOND)=68.727 E(ANGL)=35.814 | | E(DIHE)=7.666 E(IMPR)=14.855 E(VDW )=46.683 E(ELEC)=90.183 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=6.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2173.866 E(kin)=6860.924 temperature=476.842 | | Etotal =-9034.790 grad(E)=36.460 E(BOND)=2482.500 E(ANGL)=1912.778 | | E(DIHE)=2281.605 E(IMPR)=297.428 E(VDW )=275.855 E(ELEC)=-16333.419 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=32.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.989 E(kin)=6836.666 temperature=475.156 | | Etotal =-9002.655 grad(E)=36.632 E(BOND)=2425.417 E(ANGL)=1948.785 | | E(DIHE)=2281.503 E(IMPR)=296.836 E(VDW )=259.296 E(ELEC)=-16263.176 | | E(HARM)=0.000 E(CDIH)=15.384 E(NCS )=0.000 E(NOE )=33.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.233 E(kin)=43.336 temperature=3.012 | | Etotal =43.267 grad(E)=0.251 E(BOND)=49.224 E(ANGL)=26.300 | | E(DIHE)=7.132 E(IMPR)=7.176 E(VDW )=55.778 E(ELEC)=63.732 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=6.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2199.845 E(kin)=6844.359 temperature=475.691 | | Etotal =-9044.204 grad(E)=36.634 E(BOND)=2436.663 E(ANGL)=1953.071 | | E(DIHE)=2287.489 E(IMPR)=311.263 E(VDW )=366.992 E(ELEC)=-16444.524 | | E(HARM)=0.000 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=29.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=54.541 E(kin)=65.383 temperature=4.544 | | Etotal =62.744 grad(E)=0.358 E(BOND)=63.402 E(ANGL)=33.088 | | E(DIHE)=8.605 E(IMPR)=16.381 E(VDW )=91.045 E(ELEC)=152.379 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=7.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2138.164 E(kin)=6892.404 temperature=479.030 | | Etotal =-9030.568 grad(E)=36.436 E(BOND)=2454.617 E(ANGL)=1965.175 | | E(DIHE)=2273.830 E(IMPR)=296.116 E(VDW )=282.585 E(ELEC)=-16362.654 | | E(HARM)=0.000 E(CDIH)=17.433 E(NCS )=0.000 E(NOE )=42.330 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2159.832 E(kin)=6830.941 temperature=474.758 | | Etotal =-8990.773 grad(E)=36.564 E(BOND)=2419.473 E(ANGL)=1988.545 | | E(DIHE)=2282.914 E(IMPR)=309.854 E(VDW )=267.556 E(ELEC)=-16303.093 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=28.105 | | 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)=21.195 E(kin)=44.187 temperature=3.071 | | Etotal =46.688 grad(E)=0.267 E(BOND)=58.808 E(ANGL)=54.462 | | E(DIHE)=12.135 E(IMPR)=12.975 E(VDW )=23.836 E(ELEC)=44.750 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=5.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2189.842 E(kin)=6841.005 temperature=475.458 | | Etotal =-9030.846 grad(E)=36.617 E(BOND)=2432.366 E(ANGL)=1961.940 | | E(DIHE)=2286.345 E(IMPR)=310.910 E(VDW )=342.133 E(ELEC)=-16409.166 | | E(HARM)=0.000 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=29.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=51.416 E(kin)=61.058 temperature=4.244 | | Etotal =63.505 grad(E)=0.339 E(BOND)=62.728 E(ANGL)=42.410 | | E(DIHE)=9.812 E(IMPR)=15.611 E(VDW )=90.625 E(ELEC)=147.193 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=6.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.02019 -0.02300 0.04073 ang. mom. [amu A/ps] : -15646.20337-139910.94194 317954.08530 kin. ener. [Kcal/mol] : 0.74854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-2434.726 E(kin)=6469.766 temperature=449.656 | | Etotal =-8904.492 grad(E)=35.987 E(BOND)=2405.927 E(ANGL)=2021.496 | | E(DIHE)=2273.830 E(IMPR)=414.562 E(VDW )=282.585 E(ELEC)=-16362.654 | | E(HARM)=0.000 E(CDIH)=17.433 E(NCS )=0.000 E(NOE )=42.330 | | 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 610512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2870.427 E(kin)=6526.073 temperature=453.569 | | Etotal =-9396.499 grad(E)=34.387 E(BOND)=2183.723 E(ANGL)=1869.534 | | E(DIHE)=2269.222 E(IMPR)=330.252 E(VDW )=369.837 E(ELEC)=-16448.057 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=20.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.913 E(kin)=6527.510 temperature=453.669 | | Etotal =-9228.423 grad(E)=34.540 E(BOND)=2212.235 E(ANGL)=1888.005 | | E(DIHE)=2284.930 E(IMPR)=356.293 E(VDW )=306.748 E(ELEC)=-16318.487 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=27.584 | | 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)=102.376 E(kin)=58.496 temperature=4.066 | | Etotal =94.732 grad(E)=0.340 E(BOND)=48.060 E(ANGL)=37.911 | | E(DIHE)=10.227 E(IMPR)=17.751 E(VDW )=28.985 E(ELEC)=73.952 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=5.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2904.892 E(kin)=6481.064 temperature=450.441 | | Etotal =-9385.955 grad(E)=34.332 E(BOND)=2231.947 E(ANGL)=1786.127 | | E(DIHE)=2270.265 E(IMPR)=355.473 E(VDW )=461.788 E(ELEC)=-16534.759 | | E(HARM)=0.000 E(CDIH)=13.052 E(NCS )=0.000 E(NOE )=30.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.985 E(kin)=6478.579 temperature=450.269 | | Etotal =-9365.563 grad(E)=34.306 E(BOND)=2187.768 E(ANGL)=1834.430 | | E(DIHE)=2277.979 E(IMPR)=330.038 E(VDW )=418.608 E(ELEC)=-16467.215 | | E(HARM)=0.000 E(CDIH)=14.051 E(NCS )=0.000 E(NOE )=38.779 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.257 E(kin)=38.367 temperature=2.667 | | Etotal =38.434 grad(E)=0.186 E(BOND)=41.747 E(ANGL)=28.808 | | E(DIHE)=7.752 E(IMPR)=8.443 E(VDW )=47.946 E(ELEC)=51.810 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=7.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2793.949 E(kin)=6503.044 temperature=451.969 | | Etotal =-9296.993 grad(E)=34.423 E(BOND)=2200.002 E(ANGL)=1861.217 | | E(DIHE)=2281.455 E(IMPR)=343.165 E(VDW )=362.678 E(ELEC)=-16392.851 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=33.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.200 E(kin)=55.186 temperature=3.835 | | Etotal =99.637 grad(E)=0.298 E(BOND)=46.647 E(ANGL)=43.025 | | E(DIHE)=9.717 E(IMPR)=19.119 E(VDW )=68.540 E(ELEC)=98.013 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=8.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2772.452 E(kin)=6527.985 temperature=453.702 | | Etotal =-9300.438 grad(E)=34.527 E(BOND)=2219.310 E(ANGL)=1796.024 | | E(DIHE)=2272.747 E(IMPR)=334.362 E(VDW )=458.770 E(ELEC)=-16420.499 | | E(HARM)=0.000 E(CDIH)=13.028 E(NCS )=0.000 E(NOE )=25.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2871.839 E(kin)=6459.220 temperature=448.923 | | Etotal =-9331.059 grad(E)=34.277 E(BOND)=2186.072 E(ANGL)=1832.699 | | E(DIHE)=2277.146 E(IMPR)=339.694 E(VDW )=449.385 E(ELEC)=-16454.921 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=25.859 | | 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)=44.658 E(kin)=50.572 temperature=3.515 | | Etotal =69.849 grad(E)=0.282 E(BOND)=42.900 E(ANGL)=31.239 | | E(DIHE)=7.623 E(IMPR)=8.407 E(VDW )=24.628 E(ELEC)=32.734 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2819.912 E(kin)=6488.436 temperature=450.954 | | Etotal =-9308.348 grad(E)=34.374 E(BOND)=2195.358 E(ANGL)=1851.711 | | E(DIHE)=2280.018 E(IMPR)=342.008 E(VDW )=391.580 E(ELEC)=-16413.541 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=30.741 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.429 E(kin)=57.529 temperature=3.998 | | Etotal =92.209 grad(E)=0.301 E(BOND)=45.905 E(ANGL)=41.715 | | E(DIHE)=9.297 E(IMPR)=16.429 E(VDW )=70.744 E(ELEC)=87.279 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=8.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2921.943 E(kin)=6446.609 temperature=448.047 | | Etotal =-9368.552 grad(E)=34.341 E(BOND)=2193.748 E(ANGL)=1816.634 | | E(DIHE)=2272.006 E(IMPR)=352.312 E(VDW )=357.169 E(ELEC)=-16415.371 | | E(HARM)=0.000 E(CDIH)=20.466 E(NCS )=0.000 E(NOE )=34.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2871.420 E(kin)=6491.733 temperature=451.183 | | Etotal =-9363.153 grad(E)=34.194 E(BOND)=2183.267 E(ANGL)=1836.640 | | E(DIHE)=2279.410 E(IMPR)=330.379 E(VDW )=410.004 E(ELEC)=-16443.148 | | E(HARM)=0.000 E(CDIH)=13.286 E(NCS )=0.000 E(NOE )=27.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.880 E(kin)=43.262 temperature=3.007 | | Etotal =42.205 grad(E)=0.211 E(BOND)=42.527 E(ANGL)=35.374 | | E(DIHE)=4.733 E(IMPR)=8.566 E(VDW )=36.750 E(ELEC)=30.166 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=5.060 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2832.789 E(kin)=6489.260 temperature=451.011 | | Etotal =-9322.049 grad(E)=34.329 E(BOND)=2192.336 E(ANGL)=1847.943 | | E(DIHE)=2279.866 E(IMPR)=339.101 E(VDW )=396.186 E(ELEC)=-16420.943 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=29.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.923 E(kin)=54.334 temperature=3.776 | | Etotal =85.938 grad(E)=0.292 E(BOND)=45.387 E(ANGL)=40.750 | | E(DIHE)=8.396 E(IMPR)=15.689 E(VDW )=64.458 E(ELEC)=78.135 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=7.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.04396 0.04963 -0.03716 ang. mom. [amu A/ps] : 148820.54018-118876.29187 -47801.73336 kin. ener. [Kcal/mol] : 1.66597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-3133.109 E(kin)=6088.396 temperature=423.150 | | Etotal =-9221.505 grad(E)=33.994 E(BOND)=2152.086 E(ANGL)=1864.418 | | E(DIHE)=2272.006 E(IMPR)=493.237 E(VDW )=357.169 E(ELEC)=-16415.371 | | E(HARM)=0.000 E(CDIH)=20.466 E(NCS )=0.000 E(NOE )=34.485 | | 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 615327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3470.254 E(kin)=6061.237 temperature=421.263 | | Etotal =-9531.491 grad(E)=33.087 E(BOND)=2092.721 E(ANGL)=1732.397 | | E(DIHE)=2279.626 E(IMPR)=373.382 E(VDW )=392.341 E(ELEC)=-16446.437 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=27.282 | | 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)=-3367.809 E(kin)=6155.384 temperature=427.806 | | Etotal =-9523.192 grad(E)=33.000 E(BOND)=2077.401 E(ANGL)=1750.138 | | E(DIHE)=2277.348 E(IMPR)=391.164 E(VDW )=353.467 E(ELEC)=-16412.748 | | E(HARM)=0.000 E(CDIH)=13.835 E(NCS )=0.000 E(NOE )=26.204 | | 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 50 steps ----------------------- | E(kin)+E(total)=100.469 E(kin)=51.471 temperature=3.577 | | Etotal =82.619 grad(E)=0.368 E(BOND)=39.135 E(ANGL)=39.432 | | E(DIHE)=4.591 E(IMPR)=35.867 E(VDW )=26.581 E(ELEC)=43.948 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=3.351 | | 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 615162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3559.024 E(kin)=6127.259 temperature=425.851 | | Etotal =-9686.283 grad(E)=32.858 E(BOND)=2098.244 E(ANGL)=1711.626 | | E(DIHE)=2273.871 E(IMPR)=365.611 E(VDW )=333.010 E(ELEC)=-16508.761 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=33.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3533.786 E(kin)=6126.997 temperature=425.833 | | Etotal =-9660.783 grad(E)=32.833 E(BOND)=2074.065 E(ANGL)=1711.176 | | E(DIHE)=2295.985 E(IMPR)=341.767 E(VDW )=383.309 E(ELEC)=-16505.829 | | E(HARM)=0.000 E(CDIH)=10.503 E(NCS )=0.000 E(NOE )=28.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.477 E(kin)=44.915 temperature=3.122 | | Etotal =56.660 grad(E)=0.237 E(BOND)=38.596 E(ANGL)=26.503 | | E(DIHE)=9.681 E(IMPR)=14.691 E(VDW )=20.598 E(ELEC)=35.050 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=4.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3450.797 E(kin)=6141.190 temperature=426.820 | | Etotal =-9591.988 grad(E)=32.917 E(BOND)=2075.733 E(ANGL)=1730.657 | | E(DIHE)=2286.666 E(IMPR)=366.465 E(VDW )=368.388 E(ELEC)=-16459.289 | | E(HARM)=0.000 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=27.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.680 E(kin)=50.346 temperature=3.499 | | Etotal =98.747 grad(E)=0.321 E(BOND)=38.902 E(ANGL)=38.835 | | E(DIHE)=12.009 E(IMPR)=36.893 E(VDW )=28.072 E(ELEC)=61.204 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=4.354 | | 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 614789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3590.008 E(kin)=6116.874 temperature=425.130 | | Etotal =-9706.883 grad(E)=32.581 E(BOND)=2064.675 E(ANGL)=1708.711 | | E(DIHE)=2275.986 E(IMPR)=381.107 E(VDW )=385.402 E(ELEC)=-16560.022 | | E(HARM)=0.000 E(CDIH)=14.054 E(NCS )=0.000 E(NOE )=23.205 | | 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)=-3618.236 E(kin)=6117.761 temperature=425.191 | | Etotal =-9735.997 grad(E)=32.741 E(BOND)=2055.037 E(ANGL)=1704.332 | | E(DIHE)=2281.700 E(IMPR)=344.171 E(VDW )=361.603 E(ELEC)=-16528.282 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=32.950 | | 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)=32.409 E(kin)=45.438 temperature=3.158 | | Etotal =50.260 grad(E)=0.248 E(BOND)=35.735 E(ANGL)=38.727 | | E(DIHE)=9.432 E(IMPR)=13.276 E(VDW )=25.546 E(ELEC)=30.729 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=3.734 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3506.610 E(kin)=6133.381 temperature=426.277 | | Etotal =-9639.991 grad(E)=32.858 E(BOND)=2068.834 E(ANGL)=1721.882 | | E(DIHE)=2285.011 E(IMPR)=359.034 E(VDW )=366.126 E(ELEC)=-16482.286 | | E(HARM)=0.000 E(CDIH)=12.277 E(NCS )=0.000 E(NOE )=29.132 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.271 E(kin)=50.000 temperature=3.475 | | Etotal =109.322 grad(E)=0.310 E(BOND)=39.112 E(ANGL)=40.735 | | E(DIHE)=11.458 E(IMPR)=32.812 E(VDW )=27.443 E(ELEC)=62.208 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3701.304 E(kin)=6085.735 temperature=422.965 | | Etotal =-9787.039 grad(E)=32.314 E(BOND)=2066.353 E(ANGL)=1750.788 | | E(DIHE)=2259.177 E(IMPR)=327.734 E(VDW )=385.924 E(ELEC)=-16620.366 | | E(HARM)=0.000 E(CDIH)=10.238 E(NCS )=0.000 E(NOE )=33.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3643.357 E(kin)=6127.825 temperature=425.891 | | Etotal =-9771.182 grad(E)=32.690 E(BOND)=2054.094 E(ANGL)=1721.312 | | E(DIHE)=2274.799 E(IMPR)=353.983 E(VDW )=383.849 E(ELEC)=-16598.341 | | E(HARM)=0.000 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=26.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.729 E(kin)=33.923 temperature=2.358 | | Etotal =45.670 grad(E)=0.189 E(BOND)=28.693 E(ANGL)=29.097 | | E(DIHE)=10.164 E(IMPR)=18.954 E(VDW )=24.695 E(ELEC)=42.524 | | E(HARM)=0.000 E(CDIH)=3.019 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3540.797 E(kin)=6131.992 temperature=426.180 | | Etotal =-9672.789 grad(E)=32.816 E(BOND)=2065.149 E(ANGL)=1721.739 | | E(DIHE)=2282.458 E(IMPR)=357.771 E(VDW )=370.557 E(ELEC)=-16511.300 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=28.522 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.451 E(kin)=46.567 temperature=3.236 | | Etotal =112.747 grad(E)=0.294 E(BOND)=37.335 E(ANGL)=38.161 | | E(DIHE)=11.994 E(IMPR)=30.034 E(VDW )=27.860 E(ELEC)=76.680 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=4.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.01387 0.00040 0.03072 ang. mom. [amu A/ps] : -32469.24714 -84188.98718 -25038.32052 kin. ener. [Kcal/mol] : 0.32771 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-3930.927 E(kin)=5709.715 temperature=396.832 | | Etotal =-9640.642 grad(E)=32.107 E(BOND)=2029.678 E(ANGL)=1802.767 | | E(DIHE)=2259.177 E(IMPR)=458.828 E(VDW )=385.924 E(ELEC)=-16620.366 | | E(HARM)=0.000 E(CDIH)=10.238 E(NCS )=0.000 E(NOE )=33.113 | | 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 615449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4316.725 E(kin)=5820.515 temperature=404.532 | | Etotal =-10137.240 grad(E)=31.122 E(BOND)=1962.076 E(ANGL)=1604.060 | | E(DIHE)=2280.919 E(IMPR)=358.341 E(VDW )=453.544 E(ELEC)=-16831.428 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=26.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4179.736 E(kin)=5804.357 temperature=403.409 | | Etotal =-9984.093 grad(E)=31.691 E(BOND)=1988.949 E(ANGL)=1672.013 | | E(DIHE)=2272.301 E(IMPR)=379.859 E(VDW )=415.533 E(ELEC)=-16751.870 | | E(HARM)=0.000 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=29.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.898 E(kin)=59.452 temperature=4.132 | | Etotal =111.575 grad(E)=0.278 E(BOND)=39.794 E(ANGL)=46.214 | | E(DIHE)=7.028 E(IMPR)=27.872 E(VDW )=20.237 E(ELEC)=66.642 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=2.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4455.299 E(kin)=5763.047 temperature=400.538 | | Etotal =-10218.346 grad(E)=31.372 E(BOND)=1994.478 E(ANGL)=1592.699 | | E(DIHE)=2257.147 E(IMPR)=356.635 E(VDW )=502.245 E(ELEC)=-16961.656 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=28.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4387.856 E(kin)=5771.716 temperature=401.141 | | Etotal =-10159.572 grad(E)=31.464 E(BOND)=1967.776 E(ANGL)=1640.227 | | E(DIHE)=2265.426 E(IMPR)=350.810 E(VDW )=450.596 E(ELEC)=-16881.428 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=34.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.729 E(kin)=30.238 temperature=2.102 | | Etotal =49.146 grad(E)=0.172 E(BOND)=34.029 E(ANGL)=25.286 | | E(DIHE)=8.256 E(IMPR)=12.298 E(VDW )=42.057 E(ELEC)=65.594 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4283.796 E(kin)=5788.036 temperature=402.275 | | Etotal =-10071.833 grad(E)=31.578 E(BOND)=1978.363 E(ANGL)=1656.120 | | E(DIHE)=2268.864 E(IMPR)=365.334 E(VDW )=433.065 E(ELEC)=-16816.649 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=32.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.796 E(kin)=49.908 temperature=3.469 | | Etotal =123.006 grad(E)=0.257 E(BOND)=38.508 E(ANGL)=40.499 | | E(DIHE)=8.402 E(IMPR)=25.981 E(VDW )=37.370 E(ELEC)=92.565 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4523.882 E(kin)=5805.500 temperature=403.489 | | Etotal =-10329.382 grad(E)=31.067 E(BOND)=1934.305 E(ANGL)=1550.695 | | E(DIHE)=2271.316 E(IMPR)=331.775 E(VDW )=439.368 E(ELEC)=-16899.193 | | E(HARM)=0.000 E(CDIH)=8.714 E(NCS )=0.000 E(NOE )=33.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4504.617 E(kin)=5763.545 temperature=400.573 | | Etotal =-10268.162 grad(E)=31.377 E(BOND)=1961.257 E(ANGL)=1593.665 | | E(DIHE)=2272.592 E(IMPR)=344.847 E(VDW )=509.942 E(ELEC)=-16987.699 | | E(HARM)=0.000 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.555 E(kin)=34.771 temperature=2.417 | | Etotal =44.222 grad(E)=0.166 E(BOND)=34.462 E(ANGL)=32.812 | | E(DIHE)=7.119 E(IMPR)=9.691 E(VDW )=28.985 E(ELEC)=44.370 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4357.403 E(kin)=5779.873 temperature=401.708 | | Etotal =-10137.276 grad(E)=31.511 E(BOND)=1972.661 E(ANGL)=1635.302 | | E(DIHE)=2270.106 E(IMPR)=358.505 E(VDW )=458.691 E(ELEC)=-16873.666 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=30.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.764 E(kin)=46.870 temperature=3.258 | | Etotal =138.940 grad(E)=0.250 E(BOND)=38.072 E(ANGL)=48.157 | | E(DIHE)=8.188 E(IMPR)=23.971 E(VDW )=50.244 E(ELEC)=113.447 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=5.597 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4500.723 E(kin)=5669.340 temperature=394.025 | | Etotal =-10170.063 grad(E)=31.938 E(BOND)=1996.997 E(ANGL)=1625.306 | | E(DIHE)=2260.344 E(IMPR)=356.164 E(VDW )=376.189 E(ELEC)=-16822.777 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=23.708 | | 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)=-4497.989 E(kin)=5751.336 temperature=399.724 | | Etotal =-10249.325 grad(E)=31.412 E(BOND)=1965.858 E(ANGL)=1605.685 | | E(DIHE)=2269.538 E(IMPR)=348.750 E(VDW )=393.145 E(ELEC)=-16868.001 | | E(HARM)=0.000 E(CDIH)=9.300 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.850 E(kin)=34.506 temperature=2.398 | | Etotal =37.230 grad(E)=0.238 E(BOND)=31.594 E(ANGL)=23.207 | | E(DIHE)=6.818 E(IMPR)=14.705 E(VDW )=15.732 E(ELEC)=28.396 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4392.550 E(kin)=5772.738 temperature=401.212 | | Etotal =-10165.288 grad(E)=31.486 E(BOND)=1970.960 E(ANGL)=1627.898 | | E(DIHE)=2269.964 E(IMPR)=356.066 E(VDW )=442.304 E(ELEC)=-16872.250 | | E(HARM)=0.000 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=29.331 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.328 E(kin)=45.804 temperature=3.183 | | Etotal =131.068 grad(E)=0.250 E(BOND)=36.679 E(ANGL)=45.149 | | E(DIHE)=7.872 E(IMPR)=22.424 E(VDW )=52.543 E(ELEC)=99.299 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.01027 0.01256 0.01538 ang. mom. [amu A/ps] :-207709.03394 122187.83021 -41465.69086 kin. ener. [Kcal/mol] : 0.14408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-4593.723 E(kin)=5420.740 temperature=376.748 | | Etotal =-10014.463 grad(E)=31.798 E(BOND)=1961.099 E(ANGL)=1674.339 | | E(DIHE)=2260.344 E(IMPR)=498.629 E(VDW )=376.189 E(ELEC)=-16822.777 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=23.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5023.916 E(kin)=5519.134 temperature=383.586 | | Etotal =-10543.049 grad(E)=30.353 E(BOND)=1851.869 E(ANGL)=1540.911 | | E(DIHE)=2263.981 E(IMPR)=337.810 E(VDW )=482.098 E(ELEC)=-17066.473 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=34.919 | | 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)=-4875.868 E(kin)=5449.751 temperature=378.764 | | Etotal =-10325.619 grad(E)=31.145 E(BOND)=1907.013 E(ANGL)=1584.374 | | E(DIHE)=2266.356 E(IMPR)=381.353 E(VDW )=428.481 E(ELEC)=-16932.446 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=26.533 | | 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)=121.713 E(kin)=53.596 temperature=3.725 | | Etotal =102.963 grad(E)=0.401 E(BOND)=37.531 E(ANGL)=50.172 | | E(DIHE)=9.086 E(IMPR)=31.626 E(VDW )=43.416 E(ELEC)=73.018 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5243.765 E(kin)=5436.872 temperature=377.869 | | Etotal =-10680.638 grad(E)=30.431 E(BOND)=1831.046 E(ANGL)=1515.783 | | E(DIHE)=2273.548 E(IMPR)=372.255 E(VDW )=500.165 E(ELEC)=-17218.307 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=31.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5155.382 E(kin)=5420.640 temperature=376.741 | | Etotal =-10576.022 grad(E)=30.741 E(BOND)=1876.770 E(ANGL)=1529.017 | | E(DIHE)=2277.889 E(IMPR)=358.435 E(VDW )=505.769 E(ELEC)=-17166.137 | | E(HARM)=0.000 E(CDIH)=13.823 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 50 steps ----------------------- | E(kin)+E(total)=56.546 E(kin)=39.391 temperature=2.738 | | Etotal =61.930 grad(E)=0.331 E(BOND)=32.494 E(ANGL)=31.649 | | E(DIHE)=4.172 E(IMPR)=13.754 E(VDW )=30.086 E(ELEC)=52.100 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5015.625 E(kin)=5435.196 temperature=377.752 | | Etotal =-10450.821 grad(E)=30.943 E(BOND)=1891.892 E(ANGL)=1556.695 | | E(DIHE)=2272.123 E(IMPR)=369.894 E(VDW )=467.125 E(ELEC)=-17049.292 | | E(HARM)=0.000 E(CDIH)=13.270 E(NCS )=0.000 E(NOE )=27.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.931 E(kin)=49.234 temperature=3.422 | | Etotal =151.307 grad(E)=0.419 E(BOND)=38.221 E(ANGL)=50.254 | | E(DIHE)=9.123 E(IMPR)=26.944 E(VDW )=53.744 E(ELEC)=132.951 | | E(HARM)=0.000 E(CDIH)=4.132 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 | ------------------------------------------------------------------------------- NBONDS: found 620633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5299.719 E(kin)=5437.211 temperature=377.892 | | Etotal =-10736.930 grad(E)=30.409 E(BOND)=1804.696 E(ANGL)=1558.573 | | E(DIHE)=2276.051 E(IMPR)=353.995 E(VDW )=525.046 E(ELEC)=-17291.248 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=28.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5281.193 E(kin)=5403.968 temperature=375.582 | | Etotal =-10685.161 grad(E)=30.461 E(BOND)=1844.020 E(ANGL)=1528.216 | | E(DIHE)=2275.958 E(IMPR)=354.557 E(VDW )=517.681 E(ELEC)=-17250.109 | | E(HARM)=0.000 E(CDIH)=11.363 E(NCS )=0.000 E(NOE )=33.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.423 E(kin)=32.628 temperature=2.268 | | Etotal =35.037 grad(E)=0.176 E(BOND)=30.334 E(ANGL)=24.260 | | E(DIHE)=7.284 E(IMPR)=16.915 E(VDW )=22.759 E(ELEC)=28.737 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=5.186 | | 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)=-5104.147 E(kin)=5424.787 temperature=377.029 | | Etotal =-10528.934 grad(E)=30.783 E(BOND)=1875.935 E(ANGL)=1547.202 | | E(DIHE)=2273.401 E(IMPR)=364.782 E(VDW )=483.977 E(ELEC)=-17116.231 | | E(HARM)=0.000 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=29.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.646 E(kin)=46.771 temperature=3.251 | | Etotal =166.959 grad(E)=0.423 E(BOND)=42.307 E(ANGL)=45.388 | | E(DIHE)=8.743 E(IMPR)=25.132 E(VDW )=51.636 E(ELEC)=144.986 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5359.181 E(kin)=5410.783 temperature=376.056 | | Etotal =-10769.964 grad(E)=30.638 E(BOND)=1815.011 E(ANGL)=1559.806 | | E(DIHE)=2261.228 E(IMPR)=332.723 E(VDW )=568.332 E(ELEC)=-17339.287 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=27.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5342.543 E(kin)=5402.910 temperature=375.508 | | Etotal =-10745.453 grad(E)=30.364 E(BOND)=1848.230 E(ANGL)=1534.977 | | E(DIHE)=2261.799 E(IMPR)=338.400 E(VDW )=592.742 E(ELEC)=-17360.389 | | E(HARM)=0.000 E(CDIH)=9.929 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)=13.433 E(kin)=35.732 temperature=2.483 | | Etotal =35.430 grad(E)=0.224 E(BOND)=32.345 E(ANGL)=26.436 | | E(DIHE)=8.387 E(IMPR)=9.349 E(VDW )=15.894 E(ELEC)=27.333 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=2.307 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5163.746 E(kin)=5419.317 temperature=376.649 | | Etotal =-10583.064 grad(E)=30.678 E(BOND)=1869.008 E(ANGL)=1544.146 | | E(DIHE)=2270.500 E(IMPR)=358.186 E(VDW )=511.168 E(ELEC)=-17177.271 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=29.240 | | 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 200 steps ----------------------- | E(kin)+E(total)=191.908 E(kin)=45.272 temperature=3.146 | | Etotal =173.235 grad(E)=0.424 E(BOND)=41.807 E(ANGL)=41.807 | | E(DIHE)=10.008 E(IMPR)=25.022 E(VDW )=65.429 E(ELEC)=164.712 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=4.489 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.00248 0.01089 -0.01870 ang. mom. [amu A/ps] :-222706.45497 -18619.07475 248638.42163 kin. ener. [Kcal/mol] : 0.13679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-5500.834 E(kin)=5119.723 temperature=355.826 | | Etotal =-10620.557 grad(E)=30.583 E(BOND)=1782.702 E(ANGL)=1608.434 | | E(DIHE)=2261.228 E(IMPR)=465.812 E(VDW )=568.332 E(ELEC)=-17339.287 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=27.777 | | 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 623228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6000.088 E(kin)=5055.963 temperature=351.395 | | Etotal =-11056.051 grad(E)=29.358 E(BOND)=1687.739 E(ANGL)=1450.550 | | E(DIHE)=2274.119 E(IMPR)=342.338 E(VDW )=627.621 E(ELEC)=-17474.231 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=28.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5860.390 E(kin)=5095.151 temperature=354.119 | | Etotal =-10955.541 grad(E)=29.746 E(BOND)=1784.229 E(ANGL)=1486.547 | | E(DIHE)=2260.051 E(IMPR)=355.806 E(VDW )=573.711 E(ELEC)=-17456.695 | | E(HARM)=0.000 E(CDIH)=9.252 E(NCS )=0.000 E(NOE )=31.560 | | 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)=153.061 E(kin)=61.140 temperature=4.249 | | Etotal =116.706 grad(E)=0.475 E(BOND)=40.496 E(ANGL)=46.951 | | E(DIHE)=6.543 E(IMPR)=31.536 E(VDW )=33.750 E(ELEC)=62.362 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6070.831 E(kin)=5084.861 temperature=353.404 | | Etotal =-11155.693 grad(E)=28.935 E(BOND)=1730.710 E(ANGL)=1433.327 | | E(DIHE)=2247.314 E(IMPR)=344.098 E(VDW )=588.104 E(ELEC)=-17528.254 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=21.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6043.410 E(kin)=5045.454 temperature=350.665 | | Etotal =-11088.863 grad(E)=29.502 E(BOND)=1756.671 E(ANGL)=1445.270 | | E(DIHE)=2262.338 E(IMPR)=329.314 E(VDW )=604.552 E(ELEC)=-17529.323 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=31.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.618 E(kin)=46.931 temperature=3.262 | | Etotal =55.451 grad(E)=0.512 E(BOND)=35.752 E(ANGL)=37.827 | | E(DIHE)=10.634 E(IMPR)=12.180 E(VDW )=15.272 E(ELEC)=33.588 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=7.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5951.900 E(kin)=5070.302 temperature=352.392 | | Etotal =-11022.202 grad(E)=29.624 E(BOND)=1770.450 E(ANGL)=1465.908 | | E(DIHE)=2261.194 E(IMPR)=342.560 E(VDW )=589.131 E(ELEC)=-17493.009 | | E(HARM)=0.000 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=31.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.169 E(kin)=59.898 temperature=4.163 | | Etotal =113.099 grad(E)=0.509 E(BOND)=40.607 E(ANGL)=47.367 | | E(DIHE)=8.902 E(IMPR)=27.329 E(VDW )=30.397 E(ELEC)=61.865 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=6.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6061.215 E(kin)=5014.732 temperature=348.530 | | Etotal =-11075.947 grad(E)=29.252 E(BOND)=1757.003 E(ANGL)=1441.456 | | E(DIHE)=2275.144 E(IMPR)=330.386 E(VDW )=580.400 E(ELEC)=-17511.957 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=36.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6086.933 E(kin)=5032.774 temperature=349.783 | | Etotal =-11119.706 grad(E)=29.457 E(BOND)=1761.655 E(ANGL)=1434.896 | | E(DIHE)=2268.403 E(IMPR)=333.475 E(VDW )=593.712 E(ELEC)=-17553.013 | | E(HARM)=0.000 E(CDIH)=13.841 E(NCS )=0.000 E(NOE )=27.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.359 E(kin)=37.387 temperature=2.598 | | Etotal =42.920 grad(E)=0.379 E(BOND)=26.851 E(ANGL)=32.683 | | E(DIHE)=9.021 E(IMPR)=11.022 E(VDW )=11.227 E(ELEC)=25.341 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=4.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5996.911 E(kin)=5057.793 temperature=351.522 | | Etotal =-11054.704 grad(E)=29.568 E(BOND)=1767.518 E(ANGL)=1455.571 | | E(DIHE)=2263.597 E(IMPR)=339.532 E(VDW )=590.658 E(ELEC)=-17513.011 | | E(HARM)=0.000 E(CDIH)=11.346 E(NCS )=0.000 E(NOE )=30.084 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.440 E(kin)=56.310 temperature=3.914 | | Etotal =106.086 grad(E)=0.476 E(BOND)=36.835 E(ANGL)=45.448 | | E(DIHE)=9.566 E(IMPR)=23.596 E(VDW )=25.742 E(ELEC)=59.713 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=6.233 | | 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 623227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6117.168 E(kin)=5052.381 temperature=351.146 | | Etotal =-11169.550 grad(E)=28.949 E(BOND)=1685.685 E(ANGL)=1428.148 | | E(DIHE)=2262.538 E(IMPR)=361.040 E(VDW )=585.139 E(ELEC)=-17524.135 | | E(HARM)=0.000 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=22.868 | | 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)=-6083.375 E(kin)=5043.596 temperature=350.536 | | Etotal =-11126.971 grad(E)=29.446 E(BOND)=1765.367 E(ANGL)=1418.940 | | E(DIHE)=2275.472 E(IMPR)=352.733 E(VDW )=554.643 E(ELEC)=-17536.723 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=28.901 | | 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)=34.139 E(kin)=37.189 temperature=2.585 | | Etotal =49.059 grad(E)=0.343 E(BOND)=27.747 E(ANGL)=32.524 | | E(DIHE)=13.839 E(IMPR)=13.198 E(VDW )=24.907 E(ELEC)=26.500 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6018.527 E(kin)=5054.244 temperature=351.276 | | Etotal =-11072.770 grad(E)=29.538 E(BOND)=1766.980 E(ANGL)=1446.413 | | E(DIHE)=2266.566 E(IMPR)=342.832 E(VDW )=581.654 E(ELEC)=-17518.939 | | E(HARM)=0.000 E(CDIH)=11.934 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.669 E(kin)=52.551 temperature=3.652 | | Etotal =100.108 grad(E)=0.450 E(BOND)=34.799 E(ANGL)=45.444 | | E(DIHE)=11.956 E(IMPR)=22.222 E(VDW )=29.921 E(ELEC)=54.362 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=5.812 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.00644 -0.01137 0.01646 ang. mom. [amu A/ps] : 31606.14720-179063.27405 261270.55837 kin. ener. [Kcal/mol] : 0.12744 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-6270.507 E(kin)=4738.827 temperature=329.354 | | Etotal =-11009.334 grad(E)=29.074 E(BOND)=1656.850 E(ANGL)=1472.784 | | E(DIHE)=2262.538 E(IMPR)=505.456 E(VDW )=585.139 E(ELEC)=-17524.135 | | E(HARM)=0.000 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=22.868 | | 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 623905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6779.886 E(kin)=4737.177 temperature=329.239 | | Etotal =-11517.063 grad(E)=28.022 E(BOND)=1660.688 E(ANGL)=1273.293 | | E(DIHE)=2270.016 E(IMPR)=332.193 E(VDW )=658.156 E(ELEC)=-17765.051 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=43.201 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6589.246 E(kin)=4739.139 temperature=329.375 | | Etotal =-11328.385 grad(E)=28.280 E(BOND)=1676.094 E(ANGL)=1345.140 | | E(DIHE)=2275.729 E(IMPR)=353.426 E(VDW )=576.263 E(ELEC)=-17599.594 | | E(HARM)=0.000 E(CDIH)=14.100 E(NCS )=0.000 E(NOE )=30.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.410 E(kin)=38.750 temperature=2.693 | | Etotal =122.269 grad(E)=0.281 E(BOND)=32.736 E(ANGL)=42.460 | | E(DIHE)=6.322 E(IMPR)=41.753 E(VDW )=28.254 E(ELEC)=65.657 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=6.432 | | 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 624384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6841.951 E(kin)=4719.267 temperature=327.994 | | Etotal =-11561.219 grad(E)=27.687 E(BOND)=1640.998 E(ANGL)=1336.960 | | E(DIHE)=2245.399 E(IMPR)=321.609 E(VDW )=672.667 E(ELEC)=-17816.166 | | E(HARM)=0.000 E(CDIH)=7.741 E(NCS )=0.000 E(NOE )=29.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6850.814 E(kin)=4682.041 temperature=325.407 | | Etotal =-11532.855 grad(E)=27.926 E(BOND)=1647.159 E(ANGL)=1317.280 | | E(DIHE)=2259.569 E(IMPR)=337.634 E(VDW )=650.159 E(ELEC)=-17786.603 | | E(HARM)=0.000 E(CDIH)=13.392 E(NCS )=0.000 E(NOE )=28.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.100 E(kin)=30.822 temperature=2.142 | | Etotal =34.675 grad(E)=0.257 E(BOND)=27.779 E(ANGL)=30.708 | | E(DIHE)=8.380 E(IMPR)=10.586 E(VDW )=17.685 E(ELEC)=22.144 | | E(HARM)=0.000 E(CDIH)=3.128 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 100 steps ----------------------------- | E(kin)+E(total)=-6720.030 E(kin)=4710.590 temperature=327.391 | | Etotal =-11430.620 grad(E)=28.103 E(BOND)=1661.626 E(ANGL)=1331.210 | | E(DIHE)=2267.649 E(IMPR)=345.530 E(VDW )=613.211 E(ELEC)=-17693.098 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=29.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.949 E(kin)=45.175 temperature=3.140 | | Etotal =136.118 grad(E)=0.322 E(BOND)=33.630 E(ANGL)=39.585 | | E(DIHE)=10.972 E(IMPR)=31.464 E(VDW )=43.826 E(ELEC)=105.564 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=5.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6941.423 E(kin)=4675.658 temperature=324.963 | | Etotal =-11617.080 grad(E)=27.503 E(BOND)=1659.392 E(ANGL)=1276.287 | | E(DIHE)=2256.196 E(IMPR)=330.417 E(VDW )=600.125 E(ELEC)=-17772.912 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=28.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6907.085 E(kin)=4687.449 temperature=325.783 | | Etotal =-11594.534 grad(E)=27.833 E(BOND)=1645.159 E(ANGL)=1327.001 | | E(DIHE)=2251.995 E(IMPR)=319.755 E(VDW )=613.549 E(ELEC)=-17797.045 | | E(HARM)=0.000 E(CDIH)=12.990 E(NCS )=0.000 E(NOE )=32.062 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.315 E(kin)=35.612 temperature=2.475 | | Etotal =44.696 grad(E)=0.338 E(BOND)=28.270 E(ANGL)=38.686 | | E(DIHE)=4.903 E(IMPR)=9.103 E(VDW )=29.955 E(ELEC)=29.863 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6782.382 E(kin)=4702.876 temperature=326.855 | | Etotal =-11485.258 grad(E)=28.013 E(BOND)=1656.137 E(ANGL)=1329.807 | | E(DIHE)=2262.431 E(IMPR)=336.939 E(VDW )=613.324 E(ELEC)=-17727.747 | | E(HARM)=0.000 E(CDIH)=13.494 E(NCS )=0.000 E(NOE )=30.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.552 E(kin)=43.615 temperature=3.031 | | Etotal =137.799 grad(E)=0.352 E(BOND)=32.873 E(ANGL)=39.337 | | E(DIHE)=11.947 E(IMPR)=28.901 E(VDW )=39.744 E(ELEC)=100.636 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=5.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6926.529 E(kin)=4697.163 temperature=326.458 | | Etotal =-11623.692 grad(E)=27.750 E(BOND)=1654.998 E(ANGL)=1285.901 | | E(DIHE)=2273.567 E(IMPR)=309.342 E(VDW )=711.725 E(ELEC)=-17900.059 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=32.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6945.837 E(kin)=4675.491 temperature=324.952 | | Etotal =-11621.328 grad(E)=27.727 E(BOND)=1647.208 E(ANGL)=1313.267 | | E(DIHE)=2260.662 E(IMPR)=314.559 E(VDW )=610.579 E(ELEC)=-17809.801 | | E(HARM)=0.000 E(CDIH)=11.577 E(NCS )=0.000 E(NOE )=30.620 | | 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)=24.198 E(kin)=31.439 temperature=2.185 | | Etotal =38.934 grad(E)=0.285 E(BOND)=27.486 E(ANGL)=28.596 | | E(DIHE)=12.921 E(IMPR)=11.317 E(VDW )=57.305 E(ELEC)=61.789 | | E(HARM)=0.000 E(CDIH)=2.257 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 200 steps ----------------------------- | E(kin)+E(total)=-6823.246 E(kin)=4696.030 temperature=326.379 | | Etotal =-11519.275 grad(E)=27.942 E(BOND)=1653.905 E(ANGL)=1325.672 | | E(DIHE)=2261.989 E(IMPR)=331.344 E(VDW )=612.638 E(ELEC)=-17748.261 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=30.424 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.802 E(kin)=42.596 temperature=2.960 | | Etotal =134.506 grad(E)=0.358 E(BOND)=31.848 E(ANGL)=37.634 | | E(DIHE)=12.221 E(IMPR)=27.429 E(VDW )=44.800 E(ELEC)=99.058 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=5.721 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.02236 0.02452 0.04789 ang. mom. [amu A/ps] : 88397.01253 -11393.46900-236017.97436 kin. ener. [Kcal/mol] : 0.97913 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-7251.812 E(kin)=4239.734 temperature=294.666 | | Etotal =-11491.547 grad(E)=27.894 E(BOND)=1623.802 E(ANGL)=1329.035 | | E(DIHE)=2273.567 E(IMPR)=429.550 E(VDW )=711.725 E(ELEC)=-17900.059 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=32.795 | | 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 627898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7613.530 E(kin)=4304.996 temperature=299.202 | | Etotal =-11918.526 grad(E)=27.166 E(BOND)=1633.980 E(ANGL)=1201.228 | | E(DIHE)=2252.235 E(IMPR)=317.830 E(VDW )=627.422 E(ELEC)=-17989.937 | | E(HARM)=0.000 E(CDIH)=9.677 E(NCS )=0.000 E(NOE )=29.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7442.415 E(kin)=4362.169 temperature=303.176 | | Etotal =-11804.584 grad(E)=27.176 E(BOND)=1596.120 E(ANGL)=1254.870 | | E(DIHE)=2273.993 E(IMPR)=332.254 E(VDW )=617.910 E(ELEC)=-17923.321 | | E(HARM)=0.000 E(CDIH)=11.871 E(NCS )=0.000 E(NOE )=31.719 | | 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)=113.717 E(kin)=31.019 temperature=2.156 | | Etotal =109.907 grad(E)=0.303 E(BOND)=29.193 E(ANGL)=31.577 | | E(DIHE)=12.132 E(IMPR)=25.102 E(VDW )=39.469 E(ELEC)=43.312 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=3.197 | | 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 627920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7691.182 E(kin)=4320.924 temperature=300.309 | | Etotal =-12012.106 grad(E)=27.118 E(BOND)=1581.940 E(ANGL)=1202.895 | | E(DIHE)=2255.160 E(IMPR)=301.801 E(VDW )=750.703 E(ELEC)=-18137.309 | | E(HARM)=0.000 E(CDIH)=7.442 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7677.082 E(kin)=4326.440 temperature=300.692 | | Etotal =-12003.522 grad(E)=26.804 E(BOND)=1576.711 E(ANGL)=1232.144 | | E(DIHE)=2250.855 E(IMPR)=295.468 E(VDW )=687.039 E(ELEC)=-18086.250 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=30.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.332 E(kin)=31.793 temperature=2.210 | | Etotal =29.216 grad(E)=0.244 E(BOND)=24.236 E(ANGL)=23.093 | | E(DIHE)=4.282 E(IMPR)=11.490 E(VDW )=29.960 E(ELEC)=50.351 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=4.038 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7559.748 E(kin)=4344.304 temperature=301.934 | | Etotal =-11904.053 grad(E)=26.990 E(BOND)=1586.415 E(ANGL)=1243.507 | | E(DIHE)=2262.424 E(IMPR)=313.861 E(VDW )=652.475 E(ELEC)=-18004.785 | | E(HARM)=0.000 E(CDIH)=11.171 E(NCS )=0.000 E(NOE )=30.880 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.898 E(kin)=36.134 temperature=2.511 | | Etotal =127.909 grad(E)=0.332 E(BOND)=28.530 E(ANGL)=29.905 | | E(DIHE)=14.717 E(IMPR)=26.821 E(VDW )=49.218 E(ELEC)=94.032 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7735.040 E(kin)=4342.449 temperature=301.805 | | Etotal =-12077.489 grad(E)=26.775 E(BOND)=1580.879 E(ANGL)=1216.431 | | E(DIHE)=2259.022 E(IMPR)=288.010 E(VDW )=656.585 E(ELEC)=-18126.288 | | E(HARM)=0.000 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=37.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7722.290 E(kin)=4322.404 temperature=300.412 | | Etotal =-12044.694 grad(E)=26.720 E(BOND)=1564.871 E(ANGL)=1220.449 | | E(DIHE)=2255.572 E(IMPR)=289.922 E(VDW )=742.100 E(ELEC)=-18159.830 | | E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=31.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.684 E(kin)=30.402 temperature=2.113 | | Etotal =33.600 grad(E)=0.286 E(BOND)=28.659 E(ANGL)=23.258 | | E(DIHE)=4.117 E(IMPR)=11.601 E(VDW )=29.322 E(ELEC)=37.956 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7613.929 E(kin)=4337.004 temperature=301.427 | | Etotal =-11950.933 grad(E)=26.900 E(BOND)=1579.234 E(ANGL)=1235.821 | | E(DIHE)=2260.140 E(IMPR)=305.881 E(VDW )=682.350 E(ELEC)=-18056.467 | | E(HARM)=0.000 E(CDIH)=10.883 E(NCS )=0.000 E(NOE )=31.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.918 E(kin)=35.848 temperature=2.492 | | Etotal =125.216 grad(E)=0.342 E(BOND)=30.324 E(ANGL)=29.911 | | E(DIHE)=12.668 E(IMPR)=25.530 E(VDW )=60.717 E(ELEC)=108.245 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=3.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7739.339 E(kin)=4334.186 temperature=301.231 | | Etotal =-12073.525 grad(E)=26.744 E(BOND)=1558.454 E(ANGL)=1215.051 | | E(DIHE)=2268.031 E(IMPR)=303.048 E(VDW )=713.265 E(ELEC)=-18170.143 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=27.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7735.378 E(kin)=4316.733 temperature=300.018 | | Etotal =-12052.111 grad(E)=26.689 E(BOND)=1566.506 E(ANGL)=1210.218 | | E(DIHE)=2261.044 E(IMPR)=306.674 E(VDW )=677.354 E(ELEC)=-18119.328 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=32.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.245 E(kin)=25.681 temperature=1.785 | | Etotal =28.438 grad(E)=0.207 E(BOND)=29.909 E(ANGL)=22.294 | | E(DIHE)=6.227 E(IMPR)=11.689 E(VDW )=23.954 E(ELEC)=34.546 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=3.731 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7644.291 E(kin)=4331.936 temperature=301.074 | | Etotal =-11976.228 grad(E)=26.847 E(BOND)=1576.052 E(ANGL)=1229.420 | | E(DIHE)=2260.366 E(IMPR)=306.080 E(VDW )=681.101 E(ELEC)=-18072.182 | | E(HARM)=0.000 E(CDIH)=11.413 E(NCS )=0.000 E(NOE )=31.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.312 E(kin)=34.724 temperature=2.413 | | Etotal =117.817 grad(E)=0.327 E(BOND)=30.719 E(ANGL)=30.301 | | E(DIHE)=11.411 E(IMPR)=22.872 E(VDW )=53.973 E(ELEC)=99.131 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=3.567 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.01217 0.00228 0.01034 ang. mom. [amu A/ps] : 11284.73899 91851.29976-174691.04991 kin. ener. [Kcal/mol] : 0.07505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-8006.483 E(kin)=3961.351 temperature=275.318 | | Etotal =-11967.834 grad(E)=27.054 E(BOND)=1531.327 E(ANGL)=1255.009 | | E(DIHE)=2268.031 E(IMPR)=395.908 E(VDW )=713.265 E(ELEC)=-18170.143 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=27.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8403.981 E(kin)=3970.952 temperature=275.986 | | Etotal =-12374.933 grad(E)=26.057 E(BOND)=1470.362 E(ANGL)=1129.581 | | E(DIHE)=2264.602 E(IMPR)=285.353 E(VDW )=689.277 E(ELEC)=-18257.009 | | E(HARM)=0.000 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=32.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8257.480 E(kin)=4005.489 temperature=278.386 | | Etotal =-12262.968 grad(E)=26.097 E(BOND)=1504.366 E(ANGL)=1156.295 | | E(DIHE)=2258.652 E(IMPR)=303.587 E(VDW )=662.668 E(ELEC)=-18191.575 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=30.063 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.296 E(kin)=34.813 temperature=2.420 | | Etotal =101.786 grad(E)=0.319 E(BOND)=27.848 E(ANGL)=33.104 | | E(DIHE)=6.773 E(IMPR)=21.325 E(VDW )=20.559 E(ELEC)=43.849 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.171 | | 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 631310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8555.525 E(kin)=3974.905 temperature=276.260 | | Etotal =-12530.430 grad(E)=25.384 E(BOND)=1449.813 E(ANGL)=1107.488 | | E(DIHE)=2258.197 E(IMPR)=287.353 E(VDW )=783.660 E(ELEC)=-18463.709 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=38.038 | | 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)=-8478.225 E(kin)=3974.870 temperature=276.258 | | Etotal =-12453.095 grad(E)=25.747 E(BOND)=1491.539 E(ANGL)=1117.569 | | E(DIHE)=2259.932 E(IMPR)=286.511 E(VDW )=723.252 E(ELEC)=-18374.263 | | E(HARM)=0.000 E(CDIH)=11.268 E(NCS )=0.000 E(NOE )=31.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.580 E(kin)=23.012 temperature=1.599 | | Etotal =53.199 grad(E)=0.170 E(BOND)=29.003 E(ANGL)=18.661 | | E(DIHE)=4.891 E(IMPR)=8.807 E(VDW )=34.948 E(ELEC)=69.478 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=3.679 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8367.852 E(kin)=3990.179 temperature=277.322 | | Etotal =-12358.032 grad(E)=25.922 E(BOND)=1497.952 E(ANGL)=1136.932 | | E(DIHE)=2259.292 E(IMPR)=295.049 E(VDW )=692.960 E(ELEC)=-18282.919 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=30.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.351 E(kin)=33.243 temperature=2.310 | | Etotal =125.029 grad(E)=0.310 E(BOND)=29.146 E(ANGL)=33.121 | | E(DIHE)=5.942 E(IMPR)=18.413 E(VDW )=41.709 E(ELEC)=108.253 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8648.777 E(kin)=3992.099 temperature=277.455 | | Etotal =-12640.876 grad(E)=25.473 E(BOND)=1442.023 E(ANGL)=1072.262 | | E(DIHE)=2262.148 E(IMPR)=275.767 E(VDW )=806.665 E(ELEC)=-18541.411 | | E(HARM)=0.000 E(CDIH)=11.525 E(NCS )=0.000 E(NOE )=30.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8595.741 E(kin)=3969.035 temperature=275.852 | | Etotal =-12564.776 grad(E)=25.606 E(BOND)=1487.305 E(ANGL)=1115.720 | | E(DIHE)=2258.825 E(IMPR)=272.876 E(VDW )=819.285 E(ELEC)=-18559.635 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=30.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.292 E(kin)=29.292 temperature=2.036 | | Etotal =47.614 grad(E)=0.160 E(BOND)=22.085 E(ANGL)=20.054 | | E(DIHE)=7.985 E(IMPR)=11.784 E(VDW )=34.192 E(ELEC)=51.099 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=3.414 | | 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)=-8443.815 E(kin)=3983.131 temperature=276.832 | | Etotal =-12426.946 grad(E)=25.817 E(BOND)=1494.403 E(ANGL)=1129.861 | | E(DIHE)=2259.136 E(IMPR)=287.658 E(VDW )=735.069 E(ELEC)=-18375.158 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=30.489 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.248 E(kin)=33.498 temperature=2.328 | | Etotal =143.791 grad(E)=0.308 E(BOND)=27.461 E(ANGL)=31.070 | | E(DIHE)=6.696 E(IMPR)=19.534 E(VDW )=71.384 E(ELEC)=160.308 | | E(HARM)=0.000 E(CDIH)=2.758 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 | ------------------------------------------------------------------------------- NBONDS: found 634158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8677.665 E(kin)=3899.853 temperature=271.044 | | Etotal =-12577.518 grad(E)=25.793 E(BOND)=1487.376 E(ANGL)=1092.368 | | E(DIHE)=2267.902 E(IMPR)=283.599 E(VDW )=845.150 E(ELEC)=-18590.437 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=28.333 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8668.161 E(kin)=3958.454 temperature=275.117 | | Etotal =-12626.616 grad(E)=25.492 E(BOND)=1471.659 E(ANGL)=1097.637 | | E(DIHE)=2272.176 E(IMPR)=282.383 E(VDW )=789.813 E(ELEC)=-18580.750 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=30.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.549 E(kin)=28.374 temperature=1.972 | | Etotal =30.448 grad(E)=0.143 E(BOND)=27.689 E(ANGL)=20.203 | | E(DIHE)=7.690 E(IMPR)=7.532 E(VDW )=20.199 E(ELEC)=35.001 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=3.633 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8499.902 E(kin)=3976.962 temperature=276.403 | | Etotal =-12476.864 grad(E)=25.736 E(BOND)=1488.717 E(ANGL)=1121.805 | | E(DIHE)=2262.396 E(IMPR)=286.339 E(VDW )=748.755 E(ELEC)=-18426.556 | | E(HARM)=0.000 E(CDIH)=11.249 E(NCS )=0.000 E(NOE )=30.431 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.628 E(kin)=34.015 temperature=2.364 | | Etotal =152.361 grad(E)=0.310 E(BOND)=29.227 E(ANGL)=31.949 | | E(DIHE)=8.961 E(IMPR)=17.481 E(VDW )=66.975 E(ELEC)=165.848 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=3.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.02661 -0.04660 -0.06418 ang. mom. [amu A/ps] : -3619.20004 270084.46566 -52592.69529 kin. ener. [Kcal/mol] : 2.01858 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-8912.929 E(kin)=3569.777 temperature=248.103 | | Etotal =-12482.706 grad(E)=26.249 E(BOND)=1461.814 E(ANGL)=1130.703 | | E(DIHE)=2267.902 E(IMPR)=365.638 E(VDW )=845.150 E(ELEC)=-18590.437 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=28.333 | | 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 635814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9333.851 E(kin)=3584.924 temperature=249.156 | | Etotal =-12918.775 grad(E)=25.171 E(BOND)=1431.119 E(ANGL)=1043.310 | | E(DIHE)=2262.187 E(IMPR)=278.928 E(VDW )=789.222 E(ELEC)=-18763.677 | | E(HARM)=0.000 E(CDIH)=10.611 E(NCS )=0.000 E(NOE )=29.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9146.238 E(kin)=3648.124 temperature=253.549 | | Etotal =-12794.362 grad(E)=25.352 E(BOND)=1435.814 E(ANGL)=1088.990 | | E(DIHE)=2260.791 E(IMPR)=288.651 E(VDW )=759.413 E(ELEC)=-18664.860 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=27.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.748 E(kin)=30.320 temperature=2.107 | | Etotal =125.985 grad(E)=0.272 E(BOND)=28.533 E(ANGL)=34.795 | | E(DIHE)=7.132 E(IMPR)=15.434 E(VDW )=39.929 E(ELEC)=54.638 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=4.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9397.428 E(kin)=3574.531 temperature=248.434 | | Etotal =-12971.959 grad(E)=25.309 E(BOND)=1417.622 E(ANGL)=1062.630 | | E(DIHE)=2255.821 E(IMPR)=291.829 E(VDW )=858.779 E(ELEC)=-18908.982 | | E(HARM)=0.000 E(CDIH)=15.084 E(NCS )=0.000 E(NOE )=35.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9370.476 E(kin)=3605.233 temperature=250.568 | | Etotal =-12975.709 grad(E)=24.976 E(BOND)=1420.155 E(ANGL)=1064.295 | | E(DIHE)=2255.999 E(IMPR)=269.972 E(VDW )=828.139 E(ELEC)=-18858.001 | | E(HARM)=0.000 E(CDIH)=10.678 E(NCS )=0.000 E(NOE )=33.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.264 E(kin)=21.553 temperature=1.498 | | Etotal =26.791 grad(E)=0.233 E(BOND)=22.605 E(ANGL)=24.376 | | E(DIHE)=7.529 E(IMPR)=12.559 E(VDW )=20.027 E(ELEC)=26.995 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=2.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9258.357 E(kin)=3626.679 temperature=252.058 | | Etotal =-12885.036 grad(E)=25.164 E(BOND)=1427.985 E(ANGL)=1076.642 | | E(DIHE)=2258.395 E(IMPR)=279.311 E(VDW )=793.776 E(ELEC)=-18761.431 | | E(HARM)=0.000 E(CDIH)=10.135 E(NCS )=0.000 E(NOE )=30.151 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.290 E(kin)=33.939 temperature=2.359 | | Etotal =128.517 grad(E)=0.315 E(BOND)=26.905 E(ANGL)=32.479 | | E(DIHE)=7.715 E(IMPR)=16.887 E(VDW )=46.674 E(ELEC)=105.749 | | E(HARM)=0.000 E(CDIH)=2.533 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 636231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9512.881 E(kin)=3639.047 temperature=252.918 | | Etotal =-13151.928 grad(E)=24.531 E(BOND)=1408.341 E(ANGL)=1008.470 | | E(DIHE)=2259.866 E(IMPR)=269.950 E(VDW )=856.217 E(ELEC)=-18997.689 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=30.527 | | 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)=-9453.405 E(kin)=3611.955 temperature=251.035 | | Etotal =-13065.359 grad(E)=24.836 E(BOND)=1410.488 E(ANGL)=1033.299 | | E(DIHE)=2250.656 E(IMPR)=275.892 E(VDW )=862.264 E(ELEC)=-18941.881 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=34.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.293 E(kin)=23.081 temperature=1.604 | | Etotal =40.833 grad(E)=0.239 E(BOND)=22.517 E(ANGL)=22.377 | | E(DIHE)=4.076 E(IMPR)=9.476 E(VDW )=9.758 E(ELEC)=26.066 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9323.373 E(kin)=3621.771 temperature=251.717 | | Etotal =-12945.144 grad(E)=25.055 E(BOND)=1422.152 E(ANGL)=1062.195 | | E(DIHE)=2255.815 E(IMPR)=278.172 E(VDW )=816.605 E(ELEC)=-18821.581 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=31.441 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.243 E(kin)=31.522 temperature=2.191 | | Etotal =137.087 grad(E)=0.331 E(BOND)=26.825 E(ANGL)=35.884 | | E(DIHE)=7.650 E(IMPR)=14.921 E(VDW )=50.264 E(ELEC)=122.138 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9521.986 E(kin)=3622.030 temperature=251.735 | | Etotal =-13144.015 grad(E)=24.630 E(BOND)=1402.836 E(ANGL)=1043.074 | | E(DIHE)=2257.270 E(IMPR)=294.198 E(VDW )=855.256 E(ELEC)=-19038.298 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=30.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9536.131 E(kin)=3598.041 temperature=250.068 | | Etotal =-13134.172 grad(E)=24.725 E(BOND)=1396.563 E(ANGL)=1044.541 | | E(DIHE)=2257.987 E(IMPR)=280.884 E(VDW )=832.451 E(ELEC)=-18987.711 | | E(HARM)=0.000 E(CDIH)=11.535 E(NCS )=0.000 E(NOE )=29.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.438 E(kin)=21.040 temperature=1.462 | | Etotal =23.261 grad(E)=0.164 E(BOND)=17.496 E(ANGL)=21.866 | | E(DIHE)=7.353 E(IMPR)=9.514 E(VDW )=22.809 E(ELEC)=18.078 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=3.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9376.562 E(kin)=3615.838 temperature=251.305 | | Etotal =-12992.401 grad(E)=24.972 E(BOND)=1415.755 E(ANGL)=1057.781 | | E(DIHE)=2256.358 E(IMPR)=278.850 E(VDW )=820.567 E(ELEC)=-18863.113 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=30.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.716 E(kin)=31.008 temperature=2.155 | | Etotal =144.671 grad(E)=0.330 E(BOND)=27.185 E(ANGL)=33.819 | | E(DIHE)=7.635 E(IMPR)=13.820 E(VDW )=45.519 E(ELEC)=128.238 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=4.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.02789 -0.03844 0.01708 ang. mom. [amu A/ps] : 22487.00862 -77032.24387 -66784.07991 kin. ener. [Kcal/mol] : 0.73465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-9781.680 E(kin)=3256.951 temperature=226.362 | | Etotal =-13038.631 grad(E)=25.444 E(BOND)=1381.045 E(ANGL)=1082.538 | | E(DIHE)=2257.270 E(IMPR)=381.909 E(VDW )=855.256 E(ELEC)=-19038.298 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=30.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10232.321 E(kin)=3275.232 temperature=227.632 | | Etotal =-13507.553 grad(E)=24.019 E(BOND)=1305.265 E(ANGL)=956.089 | | E(DIHE)=2250.944 E(IMPR)=271.149 E(VDW )=875.765 E(ELEC)=-19212.826 | | E(HARM)=0.000 E(CDIH)=12.765 E(NCS )=0.000 E(NOE )=33.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10072.418 E(kin)=3292.184 temperature=228.810 | | Etotal =-13364.601 grad(E)=24.385 E(BOND)=1335.209 E(ANGL)=989.486 | | E(DIHE)=2252.646 E(IMPR)=277.461 E(VDW )=822.370 E(ELEC)=-19082.142 | | E(HARM)=0.000 E(CDIH)=9.983 E(NCS )=0.000 E(NOE )=30.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.794 E(kin)=38.695 temperature=2.689 | | Etotal =107.596 grad(E)=0.271 E(BOND)=33.363 E(ANGL)=35.917 | | E(DIHE)=5.457 E(IMPR)=15.661 E(VDW )=26.530 E(ELEC)=75.394 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=2.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10323.353 E(kin)=3271.895 temperature=227.400 | | Etotal =-13595.248 grad(E)=24.091 E(BOND)=1275.239 E(ANGL)=970.228 | | E(DIHE)=2245.089 E(IMPR)=286.332 E(VDW )=924.697 E(ELEC)=-19340.199 | | E(HARM)=0.000 E(CDIH)=11.684 E(NCS )=0.000 E(NOE )=31.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10274.022 E(kin)=3248.829 temperature=225.797 | | Etotal =-13522.850 grad(E)=24.083 E(BOND)=1332.637 E(ANGL)=948.046 | | E(DIHE)=2246.788 E(IMPR)=262.777 E(VDW )=928.284 E(ELEC)=-19281.729 | | E(HARM)=0.000 E(CDIH)=8.884 E(NCS )=0.000 E(NOE )=31.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.292 E(kin)=22.944 temperature=1.595 | | Etotal =31.172 grad(E)=0.133 E(BOND)=33.403 E(ANGL)=19.714 | | E(DIHE)=4.958 E(IMPR)=12.633 E(VDW )=34.041 E(ELEC)=50.230 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=3.488 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10173.220 E(kin)=3270.506 temperature=227.304 | | Etotal =-13443.726 grad(E)=24.234 E(BOND)=1333.923 E(ANGL)=968.766 | | E(DIHE)=2249.717 E(IMPR)=270.119 E(VDW )=875.327 E(ELEC)=-19181.935 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=30.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.367 E(kin)=38.494 temperature=2.675 | | Etotal =111.960 grad(E)=0.261 E(BOND)=33.408 E(ANGL)=35.618 | | E(DIHE)=5.980 E(IMPR)=16.010 E(VDW )=61.121 E(ELEC)=118.585 | | E(HARM)=0.000 E(CDIH)=2.045 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 | ------------------------------------------------------------------------------- NBONDS: found 638646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10359.605 E(kin)=3230.268 temperature=224.507 | | Etotal =-13589.873 grad(E)=23.901 E(BOND)=1291.389 E(ANGL)=956.482 | | E(DIHE)=2254.927 E(IMPR)=247.849 E(VDW )=886.184 E(ELEC)=-19263.058 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=27.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10358.417 E(kin)=3240.480 temperature=225.217 | | Etotal =-13598.897 grad(E)=23.938 E(BOND)=1318.033 E(ANGL)=955.272 | | E(DIHE)=2252.373 E(IMPR)=261.019 E(VDW )=917.996 E(ELEC)=-19344.845 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=30.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.527 E(kin)=18.318 temperature=1.273 | | Etotal =17.525 grad(E)=0.181 E(BOND)=33.847 E(ANGL)=14.841 | | E(DIHE)=6.433 E(IMPR)=11.919 E(VDW )=13.290 E(ELEC)=26.253 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=3.787 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10234.952 E(kin)=3260.498 temperature=226.608 | | Etotal =-13495.450 grad(E)=24.135 E(BOND)=1328.626 E(ANGL)=964.268 | | E(DIHE)=2250.602 E(IMPR)=267.086 E(VDW )=889.550 E(ELEC)=-19236.238 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=30.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.907 E(kin)=36.056 temperature=2.506 | | Etotal =117.515 grad(E)=0.276 E(BOND)=34.381 E(ANGL)=30.978 | | E(DIHE)=6.261 E(IMPR)=15.383 E(VDW )=54.350 E(ELEC)=124.508 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=3.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10311.258 E(kin)=3263.770 temperature=226.836 | | Etotal =-13575.028 grad(E)=23.908 E(BOND)=1293.664 E(ANGL)=951.092 | | E(DIHE)=2266.668 E(IMPR)=279.951 E(VDW )=895.142 E(ELEC)=-19296.140 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=27.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10342.466 E(kin)=3232.039 temperature=224.630 | | Etotal =-13574.505 grad(E)=24.001 E(BOND)=1320.300 E(ANGL)=953.767 | | E(DIHE)=2258.514 E(IMPR)=262.494 E(VDW )=903.188 E(ELEC)=-19307.045 | | E(HARM)=0.000 E(CDIH)=8.596 E(NCS )=0.000 E(NOE )=25.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.862 E(kin)=17.237 temperature=1.198 | | Etotal =21.800 grad(E)=0.158 E(BOND)=30.068 E(ANGL)=13.638 | | E(DIHE)=9.299 E(IMPR)=11.826 E(VDW )=9.579 E(ELEC)=33.363 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=2.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10261.830 E(kin)=3253.383 temperature=226.114 | | Etotal =-13515.213 grad(E)=24.102 E(BOND)=1326.545 E(ANGL)=961.643 | | E(DIHE)=2252.580 E(IMPR)=265.938 E(VDW )=892.959 E(ELEC)=-19253.940 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=29.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.384 E(kin)=34.658 temperature=2.409 | | Etotal =107.925 grad(E)=0.258 E(BOND)=33.549 E(ANGL)=28.052 | | E(DIHE)=7.922 E(IMPR)=14.711 E(VDW )=47.679 E(ELEC)=113.336 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=3.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.04729 0.03160 0.04793 ang. mom. [amu A/ps] : 129447.66895 117081.98869 23044.40449 kin. ener. [Kcal/mol] : 1.59546 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-10663.979 E(kin)=2880.505 temperature=200.198 | | Etotal =-13544.484 grad(E)=24.065 E(BOND)=1271.355 E(ANGL)=985.203 | | E(DIHE)=2266.668 E(IMPR)=298.693 E(VDW )=895.142 E(ELEC)=-19296.140 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=27.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11084.121 E(kin)=2919.061 temperature=202.878 | | Etotal =-14003.182 grad(E)=22.532 E(BOND)=1199.973 E(ANGL)=890.607 | | E(DIHE)=2259.817 E(IMPR)=235.714 E(VDW )=936.736 E(ELEC)=-19559.267 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=27.016 | | 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)=-10923.210 E(kin)=2929.070 temperature=203.574 | | Etotal =-13852.281 grad(E)=23.053 E(BOND)=1260.935 E(ANGL)=901.105 | | E(DIHE)=2260.900 E(IMPR)=242.931 E(VDW )=894.135 E(ELEC)=-19450.156 | | E(HARM)=0.000 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=28.213 | | 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)=132.833 E(kin)=33.156 temperature=2.304 | | Etotal =114.933 grad(E)=0.329 E(BOND)=31.101 E(ANGL)=29.267 | | E(DIHE)=6.006 E(IMPR)=10.176 E(VDW )=18.534 E(ELEC)=72.758 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11183.601 E(kin)=2898.579 temperature=201.455 | | Etotal =-14082.180 grad(E)=22.566 E(BOND)=1186.439 E(ANGL)=860.148 | | E(DIHE)=2252.714 E(IMPR)=260.474 E(VDW )=969.135 E(ELEC)=-19651.087 | | E(HARM)=0.000 E(CDIH)=11.756 E(NCS )=0.000 E(NOE )=28.240 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11159.180 E(kin)=2889.641 temperature=200.833 | | Etotal =-14048.821 grad(E)=22.627 E(BOND)=1234.781 E(ANGL)=872.009 | | E(DIHE)=2251.757 E(IMPR)=239.972 E(VDW )=997.165 E(ELEC)=-19683.440 | | E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=28.482 | | 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)=30.435 E(kin)=18.435 temperature=1.281 | | Etotal =25.377 grad(E)=0.141 E(BOND)=22.808 E(ANGL)=12.669 | | E(DIHE)=6.899 E(IMPR)=9.012 E(VDW )=19.910 E(ELEC)=31.738 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=2.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11041.195 E(kin)=2909.356 temperature=202.203 | | Etotal =-13950.551 grad(E)=22.840 E(BOND)=1247.858 E(ANGL)=886.557 | | E(DIHE)=2256.328 E(IMPR)=241.452 E(VDW )=945.650 E(ELEC)=-19566.798 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=28.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.335 E(kin)=33.290 temperature=2.314 | | Etotal =128.778 grad(E)=0.331 E(BOND)=30.245 E(ANGL)=26.836 | | E(DIHE)=7.920 E(IMPR)=9.725 E(VDW )=54.989 E(ELEC)=129.444 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11177.528 E(kin)=2901.998 temperature=201.692 | | Etotal =-14079.527 grad(E)=22.635 E(BOND)=1207.108 E(ANGL)=852.656 | | E(DIHE)=2252.618 E(IMPR)=230.315 E(VDW )=979.230 E(ELEC)=-19640.190 | | E(HARM)=0.000 E(CDIH)=9.453 E(NCS )=0.000 E(NOE )=29.284 | | 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)=-11184.369 E(kin)=2877.327 temperature=199.977 | | Etotal =-14061.696 grad(E)=22.564 E(BOND)=1233.825 E(ANGL)=867.217 | | E(DIHE)=2249.656 E(IMPR)=234.055 E(VDW )=992.116 E(ELEC)=-19673.710 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=26.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.456 E(kin)=18.835 temperature=1.309 | | Etotal =18.946 grad(E)=0.093 E(BOND)=27.178 E(ANGL)=18.775 | | E(DIHE)=6.250 E(IMPR)=9.319 E(VDW )=30.639 E(ELEC)=31.079 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=1.276 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11088.920 E(kin)=2898.679 temperature=201.461 | | Etotal =-13987.599 grad(E)=22.748 E(BOND)=1243.180 E(ANGL)=880.110 | | E(DIHE)=2254.104 E(IMPR)=238.986 E(VDW )=961.139 E(ELEC)=-19602.435 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=27.786 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.618 E(kin)=32.940 temperature=2.289 | | Etotal =117.986 grad(E)=0.304 E(BOND)=29.997 E(ANGL)=26.091 | | E(DIHE)=8.046 E(IMPR)=10.206 E(VDW )=52.996 E(ELEC)=118.459 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=2.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11196.333 E(kin)=2893.163 temperature=201.078 | | Etotal =-14089.496 grad(E)=22.449 E(BOND)=1188.078 E(ANGL)=872.699 | | E(DIHE)=2252.121 E(IMPR)=240.404 E(VDW )=1063.330 E(ELEC)=-19748.522 | | E(HARM)=0.000 E(CDIH)=11.973 E(NCS )=0.000 E(NOE )=30.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11209.655 E(kin)=2879.350 temperature=200.118 | | Etotal =-14089.005 grad(E)=22.487 E(BOND)=1231.064 E(ANGL)=863.492 | | E(DIHE)=2251.298 E(IMPR)=225.430 E(VDW )=1011.179 E(ELEC)=-19709.369 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=28.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.978 E(kin)=17.033 temperature=1.184 | | Etotal =17.286 grad(E)=0.145 E(BOND)=28.848 E(ANGL)=16.102 | | E(DIHE)=3.458 E(IMPR)=10.302 E(VDW )=41.895 E(ELEC)=41.952 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=2.536 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11119.104 E(kin)=2893.847 temperature=201.126 | | Etotal =-14012.951 grad(E)=22.683 E(BOND)=1240.151 E(ANGL)=875.956 | | E(DIHE)=2253.403 E(IMPR)=235.597 E(VDW )=973.649 E(ELEC)=-19629.169 | | E(HARM)=0.000 E(CDIH)=9.437 E(NCS )=0.000 E(NOE )=28.026 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.435 E(kin)=30.925 temperature=2.149 | | Etotal =111.549 grad(E)=0.296 E(BOND)=30.173 E(ANGL)=25.043 | | E(DIHE)=7.281 E(IMPR)=11.794 E(VDW )=54.906 E(ELEC)=114.492 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=2.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.01858 -0.01373 0.02777 ang. mom. [amu A/ps] :-104492.87135 -77043.73557 1587.24660 kin. ener. [Kcal/mol] : 0.37635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-11541.450 E(kin)=2525.057 temperature=175.494 | | Etotal =-14066.507 grad(E)=22.530 E(BOND)=1170.845 E(ANGL)=905.878 | | E(DIHE)=2252.121 E(IMPR)=247.446 E(VDW )=1063.330 E(ELEC)=-19748.522 | | E(HARM)=0.000 E(CDIH)=11.973 E(NCS )=0.000 E(NOE )=30.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11958.820 E(kin)=2554.107 temperature=177.513 | | Etotal =-14512.927 grad(E)=21.319 E(BOND)=1126.257 E(ANGL)=778.096 | | E(DIHE)=2244.135 E(IMPR)=212.522 E(VDW )=1037.771 E(ELEC)=-19945.196 | | E(HARM)=0.000 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=22.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11785.262 E(kin)=2569.742 temperature=178.600 | | Etotal =-14355.003 grad(E)=21.510 E(BOND)=1161.225 E(ANGL)=818.074 | | E(DIHE)=2248.084 E(IMPR)=210.314 E(VDW )=1028.404 E(ELEC)=-19858.719 | | E(HARM)=0.000 E(CDIH)=9.915 E(NCS )=0.000 E(NOE )=27.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.305 E(kin)=22.750 temperature=1.581 | | Etotal =111.096 grad(E)=0.315 E(BOND)=30.185 E(ANGL)=28.093 | | E(DIHE)=3.034 E(IMPR)=8.946 E(VDW )=24.252 E(ELEC)=65.472 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12003.738 E(kin)=2504.092 temperature=174.037 | | Etotal =-14507.830 grad(E)=21.215 E(BOND)=1099.016 E(ANGL)=804.983 | | E(DIHE)=2251.400 E(IMPR)=235.054 E(VDW )=1080.659 E(ELEC)=-20011.614 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=27.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11993.685 E(kin)=2521.834 temperature=175.270 | | Etotal =-14515.519 grad(E)=21.097 E(BOND)=1140.150 E(ANGL)=782.067 | | E(DIHE)=2244.468 E(IMPR)=208.351 E(VDW )=1077.318 E(ELEC)=-20004.685 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=28.052 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.145 E(kin)=15.401 temperature=1.070 | | Etotal =17.309 grad(E)=0.181 E(BOND)=20.051 E(ANGL)=16.357 | | E(DIHE)=5.903 E(IMPR)=7.433 E(VDW )=17.737 E(ELEC)=30.531 | | E(HARM)=0.000 E(CDIH)=2.668 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 100 steps ----------------------------- | E(kin)+E(total)=-11889.474 E(kin)=2545.788 temperature=176.935 | | Etotal =-14435.261 grad(E)=21.303 E(BOND)=1150.687 E(ANGL)=800.071 | | E(DIHE)=2246.276 E(IMPR)=209.332 E(VDW )=1052.861 E(ELEC)=-19931.702 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=27.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.601 E(kin)=30.841 temperature=2.143 | | Etotal =112.970 grad(E)=0.330 E(BOND)=27.706 E(ANGL)=29.198 | | E(DIHE)=5.029 E(IMPR)=8.282 E(VDW )=32.397 E(ELEC)=89.083 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=2.432 | | 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 647676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12098.183 E(kin)=2527.518 temperature=175.665 | | Etotal =-14625.701 grad(E)=20.768 E(BOND)=1102.602 E(ANGL)=774.060 | | E(DIHE)=2254.755 E(IMPR)=205.937 E(VDW )=1071.008 E(ELEC)=-20060.572 | | E(HARM)=0.000 E(CDIH)=6.303 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12062.147 E(kin)=2529.924 temperature=175.833 | | Etotal =-14592.071 grad(E)=20.942 E(BOND)=1131.107 E(ANGL)=778.699 | | E(DIHE)=2247.021 E(IMPR)=215.150 E(VDW )=1068.697 E(ELEC)=-20067.883 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=26.447 | | 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)=33.233 E(kin)=17.123 temperature=1.190 | | Etotal =32.128 grad(E)=0.159 E(BOND)=22.215 E(ANGL)=11.722 | | E(DIHE)=6.585 E(IMPR)=7.626 E(VDW )=5.891 E(ELEC)=26.450 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=3.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11947.032 E(kin)=2540.500 temperature=176.568 | | Etotal =-14487.531 grad(E)=21.183 E(BOND)=1144.160 E(ANGL)=792.947 | | E(DIHE)=2246.524 E(IMPR)=211.272 E(VDW )=1058.140 E(ELEC)=-19977.095 | | E(HARM)=0.000 E(CDIH)=9.122 E(NCS )=0.000 E(NOE )=27.400 | | 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)=139.405 E(kin)=28.067 temperature=1.951 | | Etotal =119.652 grad(E)=0.331 E(BOND)=27.595 E(ANGL)=26.751 | | E(DIHE)=5.607 E(IMPR)=8.523 E(VDW )=27.695 E(ELEC)=98.209 | | E(HARM)=0.000 E(CDIH)=2.097 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 | ------------------------------------------------------------------------------- NBONDS: found 649126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12031.218 E(kin)=2524.084 temperature=175.427 | | Etotal =-14555.302 grad(E)=21.205 E(BOND)=1124.611 E(ANGL)=798.749 | | E(DIHE)=2242.226 E(IMPR)=228.589 E(VDW )=1025.474 E(ELEC)=-20014.650 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=31.081 | | 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)=-12067.437 E(kin)=2510.013 temperature=174.449 | | Etotal =-14577.451 grad(E)=20.932 E(BOND)=1133.783 E(ANGL)=778.683 | | E(DIHE)=2246.078 E(IMPR)=214.425 E(VDW )=1051.404 E(ELEC)=-20036.068 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=25.502 | | 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)=21.303 E(kin)=13.898 temperature=0.966 | | Etotal =24.318 grad(E)=0.137 E(BOND)=15.961 E(ANGL)=11.289 | | E(DIHE)=5.299 E(IMPR)=9.278 E(VDW )=12.445 E(ELEC)=25.140 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=3.282 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11977.133 E(kin)=2532.878 temperature=176.038 | | Etotal =-14510.011 grad(E)=21.120 E(BOND)=1141.566 E(ANGL)=789.381 | | E(DIHE)=2246.413 E(IMPR)=212.060 E(VDW )=1056.456 E(ELEC)=-19991.839 | | E(HARM)=0.000 E(CDIH)=9.027 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.936 E(kin)=28.520 temperature=1.982 | | Etotal =111.361 grad(E)=0.315 E(BOND)=25.593 E(ANGL)=24.632 | | E(DIHE)=5.535 E(IMPR)=8.824 E(VDW )=24.949 E(ELEC)=89.687 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=3.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.00830 -0.01083 0.00594 ang. mom. [amu A/ps] : 91222.17726 2725.40592 8626.34454 kin. ener. [Kcal/mol] : 0.06389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-12341.502 E(kin)=2184.477 temperature=151.824 | | Etotal =-14525.980 grad(E)=21.354 E(BOND)=1115.723 E(ANGL)=829.843 | | E(DIHE)=2242.226 E(IMPR)=235.705 E(VDW )=1025.474 E(ELEC)=-20014.650 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=31.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12753.723 E(kin)=2187.487 temperature=152.033 | | Etotal =-14941.210 grad(E)=20.066 E(BOND)=1076.204 E(ANGL)=707.341 | | E(DIHE)=2253.817 E(IMPR)=198.774 E(VDW )=1075.709 E(ELEC)=-20289.677 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=27.433 | | 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)=-12608.258 E(kin)=2208.552 temperature=153.497 | | Etotal =-14816.810 grad(E)=20.422 E(BOND)=1091.362 E(ANGL)=734.243 | | E(DIHE)=2246.172 E(IMPR)=209.046 E(VDW )=1031.422 E(ELEC)=-20165.934 | | E(HARM)=0.000 E(CDIH)=8.986 E(NCS )=0.000 E(NOE )=27.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.141 E(kin)=31.483 temperature=2.188 | | Etotal =104.890 grad(E)=0.331 E(BOND)=28.767 E(ANGL)=26.810 | | E(DIHE)=3.858 E(IMPR)=10.093 E(VDW )=18.116 E(ELEC)=81.958 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=2.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12862.117 E(kin)=2165.423 temperature=150.499 | | Etotal =-15027.540 grad(E)=19.980 E(BOND)=1070.889 E(ANGL)=701.545 | | E(DIHE)=2252.036 E(IMPR)=187.929 E(VDW )=1190.240 E(ELEC)=-20464.189 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=27.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12811.814 E(kin)=2170.938 temperature=150.883 | | Etotal =-14982.752 grad(E)=19.998 E(BOND)=1075.906 E(ANGL)=710.047 | | E(DIHE)=2249.806 E(IMPR)=196.831 E(VDW )=1136.078 E(ELEC)=-20389.854 | | E(HARM)=0.000 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=29.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.777 E(kin)=13.494 temperature=0.938 | | Etotal =29.738 grad(E)=0.152 E(BOND)=19.103 E(ANGL)=10.123 | | E(DIHE)=3.128 E(IMPR)=6.668 E(VDW )=32.822 E(ELEC)=57.895 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12710.036 E(kin)=2189.745 temperature=152.190 | | Etotal =-14899.781 grad(E)=20.210 E(BOND)=1083.634 E(ANGL)=722.145 | | E(DIHE)=2247.989 E(IMPR)=202.939 E(VDW )=1083.750 E(ELEC)=-20277.894 | | E(HARM)=0.000 E(CDIH)=8.927 E(NCS )=0.000 E(NOE )=28.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.676 E(kin)=30.665 temperature=2.131 | | Etotal =113.258 grad(E)=0.334 E(BOND)=25.611 E(ANGL)=23.601 | | E(DIHE)=3.954 E(IMPR)=10.511 E(VDW )=58.660 E(ELEC)=132.550 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=3.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12875.466 E(kin)=2179.851 temperature=151.502 | | Etotal =-15055.317 grad(E)=19.752 E(BOND)=1043.237 E(ANGL)=696.079 | | E(DIHE)=2248.084 E(IMPR)=191.640 E(VDW )=1222.275 E(ELEC)=-20486.004 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=22.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12875.000 E(kin)=2160.193 temperature=150.136 | | Etotal =-15035.193 grad(E)=19.826 E(BOND)=1075.093 E(ANGL)=697.383 | | E(DIHE)=2240.669 E(IMPR)=194.082 E(VDW )=1221.078 E(ELEC)=-20497.394 | | E(HARM)=0.000 E(CDIH)=7.789 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)=9.776 E(kin)=18.273 temperature=1.270 | | Etotal =18.926 grad(E)=0.166 E(BOND)=21.272 E(ANGL)=10.921 | | E(DIHE)=4.302 E(IMPR)=6.841 E(VDW )=15.837 E(ELEC)=26.086 | | E(HARM)=0.000 E(CDIH)=1.829 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)=-12765.024 E(kin)=2179.894 temperature=151.505 | | Etotal =-14944.918 grad(E)=20.082 E(BOND)=1080.787 E(ANGL)=713.891 | | E(DIHE)=2245.549 E(IMPR)=199.986 E(VDW )=1129.526 E(ELEC)=-20351.061 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=27.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.805 E(kin)=30.533 temperature=2.122 | | Etotal =112.897 grad(E)=0.341 E(BOND)=24.583 E(ANGL)=23.396 | | E(DIHE)=5.339 E(IMPR)=10.328 E(VDW )=81.046 E(ELEC)=150.488 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12897.113 E(kin)=2164.717 temperature=150.450 | | Etotal =-15061.830 grad(E)=19.795 E(BOND)=1037.444 E(ANGL)=708.878 | | E(DIHE)=2249.905 E(IMPR)=204.148 E(VDW )=1129.920 E(ELEC)=-20436.684 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=31.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12894.495 E(kin)=2160.599 temperature=150.164 | | Etotal =-15055.094 grad(E)=19.775 E(BOND)=1072.384 E(ANGL)=695.558 | | E(DIHE)=2254.692 E(IMPR)=195.439 E(VDW )=1178.684 E(ELEC)=-20486.912 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=25.299 | | 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)=7.490 E(kin)=15.228 temperature=1.058 | | Etotal =15.117 grad(E)=0.170 E(BOND)=21.159 E(ANGL)=10.746 | | E(DIHE)=3.728 E(IMPR)=6.302 E(VDW )=29.065 E(ELEC)=31.246 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=1.828 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12797.392 E(kin)=2175.070 temperature=151.170 | | Etotal =-14972.462 grad(E)=20.006 E(BOND)=1078.686 E(ANGL)=709.308 | | E(DIHE)=2247.835 E(IMPR)=198.850 E(VDW )=1141.816 E(ELEC)=-20385.023 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=27.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.125 E(kin)=28.757 temperature=1.999 | | Etotal =109.052 grad(E)=0.335 E(BOND)=24.050 E(ANGL)=22.414 | | E(DIHE)=6.366 E(IMPR)=9.686 E(VDW )=74.771 E(ELEC)=143.838 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=3.040 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.02526 -0.00859 0.01915 ang. mom. [amu A/ps] : -68383.30499 -38489.20062 30772.54748 kin. ener. [Kcal/mol] : 0.31106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-13210.850 E(kin)=1817.027 temperature=126.285 | | Etotal =-15027.877 grad(E)=20.004 E(BOND)=1037.444 E(ANGL)=738.048 | | E(DIHE)=2249.905 E(IMPR)=208.930 E(VDW )=1129.920 E(ELEC)=-20436.684 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=31.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13590.329 E(kin)=1818.164 temperature=126.364 | | Etotal =-15408.492 grad(E)=18.327 E(BOND)=992.721 E(ANGL)=630.959 | | E(DIHE)=2237.377 E(IMPR)=179.757 E(VDW )=1221.600 E(ELEC)=-20700.933 | | E(HARM)=0.000 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=23.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13454.877 E(kin)=1844.269 temperature=128.179 | | Etotal =-15299.146 grad(E)=18.737 E(BOND)=1017.151 E(ANGL)=643.424 | | E(DIHE)=2245.618 E(IMPR)=186.272 E(VDW )=1160.498 E(ELEC)=-20588.236 | | E(HARM)=0.000 E(CDIH)=9.123 E(NCS )=0.000 E(NOE )=27.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.242 E(kin)=28.171 temperature=1.958 | | Etotal =91.515 grad(E)=0.322 E(BOND)=18.080 E(ANGL)=23.506 | | E(DIHE)=5.188 E(IMPR)=6.874 E(VDW )=29.581 E(ELEC)=74.911 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=2.307 | | 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 654690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13627.371 E(kin)=1789.834 temperature=124.396 | | Etotal =-15417.206 grad(E)=18.145 E(BOND)=1001.810 E(ANGL)=614.318 | | E(DIHE)=2242.900 E(IMPR)=189.242 E(VDW )=1301.356 E(ELEC)=-20797.374 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=25.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13635.673 E(kin)=1802.150 temperature=125.251 | | Etotal =-15437.823 grad(E)=18.314 E(BOND)=1006.362 E(ANGL)=614.557 | | E(DIHE)=2237.981 E(IMPR)=179.875 E(VDW )=1278.292 E(ELEC)=-20788.430 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=25.602 | | 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)=20.546 E(kin)=20.642 temperature=1.435 | | Etotal =24.601 grad(E)=0.274 E(BOND)=20.232 E(ANGL)=12.435 | | E(DIHE)=3.502 E(IMPR)=7.207 E(VDW )=25.385 E(ELEC)=31.661 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13545.275 E(kin)=1823.210 temperature=126.715 | | Etotal =-15368.484 grad(E)=18.526 E(BOND)=1011.756 E(ANGL)=628.991 | | E(DIHE)=2241.799 E(IMPR)=183.073 E(VDW )=1219.395 E(ELEC)=-20688.333 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=26.303 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.634 E(kin)=32.455 temperature=2.256 | | Etotal =96.426 grad(E)=0.366 E(BOND)=19.930 E(ANGL)=23.705 | | E(DIHE)=5.845 E(IMPR)=7.735 E(VDW )=65.027 E(ELEC)=115.440 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13675.358 E(kin)=1793.659 temperature=124.661 | | Etotal =-15469.016 grad(E)=18.248 E(BOND)=998.566 E(ANGL)=606.025 | | E(DIHE)=2238.358 E(IMPR)=177.647 E(VDW )=1205.383 E(ELEC)=-20730.003 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=27.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13650.380 E(kin)=1804.998 temperature=125.449 | | Etotal =-15455.378 grad(E)=18.259 E(BOND)=996.418 E(ANGL)=613.714 | | E(DIHE)=2238.109 E(IMPR)=179.917 E(VDW )=1238.829 E(ELEC)=-20757.653 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=28.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.192 E(kin)=11.190 temperature=0.778 | | Etotal =21.923 grad(E)=0.146 E(BOND)=15.074 E(ANGL)=12.958 | | E(DIHE)=2.953 E(IMPR)=5.219 E(VDW )=29.371 E(ELEC)=22.661 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=3.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13580.310 E(kin)=1817.139 temperature=126.293 | | Etotal =-15397.449 grad(E)=18.437 E(BOND)=1006.644 E(ANGL)=623.898 | | E(DIHE)=2240.569 E(IMPR)=182.021 E(VDW )=1225.873 E(ELEC)=-20711.440 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=26.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.598 E(kin)=28.595 temperature=1.987 | | Etotal =89.648 grad(E)=0.335 E(BOND)=19.820 E(ANGL)=21.965 | | E(DIHE)=5.358 E(IMPR)=7.154 E(VDW )=56.484 E(ELEC)=100.615 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13664.452 E(kin)=1797.671 temperature=124.940 | | Etotal =-15462.123 grad(E)=18.307 E(BOND)=983.759 E(ANGL)=641.163 | | E(DIHE)=2242.389 E(IMPR)=183.443 E(VDW )=1198.291 E(ELEC)=-20746.970 | | E(HARM)=0.000 E(CDIH)=9.493 E(NCS )=0.000 E(NOE )=26.308 | | 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)=-13659.318 E(kin)=1797.394 temperature=124.921 | | Etotal =-15456.712 grad(E)=18.218 E(BOND)=994.978 E(ANGL)=619.714 | | E(DIHE)=2239.469 E(IMPR)=184.480 E(VDW )=1217.561 E(ELEC)=-20749.658 | | E(HARM)=0.000 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=27.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.309 E(kin)=13.033 temperature=0.906 | | Etotal =16.051 grad(E)=0.115 E(BOND)=21.139 E(ANGL)=12.517 | | E(DIHE)=3.709 E(IMPR)=7.782 E(VDW )=14.925 E(ELEC)=16.357 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13600.062 E(kin)=1812.203 temperature=125.950 | | Etotal =-15412.265 grad(E)=18.382 E(BOND)=1003.727 E(ANGL)=622.852 | | E(DIHE)=2240.294 E(IMPR)=182.636 E(VDW )=1223.795 E(ELEC)=-20720.994 | | E(HARM)=0.000 E(CDIH)=8.487 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 200 steps ----------------------- | E(kin)+E(total)=102.707 E(kin)=26.996 temperature=1.876 | | Etotal =82.162 grad(E)=0.311 E(BOND)=20.781 E(ANGL)=20.107 | | E(DIHE)=5.020 E(IMPR)=7.393 E(VDW )=49.614 E(ELEC)=89.069 | | E(HARM)=0.000 E(CDIH)=2.031 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.01374 0.01333 -0.01194 ang. mom. [amu A/ps] : -17709.62991 -4492.74260 60422.09668 kin. ener. [Kcal/mol] : 0.14684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-13982.772 E(kin)=1454.480 temperature=101.088 | | Etotal =-15437.252 grad(E)=18.451 E(BOND)=983.759 E(ANGL)=666.034 | | E(DIHE)=2242.389 E(IMPR)=183.443 E(VDW )=1198.291 E(ELEC)=-20746.970 | | E(HARM)=0.000 E(CDIH)=9.493 E(NCS )=0.000 E(NOE )=26.308 | | 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 654792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14393.727 E(kin)=1460.064 temperature=101.476 | | Etotal =-15853.792 grad(E)=16.489 E(BOND)=909.697 E(ANGL)=548.377 | | E(DIHE)=2236.099 E(IMPR)=158.598 E(VDW )=1277.983 E(ELEC)=-21016.702 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=25.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14235.472 E(kin)=1488.469 temperature=103.450 | | Etotal =-15723.941 grad(E)=17.001 E(BOND)=927.975 E(ANGL)=566.367 | | E(DIHE)=2241.234 E(IMPR)=169.005 E(VDW )=1213.099 E(ELEC)=-20878.212 | | E(HARM)=0.000 E(CDIH)=10.107 E(NCS )=0.000 E(NOE )=26.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.244 E(kin)=23.122 temperature=1.607 | | Etotal =101.515 grad(E)=0.360 E(BOND)=16.401 E(ANGL)=30.751 | | E(DIHE)=3.283 E(IMPR)=6.759 E(VDW )=36.530 E(ELEC)=90.095 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=1.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14445.499 E(kin)=1442.610 temperature=100.263 | | Etotal =-15888.109 grad(E)=16.401 E(BOND)=923.745 E(ANGL)=523.595 | | E(DIHE)=2236.551 E(IMPR)=172.413 E(VDW )=1325.216 E(ELEC)=-21105.415 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=27.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14429.157 E(kin)=1444.672 temperature=100.406 | | Etotal =-15873.829 grad(E)=16.451 E(BOND)=913.586 E(ANGL)=536.952 | | E(DIHE)=2237.955 E(IMPR)=161.626 E(VDW )=1313.408 E(ELEC)=-21071.468 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.044 E(kin)=10.454 temperature=0.727 | | Etotal =15.156 grad(E)=0.145 E(BOND)=10.399 E(ANGL)=10.242 | | E(DIHE)=2.332 E(IMPR)=6.792 E(VDW )=10.756 E(ELEC)=24.345 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14332.314 E(kin)=1466.571 temperature=101.928 | | Etotal =-15798.885 grad(E)=16.726 E(BOND)=920.781 E(ANGL)=551.659 | | E(DIHE)=2239.594 E(IMPR)=165.315 E(VDW )=1263.254 E(ELEC)=-20974.840 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=26.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.776 E(kin)=28.311 temperature=1.968 | | Etotal =104.327 grad(E)=0.389 E(BOND)=15.502 E(ANGL)=27.232 | | E(DIHE)=3.286 E(IMPR)=7.715 E(VDW )=56.926 E(ELEC)=117.012 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=2.229 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14454.312 E(kin)=1437.437 temperature=99.903 | | Etotal =-15891.749 grad(E)=16.369 E(BOND)=929.069 E(ANGL)=534.187 | | E(DIHE)=2238.957 E(IMPR)=161.907 E(VDW )=1251.679 E(ELEC)=-21036.473 | | E(HARM)=0.000 E(CDIH)=9.442 E(NCS )=0.000 E(NOE )=19.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14449.116 E(kin)=1439.923 temperature=100.076 | | Etotal =-15889.040 grad(E)=16.355 E(BOND)=914.020 E(ANGL)=540.168 | | E(DIHE)=2237.215 E(IMPR)=158.790 E(VDW )=1289.496 E(ELEC)=-21060.569 | | E(HARM)=0.000 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=24.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.337 E(kin)=9.735 temperature=0.677 | | Etotal =11.608 grad(E)=0.116 E(BOND)=8.877 E(ANGL)=8.643 | | E(DIHE)=2.609 E(IMPR)=6.558 E(VDW )=24.020 E(ELEC)=31.706 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=3.707 | | 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)=-14371.248 E(kin)=1457.688 temperature=101.311 | | Etotal =-15828.937 grad(E)=16.602 E(BOND)=918.527 E(ANGL)=547.829 | | E(DIHE)=2238.801 E(IMPR)=163.140 E(VDW )=1272.001 E(ELEC)=-21003.416 | | E(HARM)=0.000 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=25.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.488 E(kin)=26.902 temperature=1.870 | | Etotal =95.432 grad(E)=0.369 E(BOND)=14.023 E(ANGL)=23.423 | | E(DIHE)=3.275 E(IMPR)=7.967 E(VDW )=50.057 E(ELEC)=105.339 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=2.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14415.891 E(kin)=1447.845 temperature=100.627 | | Etotal =-15863.736 grad(E)=16.619 E(BOND)=923.413 E(ANGL)=558.276 | | E(DIHE)=2243.426 E(IMPR)=165.008 E(VDW )=1235.320 E(ELEC)=-21026.757 | | E(HARM)=0.000 E(CDIH)=7.834 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)=-14431.317 E(kin)=1434.683 temperature=99.712 | | Etotal =-15866.000 grad(E)=16.404 E(BOND)=910.964 E(ANGL)=543.909 | | E(DIHE)=2243.642 E(IMPR)=162.965 E(VDW )=1229.438 E(ELEC)=-20990.559 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=25.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.666 E(kin)=12.599 temperature=0.876 | | Etotal =14.918 grad(E)=0.095 E(BOND)=9.463 E(ANGL)=10.678 | | E(DIHE)=2.292 E(IMPR)=4.463 E(VDW )=16.273 E(ELEC)=20.218 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=1.884 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14386.266 E(kin)=1451.937 temperature=100.911 | | Etotal =-15838.203 grad(E)=16.553 E(BOND)=916.636 E(ANGL)=546.849 | | E(DIHE)=2240.011 E(IMPR)=163.097 E(VDW )=1261.360 E(ELEC)=-21000.202 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=25.690 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.887 E(kin)=26.109 temperature=1.815 | | Etotal =84.520 grad(E)=0.334 E(BOND)=13.439 E(ANGL)=21.044 | | E(DIHE)=3.708 E(IMPR)=7.252 E(VDW )=47.803 E(ELEC)=91.953 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=2.721 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.01542 0.00832 0.01548 ang. mom. [amu A/ps] : -68615.19285 -59735.73244 42578.40870 kin. ener. [Kcal/mol] : 0.15765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-14789.723 E(kin)=1074.013 temperature=74.645 | | Etotal =-15863.736 grad(E)=16.619 E(BOND)=923.413 E(ANGL)=558.276 | | E(DIHE)=2243.426 E(IMPR)=165.008 E(VDW )=1235.320 E(ELEC)=-21026.757 | | E(HARM)=0.000 E(CDIH)=7.834 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 | ------------------------------------------------------------------------------- NBONDS: found 657491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15181.735 E(kin)=1103.634 temperature=76.704 | | Etotal =-16285.369 grad(E)=14.232 E(BOND)=839.594 E(ANGL)=478.661 | | E(DIHE)=2238.420 E(IMPR)=141.668 E(VDW )=1285.754 E(ELEC)=-21298.464 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=21.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15032.395 E(kin)=1126.955 temperature=78.325 | | Etotal =-16159.351 grad(E)=14.776 E(BOND)=840.633 E(ANGL)=487.191 | | E(DIHE)=2242.639 E(IMPR)=149.279 E(VDW )=1224.831 E(ELEC)=-21136.671 | | E(HARM)=0.000 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.617 E(kin)=25.702 temperature=1.786 | | Etotal =101.548 grad(E)=0.500 E(BOND)=18.323 E(ANGL)=20.894 | | E(DIHE)=2.064 E(IMPR)=8.463 E(VDW )=32.413 E(ELEC)=87.659 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.139 | | 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 658107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15243.249 E(kin)=1091.171 temperature=75.838 | | Etotal =-16334.420 grad(E)=13.979 E(BOND)=842.943 E(ANGL)=450.043 | | E(DIHE)=2240.894 E(IMPR)=145.748 E(VDW )=1409.045 E(ELEC)=-21455.641 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=25.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15222.688 E(kin)=1086.153 temperature=75.489 | | Etotal =-16308.841 grad(E)=14.196 E(BOND)=828.188 E(ANGL)=458.725 | | E(DIHE)=2236.407 E(IMPR)=139.779 E(VDW )=1351.515 E(ELEC)=-21355.698 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=24.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.843 E(kin)=9.372 temperature=0.651 | | Etotal =14.000 grad(E)=0.202 E(BOND)=13.160 E(ANGL)=13.011 | | E(DIHE)=3.101 E(IMPR)=3.700 E(VDW )=38.060 E(ELEC)=53.813 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=2.558 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15127.542 E(kin)=1106.554 temperature=76.907 | | Etotal =-16234.096 grad(E)=14.486 E(BOND)=834.411 E(ANGL)=472.958 | | E(DIHE)=2239.523 E(IMPR)=144.529 E(VDW )=1288.173 E(ELEC)=-21246.185 | | E(HARM)=0.000 E(CDIH)=7.432 E(NCS )=0.000 E(NOE )=25.063 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.739 E(kin)=28.115 temperature=1.954 | | Etotal =104.119 grad(E)=0.479 E(BOND)=17.123 E(ANGL)=22.483 | | E(DIHE)=4.080 E(IMPR)=8.075 E(VDW )=72.539 E(ELEC)=131.465 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15257.777 E(kin)=1083.437 temperature=75.300 | | Etotal =-16341.214 grad(E)=13.901 E(BOND)=837.747 E(ANGL)=448.061 | | E(DIHE)=2236.614 E(IMPR)=137.092 E(VDW )=1424.168 E(ELEC)=-21454.159 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=22.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15250.031 E(kin)=1080.668 temperature=75.108 | | Etotal =-16330.699 grad(E)=14.109 E(BOND)=829.185 E(ANGL)=451.682 | | E(DIHE)=2237.012 E(IMPR)=141.436 E(VDW )=1419.772 E(ELEC)=-21441.102 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=24.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.933 E(kin)=8.032 temperature=0.558 | | Etotal =9.412 grad(E)=0.176 E(BOND)=12.880 E(ANGL)=9.622 | | E(DIHE)=3.237 E(IMPR)=3.312 E(VDW )=11.602 E(ELEC)=25.809 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=1.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15168.371 E(kin)=1097.926 temperature=76.307 | | Etotal =-16266.297 grad(E)=14.360 E(BOND)=832.669 E(ANGL)=465.866 | | E(DIHE)=2238.686 E(IMPR)=143.498 E(VDW )=1332.039 E(ELEC)=-21311.157 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=24.936 | | 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)=119.249 E(kin)=26.408 temperature=1.835 | | Etotal =96.595 grad(E)=0.442 E(BOND)=16.026 E(ANGL)=21.644 | | E(DIHE)=3.999 E(IMPR)=7.018 E(VDW )=86.031 E(ELEC)=142.081 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=2.083 | | 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 659845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15208.787 E(kin)=1082.704 temperature=75.249 | | Etotal =-16291.491 grad(E)=14.253 E(BOND)=822.492 E(ANGL)=474.955 | | E(DIHE)=2233.024 E(IMPR)=135.796 E(VDW )=1310.351 E(ELEC)=-21299.128 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=23.202 | | 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)=-15234.070 E(kin)=1073.319 temperature=74.597 | | Etotal =-16307.389 grad(E)=14.161 E(BOND)=831.262 E(ANGL)=464.862 | | E(DIHE)=2234.259 E(IMPR)=139.581 E(VDW )=1367.422 E(ELEC)=-21377.574 | | E(HARM)=0.000 E(CDIH)=7.289 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.875 E(kin)=8.241 temperature=0.573 | | Etotal =19.394 grad(E)=0.131 E(BOND)=12.879 E(ANGL)=12.730 | | E(DIHE)=1.603 E(IMPR)=4.431 E(VDW )=31.426 E(ELEC)=40.869 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=1.230 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15184.796 E(kin)=1091.774 temperature=75.880 | | Etotal =-16276.570 grad(E)=14.311 E(BOND)=832.317 E(ANGL)=465.615 | | E(DIHE)=2237.579 E(IMPR)=142.519 E(VDW )=1340.885 E(ELEC)=-21327.761 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=25.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.492 E(kin)=25.564 temperature=1.777 | | Etotal =86.073 grad(E)=0.397 E(BOND)=15.312 E(ANGL)=19.800 | | E(DIHE)=4.039 E(IMPR)=6.688 E(VDW )=77.670 E(ELEC)=128.003 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=1.922 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : -0.00677 -0.00525 -0.00670 ang. mom. [amu A/ps] :-105080.87218 -49117.51329 -12473.79083 kin. ener. [Kcal/mol] : 0.03412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-15592.445 E(kin)=699.046 temperature=48.584 | | Etotal =-16291.491 grad(E)=14.253 E(BOND)=822.492 E(ANGL)=474.955 | | E(DIHE)=2233.024 E(IMPR)=135.796 E(VDW )=1310.351 E(ELEC)=-21299.128 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=23.202 | | 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 660598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15960.161 E(kin)=731.342 temperature=50.829 | | Etotal =-16691.503 grad(E)=11.541 E(BOND)=747.987 E(ANGL)=381.259 | | E(DIHE)=2233.987 E(IMPR)=120.311 E(VDW )=1379.900 E(ELEC)=-21585.504 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=23.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15821.669 E(kin)=764.332 temperature=53.122 | | Etotal =-16586.001 grad(E)=12.125 E(BOND)=755.370 E(ANGL)=405.651 | | E(DIHE)=2233.085 E(IMPR)=124.468 E(VDW )=1327.366 E(ELEC)=-21461.810 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=23.299 | | 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)=113.925 E(kin)=25.789 temperature=1.792 | | Etotal =95.703 grad(E)=0.545 E(BOND)=19.940 E(ANGL)=20.765 | | E(DIHE)=1.729 E(IMPR)=3.155 E(VDW )=20.774 E(ELEC)=80.560 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=0.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16017.938 E(kin)=722.295 temperature=50.200 | | Etotal =-16740.233 grad(E)=11.373 E(BOND)=758.861 E(ANGL)=375.514 | | E(DIHE)=2230.532 E(IMPR)=120.028 E(VDW )=1450.460 E(ELEC)=-21702.786 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=21.763 | | 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)=-15990.571 E(kin)=726.226 temperature=50.474 | | Etotal =-16716.797 grad(E)=11.473 E(BOND)=738.042 E(ANGL)=375.677 | | E(DIHE)=2232.702 E(IMPR)=123.814 E(VDW )=1426.567 E(ELEC)=-21643.303 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=23.525 | | 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)=16.925 E(kin)=8.171 temperature=0.568 | | Etotal =18.277 grad(E)=0.179 E(BOND)=10.698 E(ANGL)=8.708 | | E(DIHE)=2.622 E(IMPR)=3.247 E(VDW )=17.167 E(ELEC)=31.989 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=0.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15906.120 E(kin)=745.279 temperature=51.798 | | Etotal =-16651.399 grad(E)=11.799 E(BOND)=746.706 E(ANGL)=390.664 | | E(DIHE)=2232.894 E(IMPR)=124.141 E(VDW )=1376.966 E(ELEC)=-21552.557 | | E(HARM)=0.000 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=23.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.323 E(kin)=26.999 temperature=1.876 | | Etotal =94.992 grad(E)=0.520 E(BOND)=18.196 E(ANGL)=21.866 | | E(DIHE)=2.229 E(IMPR)=3.218 E(VDW )=53.135 E(ELEC)=109.506 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=0.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16014.664 E(kin)=721.878 temperature=50.171 | | Etotal =-16736.542 grad(E)=11.298 E(BOND)=749.056 E(ANGL)=376.622 | | E(DIHE)=2238.834 E(IMPR)=125.720 E(VDW )=1390.807 E(ELEC)=-21645.570 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=22.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16017.907 E(kin)=718.971 temperature=49.969 | | Etotal =-16736.878 grad(E)=11.352 E(BOND)=733.784 E(ANGL)=375.990 | | E(DIHE)=2231.037 E(IMPR)=120.662 E(VDW )=1413.447 E(ELEC)=-21641.467 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=23.016 | | 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)=2.259 E(kin)=5.444 temperature=0.378 | | Etotal =5.634 grad(E)=0.087 E(BOND)=10.342 E(ANGL)=7.335 | | E(DIHE)=3.733 E(IMPR)=3.120 E(VDW )=14.726 E(ELEC)=20.452 | | E(HARM)=0.000 E(CDIH)=0.807 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)=-15943.382 E(kin)=736.510 temperature=51.188 | | Etotal =-16679.892 grad(E)=11.650 E(BOND)=742.399 E(ANGL)=385.773 | | E(DIHE)=2232.275 E(IMPR)=122.981 E(VDW )=1389.127 E(ELEC)=-21582.193 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=23.280 | | 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 150 steps ----------------------- | E(kin)+E(total)=109.340 E(kin)=25.488 temperature=1.771 | | Etotal =87.464 grad(E)=0.477 E(BOND)=17.131 E(ANGL)=19.609 | | E(DIHE)=2.954 E(IMPR)=3.583 E(VDW )=47.437 E(ELEC)=99.451 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=0.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15984.998 E(kin)=703.891 temperature=48.921 | | Etotal =-16688.889 grad(E)=11.711 E(BOND)=752.455 E(ANGL)=393.800 | | E(DIHE)=2237.294 E(IMPR)=120.078 E(VDW )=1348.484 E(ELEC)=-21571.383 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=25.662 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15999.891 E(kin)=715.642 temperature=49.738 | | Etotal =-16715.533 grad(E)=11.416 E(BOND)=731.511 E(ANGL)=382.724 | | E(DIHE)=2237.803 E(IMPR)=120.779 E(VDW )=1366.043 E(ELEC)=-21585.278 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=24.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.973 E(kin)=5.069 temperature=0.352 | | Etotal =10.374 grad(E)=0.122 E(BOND)=12.376 E(ANGL)=5.654 | | E(DIHE)=1.846 E(IMPR)=3.489 E(VDW )=11.254 E(ELEC)=19.389 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=0.837 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15957.509 E(kin)=731.293 temperature=50.826 | | Etotal =-16688.802 grad(E)=11.591 E(BOND)=739.677 E(ANGL)=385.011 | | E(DIHE)=2233.657 E(IMPR)=122.431 E(VDW )=1383.356 E(ELEC)=-21582.964 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=23.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.904 E(kin)=23.986 temperature=1.667 | | Etotal =77.476 grad(E)=0.430 E(BOND)=16.752 E(ANGL)=17.266 | | E(DIHE)=3.623 E(IMPR)=3.685 E(VDW )=42.653 E(ELEC)=86.681 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=1.140 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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 4827 SELRPN: 849 atoms have been selected out of 4827 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 4827 SELRPN: 849 atoms have been selected out of 4827 SELRPN: 849 atoms have been selected out of 4827 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 SELRPN: 4827 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 SELRPN: 5 atoms have been selected out of 4827 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 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 SELRPN: 7 atoms have been selected out of 4827 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 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 SELRPN: 6 atoms have been selected out of 4827 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 95 atoms have been selected out of 4827 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 SELRPN: 102 atoms have been selected out of 4827 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4827 atoms have been selected out of 4827 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= 14481 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/ps] : 0.01107 0.01792 -0.00090 ang. mom. [amu A/ps] : -34365.75191 13276.25682 47283.45898 kin. ener. [Kcal/mol] : 0.12817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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)=-16323.398 E(kin)=365.492 temperature=25.402 | | Etotal =-16688.889 grad(E)=11.711 E(BOND)=752.455 E(ANGL)=393.800 | | E(DIHE)=2237.294 E(IMPR)=120.078 E(VDW )=1348.484 E(ELEC)=-21571.383 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=25.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16728.766 E(kin)=374.901 temperature=26.056 | | Etotal =-17103.666 grad(E)=8.156 E(BOND)=653.610 E(ANGL)=301.677 | | E(DIHE)=2230.389 E(IMPR)=103.440 E(VDW )=1413.382 E(ELEC)=-21831.917 | | E(HARM)=0.000 E(CDIH)=4.577 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16582.917 E(kin)=408.956 temperature=28.423 | | Etotal =-16991.873 grad(E)=8.853 E(BOND)=660.066 E(ANGL)=317.953 | | E(DIHE)=2232.808 E(IMPR)=105.637 E(VDW )=1354.749 E(ELEC)=-21692.173 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=23.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.904 E(kin)=27.544 temperature=1.914 | | Etotal =98.961 grad(E)=0.743 E(BOND)=20.569 E(ANGL)=18.559 | | E(DIHE)=2.369 E(IMPR)=5.077 E(VDW )=24.713 E(ELEC)=79.954 | | E(HARM)=0.000 E(CDIH)=0.440 E(NCS )=0.000 E(NOE )=1.384 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16779.799 E(kin)=362.718 temperature=25.209 | | Etotal =-17142.517 grad(E)=7.771 E(BOND)=667.943 E(ANGL)=290.242 | | E(DIHE)=2226.348 E(IMPR)=104.476 E(VDW )=1522.576 E(ELEC)=-21982.627 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=23.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16760.940 E(kin)=365.518 temperature=25.404 | | Etotal =-17126.458 grad(E)=7.942 E(BOND)=647.555 E(ANGL)=298.010 | | E(DIHE)=2226.547 E(IMPR)=102.228 E(VDW )=1475.867 E(ELEC)=-21904.941 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=22.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.164 E(kin)=6.943 temperature=0.483 | | Etotal =13.619 grad(E)=0.239 E(BOND)=12.728 E(ANGL)=5.815 | | E(DIHE)=2.074 E(IMPR)=1.244 E(VDW )=29.753 E(ELEC)=41.547 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=1.236 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16671.928 E(kin)=387.237 temperature=26.913 | | Etotal =-17059.165 grad(E)=8.398 E(BOND)=653.811 E(ANGL)=307.982 | | E(DIHE)=2229.678 E(IMPR)=103.933 E(VDW )=1415.308 E(ELEC)=-21798.557 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=23.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.313 E(kin)=29.583 temperature=2.056 | | Etotal =97.559 grad(E)=0.715 E(BOND)=18.212 E(ANGL)=16.987 | | E(DIHE)=3.841 E(IMPR)=4.070 E(VDW )=66.448 E(ELEC)=124.004 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=1.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16774.154 E(kin)=366.931 temperature=25.502 | | Etotal =-17141.086 grad(E)=7.691 E(BOND)=666.396 E(ANGL)=292.469 | | E(DIHE)=2226.343 E(IMPR)=103.133 E(VDW )=1420.706 E(ELEC)=-21878.313 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=21.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16779.232 E(kin)=359.093 temperature=24.957 | | Etotal =-17138.325 grad(E)=7.845 E(BOND)=647.094 E(ANGL)=295.048 | | E(DIHE)=2226.409 E(IMPR)=104.948 E(VDW )=1477.317 E(ELEC)=-21917.398 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=22.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.789 E(kin)=4.720 temperature=0.328 | | Etotal =5.608 grad(E)=0.156 E(BOND)=13.197 E(ANGL)=3.418 | | E(DIHE)=1.264 E(IMPR)=1.722 E(VDW )=28.039 E(ELEC)=34.525 | | E(HARM)=0.000 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=0.629 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16707.696 E(kin)=377.856 temperature=26.261 | | Etotal =-17085.552 grad(E)=8.214 E(BOND)=651.572 E(ANGL)=303.671 | | E(DIHE)=2228.588 E(IMPR)=104.271 E(VDW )=1435.978 E(ELEC)=-21838.170 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=22.931 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.419 E(kin)=27.693 temperature=1.925 | | Etotal =88.023 grad(E)=0.646 E(BOND)=17.006 E(ANGL)=15.279 | | E(DIHE)=3.570 E(IMPR)=3.502 E(VDW )=63.719 E(ELEC)=117.419 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=1.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16742.825 E(kin)=344.334 temperature=23.932 | | Etotal =-17087.159 grad(E)=8.272 E(BOND)=666.579 E(ANGL)=313.334 | | E(DIHE)=2227.132 E(IMPR)=101.123 E(VDW )=1402.382 E(ELEC)=-21825.076 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=21.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16764.386 E(kin)=355.539 temperature=24.710 | | Etotal =-17119.925 grad(E)=7.934 E(BOND)=645.772 E(ANGL)=298.102 | | E(DIHE)=2227.187 E(IMPR)=101.977 E(VDW )=1395.876 E(ELEC)=-21816.957 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=21.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.390 E(kin)=4.155 temperature=0.289 | | Etotal =12.448 grad(E)=0.127 E(BOND)=12.764 E(ANGL)=4.536 | | E(DIHE)=1.407 E(IMPR)=1.687 E(VDW )=8.475 E(ELEC)=20.993 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=0.356 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16721.869 E(kin)=372.276 temperature=25.874 | | Etotal =-17094.145 grad(E)=8.144 E(BOND)=650.122 E(ANGL)=302.278 | | E(DIHE)=2228.238 E(IMPR)=103.698 E(VDW )=1425.952 E(ELEC)=-21832.867 | | E(HARM)=0.000 E(CDIH)=5.782 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.353 E(kin)=25.940 temperature=1.803 | | Etotal =77.919 grad(E)=0.576 E(BOND)=16.246 E(ANGL)=13.640 | | E(DIHE)=3.228 E(IMPR)=3.301 E(VDW )=58.005 E(ELEC)=102.640 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=1.208 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.40626 -10.04195 -28.41882 velocity [A/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= 14481 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17087.159 grad(E)=8.272 E(BOND)=666.579 E(ANGL)=313.334 | | E(DIHE)=2227.132 E(IMPR)=101.123 E(VDW )=1402.382 E(ELEC)=-21825.076 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=21.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17095.276 grad(E)=7.964 E(BOND)=662.867 E(ANGL)=309.821 | | E(DIHE)=2227.141 E(IMPR)=100.299 E(VDW )=1402.251 E(ELEC)=-21825.000 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=21.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17154.355 grad(E)=5.537 E(BOND)=634.394 E(ANGL)=284.305 | | E(DIHE)=2227.266 E(IMPR)=95.642 E(VDW )=1401.171 E(ELEC)=-21824.310 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=21.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17197.364 grad(E)=5.300 E(BOND)=605.149 E(ANGL)=266.021 | | E(DIHE)=2227.706 E(IMPR)=100.105 E(VDW )=1399.611 E(ELEC)=-21823.019 | | E(HARM)=0.000 E(CDIH)=5.330 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17204.895 grad(E)=8.346 E(BOND)=584.190 E(ANGL)=261.828 | | E(DIHE)=2228.129 E(IMPR)=116.356 E(VDW )=1397.669 E(ELEC)=-21820.124 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=21.827 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17222.038 grad(E)=3.866 E(BOND)=590.951 E(ANGL)=262.356 | | E(DIHE)=2227.899 E(IMPR)=92.666 E(VDW )=1398.491 E(ELEC)=-21821.444 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=21.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17243.417 grad(E)=2.605 E(BOND)=578.919 E(ANGL)=255.989 | | E(DIHE)=2227.651 E(IMPR)=89.760 E(VDW )=1397.185 E(ELEC)=-21819.963 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=21.835 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17257.372 grad(E)=2.532 E(BOND)=570.228 E(ANGL)=250.638 | | E(DIHE)=2227.321 E(IMPR)=89.553 E(VDW )=1395.217 E(ELEC)=-21817.460 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=21.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17266.675 grad(E)=4.202 E(BOND)=562.981 E(ANGL)=246.857 | | E(DIHE)=2227.213 E(IMPR)=93.461 E(VDW )=1392.703 E(ELEC)=-21817.068 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=22.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17268.300 grad(E)=2.951 E(BOND)=564.268 E(ANGL)=247.428 | | E(DIHE)=2227.228 E(IMPR)=89.430 E(VDW )=1393.373 E(ELEC)=-21817.176 | | E(HARM)=0.000 E(CDIH)=5.151 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.565 grad(E)=2.486 E(BOND)=559.579 E(ANGL)=244.740 | | E(DIHE)=2227.096 E(IMPR)=87.759 E(VDW )=1391.125 E(ELEC)=-21818.079 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=22.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17280.751 grad(E)=2.802 E(BOND)=559.289 E(ANGL)=244.594 | | E(DIHE)=2227.082 E(IMPR)=88.425 E(VDW )=1390.830 E(ELEC)=-21818.204 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=22.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.666 grad(E)=2.282 E(BOND)=556.145 E(ANGL)=241.803 | | E(DIHE)=2226.920 E(IMPR)=86.820 E(VDW )=1388.457 E(ELEC)=-21821.011 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=22.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17293.964 grad(E)=2.639 E(BOND)=556.015 E(ANGL)=241.609 | | E(DIHE)=2226.900 E(IMPR)=87.742 E(VDW )=1388.074 E(ELEC)=-21821.503 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=22.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.186 grad(E)=2.747 E(BOND)=555.584 E(ANGL)=239.679 | | E(DIHE)=2226.963 E(IMPR)=87.940 E(VDW )=1385.700 E(ELEC)=-21827.150 | | E(HARM)=0.000 E(CDIH)=5.079 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17304.356 grad(E)=2.417 E(BOND)=555.335 E(ANGL)=239.715 | | E(DIHE)=2226.951 E(IMPR)=87.109 E(VDW )=1385.944 E(ELEC)=-21826.512 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=22.021 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17316.300 grad(E)=1.827 E(BOND)=556.200 E(ANGL)=237.428 | | E(DIHE)=2226.845 E(IMPR)=85.060 E(VDW )=1384.446 E(ELEC)=-21833.292 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=22.027 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17318.203 grad(E)=2.530 E(BOND)=558.065 E(ANGL)=236.941 | | E(DIHE)=2226.814 E(IMPR)=86.532 E(VDW )=1383.722 E(ELEC)=-21837.264 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=22.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17331.601 grad(E)=2.775 E(BOND)=561.632 E(ANGL)=234.358 | | E(DIHE)=2226.561 E(IMPR)=87.552 E(VDW )=1382.728 E(ELEC)=-21851.402 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=22.149 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17331.615 grad(E)=2.687 E(BOND)=561.416 E(ANGL)=234.353 | | E(DIHE)=2226.567 E(IMPR)=87.298 E(VDW )=1382.744 E(ELEC)=-21850.960 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=22.145 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17338.458 grad(E)=3.747 E(BOND)=566.815 E(ANGL)=233.694 | | E(DIHE)=2226.619 E(IMPR)=90.899 E(VDW )=1382.090 E(ELEC)=-21865.638 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=22.262 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17340.618 grad(E)=2.355 E(BOND)=564.180 E(ANGL)=233.481 | | E(DIHE)=2226.584 E(IMPR)=86.748 E(VDW )=1382.190 E(ELEC)=-21860.824 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=22.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17349.735 grad(E)=1.392 E(BOND)=565.722 E(ANGL)=232.137 | | E(DIHE)=2226.678 E(IMPR)=84.924 E(VDW )=1381.652 E(ELEC)=-21867.939 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=22.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17350.759 grad(E)=1.720 E(BOND)=567.557 E(ANGL)=232.059 | | E(DIHE)=2226.733 E(IMPR)=85.477 E(VDW )=1381.509 E(ELEC)=-21871.239 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=22.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17355.968 grad(E)=2.085 E(BOND)=567.319 E(ANGL)=231.024 | | E(DIHE)=2226.489 E(IMPR)=85.839 E(VDW )=1381.154 E(ELEC)=-21874.966 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=22.203 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17355.975 grad(E)=2.010 E(BOND)=567.289 E(ANGL)=231.039 | | E(DIHE)=2226.497 E(IMPR)=85.699 E(VDW )=1381.163 E(ELEC)=-21874.834 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=22.205 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17361.574 grad(E)=1.805 E(BOND)=566.369 E(ANGL)=230.267 | | E(DIHE)=2226.313 E(IMPR)=85.326 E(VDW )=1380.881 E(ELEC)=-21877.925 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=22.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17361.604 grad(E)=1.941 E(BOND)=566.378 E(ANGL)=230.254 | | E(DIHE)=2226.300 E(IMPR)=85.566 E(VDW )=1380.868 E(ELEC)=-21878.169 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=22.149 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17368.496 grad(E)=1.556 E(BOND)=564.602 E(ANGL)=229.510 | | E(DIHE)=2226.247 E(IMPR)=84.740 E(VDW )=1380.806 E(ELEC)=-21881.659 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=22.130 | | 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= 0.0001 ----------------------- | Etotal =-17369.249 grad(E)=2.088 E(BOND)=564.331 E(ANGL)=229.561 | | E(DIHE)=2226.238 E(IMPR)=85.718 E(VDW )=1380.859 E(ELEC)=-21883.251 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=22.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.638 grad(E)=2.036 E(BOND)=562.577 E(ANGL)=229.720 | | E(DIHE)=2226.009 E(IMPR)=86.293 E(VDW )=1381.208 E(ELEC)=-21888.875 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=22.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.816 grad(E)=1.723 E(BOND)=562.591 E(ANGL)=229.560 | | E(DIHE)=2226.037 E(IMPR)=85.548 E(VDW )=1381.125 E(ELEC)=-21888.082 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=22.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17381.286 grad(E)=1.122 E(BOND)=560.862 E(ANGL)=229.616 | | E(DIHE)=2226.012 E(IMPR)=84.630 E(VDW )=1381.369 E(ELEC)=-21891.205 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=22.203 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17381.574 grad(E)=1.357 E(BOND)=560.772 E(ANGL)=229.855 | | E(DIHE)=2226.012 E(IMPR)=84.970 E(VDW )=1381.477 E(ELEC)=-21892.105 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=22.217 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17385.927 grad(E)=1.282 E(BOND)=559.065 E(ANGL)=229.455 | | E(DIHE)=2225.801 E(IMPR)=84.449 E(VDW )=1381.891 E(ELEC)=-21893.960 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=22.215 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17386.143 grad(E)=1.595 E(BOND)=558.826 E(ANGL)=229.507 | | E(DIHE)=2225.749 E(IMPR)=84.861 E(VDW )=1382.031 E(ELEC)=-21894.474 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=22.215 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.955 grad(E)=2.124 E(BOND)=558.144 E(ANGL)=228.964 | | E(DIHE)=2225.364 E(IMPR)=86.028 E(VDW )=1382.656 E(ELEC)=-21898.448 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=22.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17390.063 grad(E)=1.809 E(BOND)=558.135 E(ANGL)=228.961 | | E(DIHE)=2225.417 E(IMPR)=85.421 E(VDW )=1382.552 E(ELEC)=-21897.886 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=22.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17395.065 grad(E)=1.205 E(BOND)=558.500 E(ANGL)=228.796 | | E(DIHE)=2225.308 E(IMPR)=84.565 E(VDW )=1383.100 E(ELEC)=-21902.709 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=22.175 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17395.478 grad(E)=1.515 E(BOND)=559.004 E(ANGL)=228.983 | | E(DIHE)=2225.275 E(IMPR)=85.049 E(VDW )=1383.359 E(ELEC)=-21904.543 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=22.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17399.370 grad(E)=1.704 E(BOND)=560.201 E(ANGL)=229.088 | | E(DIHE)=2225.409 E(IMPR)=85.071 E(VDW )=1384.044 E(ELEC)=-21910.644 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=22.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17399.372 grad(E)=1.747 E(BOND)=560.250 E(ANGL)=229.102 | | E(DIHE)=2225.413 E(IMPR)=85.136 E(VDW )=1384.064 E(ELEC)=-21910.800 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=22.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.860 grad(E)=1.220 E(BOND)=562.093 E(ANGL)=229.295 | | E(DIHE)=2225.311 E(IMPR)=84.584 E(VDW )=1384.893 E(ELEC)=-21917.554 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=22.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17403.966 grad(E)=1.403 E(BOND)=562.610 E(ANGL)=229.439 | | E(DIHE)=2225.297 E(IMPR)=84.857 E(VDW )=1385.065 E(ELEC)=-21918.764 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=22.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.558 grad(E)=1.327 E(BOND)=563.246 E(ANGL)=228.588 | | E(DIHE)=2225.062 E(IMPR)=85.215 E(VDW )=1385.796 E(ELEC)=-21922.973 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=22.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17407.723 grad(E)=1.637 E(BOND)=563.602 E(ANGL)=228.460 | | E(DIHE)=2225.004 E(IMPR)=85.779 E(VDW )=1386.012 E(ELEC)=-21924.087 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=22.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.533 grad(E)=1.212 E(BOND)=565.261 E(ANGL)=227.075 | | E(DIHE)=2224.967 E(IMPR)=85.021 E(VDW )=1387.360 E(ELEC)=-21928.714 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=22.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17411.534 grad(E)=1.229 E(BOND)=565.299 E(ANGL)=227.063 | | E(DIHE)=2224.966 E(IMPR)=85.040 E(VDW )=1387.381 E(ELEC)=-21928.779 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=22.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.577 grad(E)=0.866 E(BOND)=565.896 E(ANGL)=226.016 | | E(DIHE)=2224.958 E(IMPR)=84.770 E(VDW )=1388.377 E(ELEC)=-21932.093 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=22.053 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17415.251 grad(E)=1.197 E(BOND)=566.826 E(ANGL)=225.571 | | E(DIHE)=2224.967 E(IMPR)=85.245 E(VDW )=1389.163 E(ELEC)=-21934.541 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=22.028 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17417.934 grad(E)=1.718 E(BOND)=567.116 E(ANGL)=225.691 | | E(DIHE)=2224.961 E(IMPR)=85.735 E(VDW )=1391.178 E(ELEC)=-21940.172 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=21.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17418.105 grad(E)=1.359 E(BOND)=566.916 E(ANGL)=225.566 | | E(DIHE)=2224.957 E(IMPR)=85.211 E(VDW )=1390.765 E(ELEC)=-21939.066 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=21.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.750 grad(E)=1.461 E(BOND)=565.864 E(ANGL)=226.049 | | E(DIHE)=2224.772 E(IMPR)=85.091 E(VDW )=1392.618 E(ELEC)=-21942.693 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=21.901 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17420.764 grad(E)=1.359 E(BOND)=565.897 E(ANGL)=225.991 | | E(DIHE)=2224.783 E(IMPR)=84.975 E(VDW )=1392.487 E(ELEC)=-21942.445 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=21.906 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.718 grad(E)=1.098 E(BOND)=564.096 E(ANGL)=225.982 | | E(DIHE)=2224.606 E(IMPR)=84.514 E(VDW )=1394.422 E(ELEC)=-21944.821 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=21.795 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17423.754 grad(E)=1.223 E(BOND)=563.951 E(ANGL)=226.031 | | E(DIHE)=2224.587 E(IMPR)=84.644 E(VDW )=1394.671 E(ELEC)=-21945.115 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=21.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.689 grad(E)=1.443 E(BOND)=562.131 E(ANGL)=225.647 | | E(DIHE)=2224.648 E(IMPR)=85.137 E(VDW )=1396.599 E(ELEC)=-21947.164 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=21.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.773 grad(E)=1.178 E(BOND)=562.362 E(ANGL)=225.658 | | E(DIHE)=2224.635 E(IMPR)=84.785 E(VDW )=1396.264 E(ELEC)=-21946.817 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=21.665 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.055 grad(E)=0.758 E(BOND)=561.392 E(ANGL)=225.498 | | E(DIHE)=2224.691 E(IMPR)=84.357 E(VDW )=1397.848 E(ELEC)=-21949.002 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=21.537 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.200 grad(E)=0.920 E(BOND)=561.255 E(ANGL)=225.576 | | E(DIHE)=2224.712 E(IMPR)=84.481 E(VDW )=1398.375 E(ELEC)=-21949.707 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=21.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.293 grad(E)=0.786 E(BOND)=561.140 E(ANGL)=225.684 | | E(DIHE)=2224.667 E(IMPR)=84.548 E(VDW )=1399.729 E(ELEC)=-21953.032 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=21.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.673 grad(E)=1.148 E(BOND)=561.355 E(ANGL)=225.946 | | E(DIHE)=2224.646 E(IMPR)=85.029 E(VDW )=1400.628 E(ELEC)=-21955.174 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=21.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17432.439 grad(E)=1.510 E(BOND)=562.134 E(ANGL)=226.155 | | E(DIHE)=2224.578 E(IMPR)=85.862 E(VDW )=1402.880 E(ELEC)=-21960.870 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=21.284 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17432.596 grad(E)=1.147 E(BOND)=561.872 E(ANGL)=226.045 | | E(DIHE)=2224.590 E(IMPR)=85.298 E(VDW )=1402.367 E(ELEC)=-21959.605 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=21.303 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.022 grad(E)=0.856 E(BOND)=562.227 E(ANGL)=225.668 | | E(DIHE)=2224.500 E(IMPR)=84.955 E(VDW )=1404.200 E(ELEC)=-21963.408 | | E(HARM)=0.000 E(CDIH)=5.587 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17435.214 grad(E)=1.089 E(BOND)=562.559 E(ANGL)=225.655 | | E(DIHE)=2224.473 E(IMPR)=85.171 E(VDW )=1404.902 E(ELEC)=-21964.815 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=21.229 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17436.707 grad(E)=1.508 E(BOND)=563.507 E(ANGL)=225.108 | | E(DIHE)=2224.305 E(IMPR)=85.640 E(VDW )=1407.275 E(ELEC)=-21969.394 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=21.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.946 grad(E)=1.061 E(BOND)=563.131 E(ANGL)=225.187 | | E(DIHE)=2224.346 E(IMPR)=85.084 E(VDW )=1406.618 E(ELEC)=-21968.157 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=21.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.830 grad(E)=0.863 E(BOND)=564.009 E(ANGL)=224.810 | | E(DIHE)=2224.300 E(IMPR)=84.970 E(VDW )=1408.309 E(ELEC)=-21972.058 | | E(HARM)=0.000 E(CDIH)=5.621 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17438.874 grad(E)=0.997 E(BOND)=564.240 E(ANGL)=224.784 | | E(DIHE)=2224.294 E(IMPR)=85.113 E(VDW )=1408.616 E(ELEC)=-21972.749 | | E(HARM)=0.000 E(CDIH)=5.618 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.486 grad(E)=1.143 E(BOND)=565.622 E(ANGL)=224.908 | | E(DIHE)=2224.337 E(IMPR)=84.966 E(VDW )=1410.588 E(ELEC)=-21977.748 | | E(HARM)=0.000 E(CDIH)=5.603 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17440.490 grad(E)=1.089 E(BOND)=565.542 E(ANGL)=224.892 | | E(DIHE)=2224.334 E(IMPR)=84.923 E(VDW )=1410.495 E(ELEC)=-21977.517 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=21.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.052 grad(E)=0.970 E(BOND)=566.663 E(ANGL)=225.155 | | E(DIHE)=2224.335 E(IMPR)=84.652 E(VDW )=1412.537 E(ELEC)=-21982.282 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=21.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17442.054 grad(E)=0.938 E(BOND)=566.618 E(ANGL)=225.140 | | E(DIHE)=2224.335 E(IMPR)=84.626 E(VDW )=1412.470 E(ELEC)=-21982.129 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=21.280 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.694 grad(E)=0.629 E(BOND)=566.591 E(ANGL)=225.022 | | E(DIHE)=2224.191 E(IMPR)=84.449 E(VDW )=1414.030 E(ELEC)=-21984.898 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=21.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17444.065 grad(E)=0.838 E(BOND)=566.844 E(ANGL)=225.103 | | E(DIHE)=2224.097 E(IMPR)=84.685 E(VDW )=1415.231 E(ELEC)=-21986.975 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=21.358 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17445.854 grad(E)=0.866 E(BOND)=565.491 E(ANGL)=224.565 | | E(DIHE)=2224.103 E(IMPR)=84.629 E(VDW )=1417.658 E(ELEC)=-21989.247 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=21.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.880 grad(E)=0.975 E(BOND)=565.367 E(ANGL)=224.533 | | E(DIHE)=2224.106 E(IMPR)=84.726 E(VDW )=1417.994 E(ELEC)=-21989.554 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=21.442 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17446.983 grad(E)=1.250 E(BOND)=564.236 E(ANGL)=224.199 | | E(DIHE)=2224.246 E(IMPR)=85.065 E(VDW )=1420.922 E(ELEC)=-21992.629 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=21.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17447.183 grad(E)=0.854 E(BOND)=564.460 E(ANGL)=224.236 | | E(DIHE)=2224.204 E(IMPR)=84.630 E(VDW )=1420.086 E(ELEC)=-21991.765 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=21.502 | | 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 =-17448.493 grad(E)=0.626 E(BOND)=564.096 E(ANGL)=224.212 | | E(DIHE)=2224.230 E(IMPR)=84.517 E(VDW )=1421.732 E(ELEC)=-21994.292 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=21.539 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17448.671 grad(E)=0.834 E(BOND)=564.050 E(ANGL)=224.301 | | E(DIHE)=2224.250 E(IMPR)=84.698 E(VDW )=1422.615 E(ELEC)=-21995.623 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=21.560 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17449.180 grad(E)=1.472 E(BOND)=563.910 E(ANGL)=224.521 | | E(DIHE)=2224.177 E(IMPR)=85.413 E(VDW )=1425.140 E(ELEC)=-21999.431 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=21.616 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17449.541 grad(E)=0.838 E(BOND)=563.885 E(ANGL)=224.382 | | E(DIHE)=2224.204 E(IMPR)=84.719 E(VDW )=1424.142 E(ELEC)=-21997.941 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=21.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.736 grad(E)=0.586 E(BOND)=563.591 E(ANGL)=224.318 | | E(DIHE)=2224.110 E(IMPR)=84.519 E(VDW )=1425.704 E(ELEC)=-22000.049 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=21.623 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17450.929 grad(E)=0.787 E(BOND)=563.571 E(ANGL)=224.374 | | E(DIHE)=2224.058 E(IMPR)=84.643 E(VDW )=1426.645 E(ELEC)=-22001.299 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=21.642 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17451.992 grad(E)=1.054 E(BOND)=563.340 E(ANGL)=224.075 | | E(DIHE)=2223.911 E(IMPR)=84.928 E(VDW )=1428.858 E(ELEC)=-22004.173 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=21.655 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17452.006 grad(E)=0.944 E(BOND)=563.341 E(ANGL)=224.091 | | E(DIHE)=2223.925 E(IMPR)=84.818 E(VDW )=1428.628 E(ELEC)=-22003.878 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=21.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.264 grad(E)=0.661 E(BOND)=563.487 E(ANGL)=223.857 | | E(DIHE)=2223.848 E(IMPR)=84.655 E(VDW )=1430.634 E(ELEC)=-22006.802 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=21.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17453.301 grad(E)=0.770 E(BOND)=563.569 E(ANGL)=223.843 | | E(DIHE)=2223.834 E(IMPR)=84.743 E(VDW )=1431.046 E(ELEC)=-22007.391 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=21.639 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.448 grad(E)=0.573 E(BOND)=564.202 E(ANGL)=224.027 | | E(DIHE)=2223.794 E(IMPR)=84.436 E(VDW )=1432.705 E(ELEC)=-22010.631 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=21.603 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.603 grad(E)=0.769 E(BOND)=564.647 E(ANGL)=224.202 | | E(DIHE)=2223.778 E(IMPR)=84.509 E(VDW )=1433.593 E(ELEC)=-22012.334 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=21.585 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17455.469 grad(E)=1.090 E(BOND)=565.988 E(ANGL)=224.792 | | E(DIHE)=2223.611 E(IMPR)=84.481 E(VDW )=1436.469 E(ELEC)=-22017.694 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=21.530 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17455.568 grad(E)=0.811 E(BOND)=565.597 E(ANGL)=224.606 | | E(DIHE)=2223.649 E(IMPR)=84.302 E(VDW )=1435.766 E(ELEC)=-22016.399 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=21.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.677 grad(E)=0.638 E(BOND)=566.170 E(ANGL)=224.635 | | E(DIHE)=2223.605 E(IMPR)=84.103 E(VDW )=1437.933 E(ELEC)=-22019.914 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=21.517 | | 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 =-17456.703 grad(E)=0.739 E(BOND)=566.311 E(ANGL)=224.667 | | E(DIHE)=2223.599 E(IMPR)=84.164 E(VDW )=1438.321 E(ELEC)=-22020.537 | | E(HARM)=0.000 E(CDIH)=5.259 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.903 grad(E)=0.636 E(BOND)=566.362 E(ANGL)=224.152 | | E(DIHE)=2223.552 E(IMPR)=84.171 E(VDW )=1440.338 E(ELEC)=-22023.154 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=21.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17458.050 grad(E)=0.866 E(BOND)=566.512 E(ANGL)=223.988 | | E(DIHE)=2223.532 E(IMPR)=84.378 E(VDW )=1441.349 E(ELEC)=-22024.443 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=21.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17458.578 grad(E)=1.393 E(BOND)=566.795 E(ANGL)=223.600 | | E(DIHE)=2223.484 E(IMPR)=85.067 E(VDW )=1444.262 E(ELEC)=-22028.364 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=21.452 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17458.888 grad(E)=0.805 E(BOND)=566.621 E(ANGL)=223.701 | | E(DIHE)=2223.500 E(IMPR)=84.427 E(VDW )=1443.150 E(ELEC)=-22026.884 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=21.463 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.942 grad(E)=0.547 E(BOND)=566.699 E(ANGL)=223.644 | | E(DIHE)=2223.464 E(IMPR)=84.346 E(VDW )=1444.663 E(ELEC)=-22029.366 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=21.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17460.230 grad(E)=0.737 E(BOND)=566.981 E(ANGL)=223.725 | | E(DIHE)=2223.437 E(IMPR)=84.515 E(VDW )=1445.986 E(ELEC)=-22031.497 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=21.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17460.924 grad(E)=1.040 E(BOND)=567.138 E(ANGL)=224.097 | | E(DIHE)=2223.279 E(IMPR)=84.979 E(VDW )=1448.486 E(ELEC)=-22035.541 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=21.439 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17461.031 grad(E)=0.743 E(BOND)=567.043 E(ANGL)=223.964 | | E(DIHE)=2223.320 E(IMPR)=84.657 E(VDW )=1447.810 E(ELEC)=-22034.459 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=21.438 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17462.042 grad(E)=0.505 E(BOND)=566.753 E(ANGL)=224.018 | | E(DIHE)=2223.181 E(IMPR)=84.475 E(VDW )=1449.712 E(ELEC)=-22036.796 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=21.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17462.116 grad(E)=0.631 E(BOND)=566.747 E(ANGL)=224.097 | | E(DIHE)=2223.133 E(IMPR)=84.524 E(VDW )=1450.389 E(ELEC)=-22037.618 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=21.469 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17462.964 grad(E)=0.709 E(BOND)=566.088 E(ANGL)=223.602 | | E(DIHE)=2223.052 E(IMPR)=84.709 E(VDW )=1452.242 E(ELEC)=-22039.229 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=21.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17462.976 grad(E)=0.797 E(BOND)=566.024 E(ANGL)=223.552 | | E(DIHE)=2223.042 E(IMPR)=84.792 E(VDW )=1452.491 E(ELEC)=-22039.443 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=21.486 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17463.814 grad(E)=0.695 E(BOND)=565.514 E(ANGL)=223.254 | | E(DIHE)=2223.029 E(IMPR)=84.745 E(VDW )=1454.609 E(ELEC)=-22041.503 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=21.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17463.815 grad(E)=0.679 E(BOND)=565.522 E(ANGL)=223.258 | | E(DIHE)=2223.029 E(IMPR)=84.735 E(VDW )=1454.557 E(ELEC)=-22041.453 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=21.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.673 grad(E)=0.510 E(BOND)=565.363 E(ANGL)=223.215 | | E(DIHE)=2222.993 E(IMPR)=84.698 E(VDW )=1456.119 E(ELEC)=-22043.598 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=21.520 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17464.831 grad(E)=0.711 E(BOND)=565.364 E(ANGL)=223.250 | | E(DIHE)=2222.974 E(IMPR)=84.887 E(VDW )=1457.146 E(ELEC)=-22044.990 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=21.533 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17465.716 grad(E)=0.880 E(BOND)=565.846 E(ANGL)=223.562 | | E(DIHE)=2222.853 E(IMPR)=84.977 E(VDW )=1459.931 E(ELEC)=-22049.454 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=21.575 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17465.731 grad(E)=0.778 E(BOND)=565.763 E(ANGL)=223.508 | | E(DIHE)=2222.866 E(IMPR)=84.903 E(VDW )=1459.612 E(ELEC)=-22048.948 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=21.570 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17466.418 grad(E)=0.900 E(BOND)=566.372 E(ANGL)=223.633 | | E(DIHE)=2222.868 E(IMPR)=84.872 E(VDW )=1462.096 E(ELEC)=-22052.857 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=21.606 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17466.459 grad(E)=0.714 E(BOND)=566.229 E(ANGL)=223.591 | | E(DIHE)=2222.867 E(IMPR)=84.756 E(VDW )=1461.617 E(ELEC)=-22052.109 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=21.599 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17467.332 grad(E)=0.489 E(BOND)=566.565 E(ANGL)=223.327 | | E(DIHE)=2222.916 E(IMPR)=84.542 E(VDW )=1463.298 E(ELEC)=-22054.600 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=21.620 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17467.532 grad(E)=0.657 E(BOND)=566.968 E(ANGL)=223.224 | | E(DIHE)=2222.957 E(IMPR)=84.568 E(VDW )=1464.591 E(ELEC)=-22056.490 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=21.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17468.188 grad(E)=0.879 E(BOND)=567.590 E(ANGL)=222.969 | | E(DIHE)=2222.938 E(IMPR)=84.887 E(VDW )=1467.040 E(ELEC)=-22060.309 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=21.683 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17468.237 grad(E)=0.687 E(BOND)=567.425 E(ANGL)=222.998 | | E(DIHE)=2222.941 E(IMPR)=84.701 E(VDW )=1466.526 E(ELEC)=-22059.515 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=21.673 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.124 grad(E)=0.486 E(BOND)=567.792 E(ANGL)=222.939 | | E(DIHE)=2222.988 E(IMPR)=84.496 E(VDW )=1468.432 E(ELEC)=-22062.478 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=21.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17469.187 grad(E)=0.608 E(BOND)=567.998 E(ANGL)=222.967 | | E(DIHE)=2223.006 E(IMPR)=84.529 E(VDW )=1469.100 E(ELEC)=-22063.504 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=21.735 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17470.042 grad(E)=0.635 E(BOND)=568.201 E(ANGL)=223.084 | | E(DIHE)=2222.936 E(IMPR)=84.518 E(VDW )=1471.179 E(ELEC)=-22066.680 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=21.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17470.075 grad(E)=0.770 E(BOND)=568.298 E(ANGL)=223.141 | | E(DIHE)=2222.920 E(IMPR)=84.602 E(VDW )=1471.682 E(ELEC)=-22067.440 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=21.773 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17470.663 grad(E)=0.920 E(BOND)=568.375 E(ANGL)=223.166 | | E(DIHE)=2222.866 E(IMPR)=84.827 E(VDW )=1474.228 E(ELEC)=-22070.894 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=21.796 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17470.739 grad(E)=0.661 E(BOND)=568.316 E(ANGL)=223.133 | | E(DIHE)=2222.878 E(IMPR)=84.619 E(VDW )=1473.579 E(ELEC)=-22070.022 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=21.790 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.431 grad(E)=0.456 E(BOND)=567.931 E(ANGL)=222.923 | | E(DIHE)=2222.898 E(IMPR)=84.538 E(VDW )=1474.941 E(ELEC)=-22071.483 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=21.796 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17471.591 grad(E)=0.614 E(BOND)=567.741 E(ANGL)=222.831 | | E(DIHE)=2222.916 E(IMPR)=84.652 E(VDW )=1475.991 E(ELEC)=-22072.595 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=21.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17472.136 grad(E)=0.808 E(BOND)=567.184 E(ANGL)=222.704 | | E(DIHE)=2222.899 E(IMPR)=84.700 E(VDW )=1478.055 E(ELEC)=-22074.634 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=21.820 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17472.169 grad(E)=0.646 E(BOND)=567.262 E(ANGL)=222.708 | | E(DIHE)=2222.901 E(IMPR)=84.607 E(VDW )=1477.652 E(ELEC)=-22074.240 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=21.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17472.813 grad(E)=0.529 E(BOND)=566.982 E(ANGL)=222.665 | | E(DIHE)=2222.922 E(IMPR)=84.565 E(VDW )=1479.229 E(ELEC)=-22076.146 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=21.843 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17472.822 grad(E)=0.592 E(BOND)=566.964 E(ANGL)=222.671 | | E(DIHE)=2222.925 E(IMPR)=84.602 E(VDW )=1479.436 E(ELEC)=-22076.393 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=21.846 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17473.510 grad(E)=0.475 E(BOND)=567.034 E(ANGL)=222.782 | | E(DIHE)=2222.996 E(IMPR)=84.482 E(VDW )=1480.907 E(ELEC)=-22078.688 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=21.874 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17473.575 grad(E)=0.620 E(BOND)=567.123 E(ANGL)=222.873 | | E(DIHE)=2223.028 E(IMPR)=84.538 E(VDW )=1481.528 E(ELEC)=-22079.647 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=21.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17474.062 grad(E)=0.853 E(BOND)=567.488 E(ANGL)=222.878 | | E(DIHE)=2223.075 E(IMPR)=84.662 E(VDW )=1483.611 E(ELEC)=-22082.807 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=21.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17474.132 grad(E)=0.617 E(BOND)=567.350 E(ANGL)=222.851 | | E(DIHE)=2223.061 E(IMPR)=84.508 E(VDW )=1483.063 E(ELEC)=-22081.983 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=21.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17474.819 grad(E)=0.456 E(BOND)=567.425 E(ANGL)=222.568 | | E(DIHE)=2223.080 E(IMPR)=84.435 E(VDW )=1484.463 E(ELEC)=-22083.858 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=21.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17474.860 grad(E)=0.567 E(BOND)=567.499 E(ANGL)=222.515 | | E(DIHE)=2223.088 E(IMPR)=84.490 E(VDW )=1484.899 E(ELEC)=-22084.435 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=21.953 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17475.391 grad(E)=0.712 E(BOND)=567.621 E(ANGL)=222.412 | | E(DIHE)=2223.082 E(IMPR)=84.469 E(VDW )=1486.413 E(ELEC)=-22086.496 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=21.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17475.394 grad(E)=0.661 E(BOND)=567.604 E(ANGL)=222.413 | | E(DIHE)=2223.083 E(IMPR)=84.445 E(VDW )=1486.302 E(ELEC)=-22086.346 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=21.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17475.981 grad(E)=0.507 E(BOND)=567.901 E(ANGL)=222.543 | | E(DIHE)=2223.088 E(IMPR)=84.199 E(VDW )=1487.702 E(ELEC)=-22088.527 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=21.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17475.986 grad(E)=0.555 E(BOND)=567.945 E(ANGL)=222.566 | | E(DIHE)=2223.089 E(IMPR)=84.205 E(VDW )=1487.854 E(ELEC)=-22088.761 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=22.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17476.512 grad(E)=0.478 E(BOND)=568.375 E(ANGL)=222.785 | | E(DIHE)=2223.099 E(IMPR)=84.056 E(VDW )=1488.945 E(ELEC)=-22090.910 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=22.000 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17476.550 grad(E)=0.612 E(BOND)=568.561 E(ANGL)=222.884 | | E(DIHE)=2223.103 E(IMPR)=84.088 E(VDW )=1489.332 E(ELEC)=-22091.664 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=22.000 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17477.084 grad(E)=0.546 E(BOND)=569.217 E(ANGL)=223.259 | | E(DIHE)=2223.074 E(IMPR)=83.961 E(VDW )=1490.833 E(ELEC)=-22094.620 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=21.985 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17477.086 grad(E)=0.520 E(BOND)=569.176 E(ANGL)=223.236 | | E(DIHE)=2223.075 E(IMPR)=83.951 E(VDW )=1490.757 E(ELEC)=-22094.470 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=21.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17477.641 grad(E)=0.391 E(BOND)=569.041 E(ANGL)=223.282 | | E(DIHE)=2223.051 E(IMPR)=83.877 E(VDW )=1491.672 E(ELEC)=-22095.764 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=21.976 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17477.750 grad(E)=0.543 E(BOND)=569.034 E(ANGL)=223.367 | | E(DIHE)=2223.037 E(IMPR)=83.944 E(VDW )=1492.302 E(ELEC)=-22096.642 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=21.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17478.294 grad(E)=0.714 E(BOND)=568.541 E(ANGL)=223.261 | | E(DIHE)=2223.113 E(IMPR)=84.041 E(VDW )=1493.679 E(ELEC)=-22098.109 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=21.948 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17478.313 grad(E)=0.602 E(BOND)=568.593 E(ANGL)=223.262 | | E(DIHE)=2223.101 E(IMPR)=83.968 E(VDW )=1493.467 E(ELEC)=-22097.886 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=21.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17478.757 grad(E)=0.692 E(BOND)=568.365 E(ANGL)=223.157 | | E(DIHE)=2223.149 E(IMPR)=84.069 E(VDW )=1494.535 E(ELEC)=-22099.173 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=21.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17478.778 grad(E)=0.567 E(BOND)=568.385 E(ANGL)=223.162 | | E(DIHE)=2223.140 E(IMPR)=83.990 E(VDW )=1494.348 E(ELEC)=-22098.951 | | E(HARM)=0.000 E(CDIH)=5.225 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17479.311 grad(E)=0.417 E(BOND)=568.429 E(ANGL)=223.137 | | E(DIHE)=2223.116 E(IMPR)=83.943 E(VDW )=1495.068 E(ELEC)=-22100.112 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=21.887 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17479.354 grad(E)=0.526 E(BOND)=568.490 E(ANGL)=223.155 | | E(DIHE)=2223.108 E(IMPR)=84.005 E(VDW )=1495.343 E(ELEC)=-22100.550 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=21.873 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17479.749 grad(E)=0.676 E(BOND)=568.608 E(ANGL)=223.340 | | E(DIHE)=2222.969 E(IMPR)=84.147 E(VDW )=1496.144 E(ELEC)=-22101.989 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=21.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17479.764 grad(E)=0.566 E(BOND)=568.575 E(ANGL)=223.302 | | E(DIHE)=2222.990 E(IMPR)=84.074 E(VDW )=1496.016 E(ELEC)=-22101.761 | | E(HARM)=0.000 E(CDIH)=5.208 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.246 grad(E)=0.429 E(BOND)=568.514 E(ANGL)=223.509 | | E(DIHE)=2222.870 E(IMPR)=83.963 E(VDW )=1496.672 E(ELEC)=-22102.764 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=21.797 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17480.262 grad(E)=0.503 E(BOND)=568.524 E(ANGL)=223.570 | | E(DIHE)=2222.845 E(IMPR)=83.986 E(VDW )=1496.816 E(ELEC)=-22102.981 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=21.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.699 grad(E)=0.488 E(BOND)=568.251 E(ANGL)=223.576 | | E(DIHE)=2222.802 E(IMPR)=83.894 E(VDW )=1497.451 E(ELEC)=-22103.630 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=21.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17480.706 grad(E)=0.552 E(BOND)=568.224 E(ANGL)=223.585 | | E(DIHE)=2222.796 E(IMPR)=83.914 E(VDW )=1497.546 E(ELEC)=-22103.725 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=21.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17481.186 grad(E)=0.441 E(BOND)=568.047 E(ANGL)=223.464 | | E(DIHE)=2222.729 E(IMPR)=83.855 E(VDW )=1498.326 E(ELEC)=-22104.580 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=21.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17481.189 grad(E)=0.476 E(BOND)=568.041 E(ANGL)=223.460 | | E(DIHE)=2222.723 E(IMPR)=83.871 E(VDW )=1498.396 E(ELEC)=-22104.656 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=21.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17481.663 grad(E)=0.371 E(BOND)=568.192 E(ANGL)=223.403 | | E(DIHE)=2222.649 E(IMPR)=83.861 E(VDW )=1499.065 E(ELEC)=-22105.843 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=21.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17481.723 grad(E)=0.493 E(BOND)=568.324 E(ANGL)=223.410 | | E(DIHE)=2222.614 E(IMPR)=83.934 E(VDW )=1499.406 E(ELEC)=-22106.439 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=21.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17482.066 grad(E)=0.764 E(BOND)=568.916 E(ANGL)=223.626 | | E(DIHE)=2222.499 E(IMPR)=84.031 E(VDW )=1500.331 E(ELEC)=-22108.546 | | E(HARM)=0.000 E(CDIH)=5.274 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17482.116 grad(E)=0.554 E(BOND)=568.729 E(ANGL)=223.550 | | E(DIHE)=2222.529 E(IMPR)=83.920 E(VDW )=1500.085 E(ELEC)=-22107.991 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=21.794 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17482.519 grad(E)=0.499 E(BOND)=569.076 E(ANGL)=223.645 | | E(DIHE)=2222.475 E(IMPR)=83.879 E(VDW )=1500.635 E(ELEC)=-22109.325 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=21.821 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17482.519 grad(E)=0.511 E(BOND)=569.087 E(ANGL)=223.648 | | E(DIHE)=2222.473 E(IMPR)=83.885 E(VDW )=1500.650 E(ELEC)=-22109.358 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=21.822 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17482.972 grad(E)=0.383 E(BOND)=569.210 E(ANGL)=223.536 | | E(DIHE)=2222.459 E(IMPR)=83.786 E(VDW )=1501.018 E(ELEC)=-22110.113 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=21.850 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17483.030 grad(E)=0.506 E(BOND)=569.322 E(ANGL)=223.512 | | E(DIHE)=2222.454 E(IMPR)=83.816 E(VDW )=1501.208 E(ELEC)=-22110.492 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=21.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17483.335 grad(E)=0.689 E(BOND)=569.514 E(ANGL)=223.200 | | E(DIHE)=2222.453 E(IMPR)=83.900 E(VDW )=1501.675 E(ELEC)=-22111.275 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=21.915 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17483.382 grad(E)=0.496 E(BOND)=569.438 E(ANGL)=223.265 | | E(DIHE)=2222.452 E(IMPR)=83.796 E(VDW )=1501.548 E(ELEC)=-22111.067 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=21.901 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17483.825 grad(E)=0.360 E(BOND)=569.487 E(ANGL)=222.933 | | E(DIHE)=2222.498 E(IMPR)=83.771 E(VDW )=1501.839 E(ELEC)=-22111.550 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=21.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17483.856 grad(E)=0.452 E(BOND)=569.544 E(ANGL)=222.842 | | E(DIHE)=2222.515 E(IMPR)=83.814 E(VDW )=1501.943 E(ELEC)=-22111.716 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=21.958 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17484.199 grad(E)=0.559 E(BOND)=569.490 E(ANGL)=222.614 | | E(DIHE)=2222.548 E(IMPR)=83.924 E(VDW )=1502.233 E(ELEC)=-22112.214 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=22.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17484.200 grad(E)=0.523 E(BOND)=569.488 E(ANGL)=222.626 | | E(DIHE)=2222.546 E(IMPR)=83.902 E(VDW )=1502.213 E(ELEC)=-22112.182 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=21.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17484.600 grad(E)=0.376 E(BOND)=569.263 E(ANGL)=222.471 | | E(DIHE)=2222.614 E(IMPR)=83.792 E(VDW )=1502.474 E(ELEC)=-22112.447 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=22.034 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17484.610 grad(E)=0.432 E(BOND)=569.237 E(ANGL)=222.454 | | E(DIHE)=2222.627 E(IMPR)=83.803 E(VDW )=1502.525 E(ELEC)=-22112.497 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=22.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17484.969 grad(E)=0.409 E(BOND)=568.735 E(ANGL)=222.219 | | E(DIHE)=2222.712 E(IMPR)=83.746 E(VDW )=1502.706 E(ELEC)=-22112.386 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=22.057 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17484.998 grad(E)=0.535 E(BOND)=568.573 E(ANGL)=222.147 | | E(DIHE)=2222.744 E(IMPR)=83.779 E(VDW )=1502.777 E(ELEC)=-22112.343 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=22.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17485.306 grad(E)=0.525 E(BOND)=568.009 E(ANGL)=221.953 | | E(DIHE)=2222.814 E(IMPR)=83.762 E(VDW )=1503.011 E(ELEC)=-22112.246 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=22.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17485.320 grad(E)=0.432 E(BOND)=568.091 E(ANGL)=221.977 | | E(DIHE)=2222.802 E(IMPR)=83.725 E(VDW )=1502.970 E(ELEC)=-22112.263 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=22.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17485.620 grad(E)=0.338 E(BOND)=567.936 E(ANGL)=221.975 | | E(DIHE)=2222.809 E(IMPR)=83.726 E(VDW )=1503.050 E(ELEC)=-22112.478 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=22.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17485.685 grad(E)=0.477 E(BOND)=567.865 E(ANGL)=222.002 | | E(DIHE)=2222.815 E(IMPR)=83.803 E(VDW )=1503.110 E(ELEC)=-22112.632 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=22.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17486.002 grad(E)=0.510 E(BOND)=567.991 E(ANGL)=222.049 | | E(DIHE)=2222.827 E(IMPR)=83.858 E(VDW )=1503.196 E(ELEC)=-22113.239 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=22.051 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17486.008 grad(E)=0.448 E(BOND)=567.967 E(ANGL)=222.037 | | E(DIHE)=2222.825 E(IMPR)=83.826 E(VDW )=1503.186 E(ELEC)=-22113.170 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=22.053 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17486.342 grad(E)=0.331 E(BOND)=568.230 E(ANGL)=221.982 | | E(DIHE)=2222.809 E(IMPR)=83.841 E(VDW )=1503.186 E(ELEC)=-22113.704 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=22.025 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17486.375 grad(E)=0.413 E(BOND)=568.371 E(ANGL)=221.980 | | E(DIHE)=2222.804 E(IMPR)=83.900 E(VDW )=1503.188 E(ELEC)=-22113.929 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=22.013 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17486.730 grad(E)=0.400 E(BOND)=568.562 E(ANGL)=221.772 | | E(DIHE)=2222.829 E(IMPR)=83.911 E(VDW )=1503.160 E(ELEC)=-22114.275 | | E(HARM)=0.000 E(CDIH)=5.327 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17486.732 grad(E)=0.432 E(BOND)=568.588 E(ANGL)=221.758 | | E(DIHE)=2222.831 E(IMPR)=83.927 E(VDW )=1503.158 E(ELEC)=-22114.306 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=21.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17486.986 grad(E)=0.627 E(BOND)=568.717 E(ANGL)=221.568 | | E(DIHE)=2222.872 E(IMPR)=83.920 E(VDW )=1503.195 E(ELEC)=-22114.523 | | E(HARM)=0.000 E(CDIH)=5.305 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17487.009 grad(E)=0.480 E(BOND)=568.673 E(ANGL)=221.601 | | E(DIHE)=2222.863 E(IMPR)=83.869 E(VDW )=1503.186 E(ELEC)=-22114.475 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=21.964 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17487.327 grad(E)=0.363 E(BOND)=568.811 E(ANGL)=221.584 | | E(DIHE)=2222.878 E(IMPR)=83.736 E(VDW )=1503.235 E(ELEC)=-22114.789 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17487.334 grad(E)=0.411 E(BOND)=568.846 E(ANGL)=221.589 | | E(DIHE)=2222.881 E(IMPR)=83.738 E(VDW )=1503.244 E(ELEC)=-22114.842 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=21.944 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17487.617 grad(E)=0.387 E(BOND)=569.005 E(ANGL)=221.708 | | E(DIHE)=2222.907 E(IMPR)=83.700 E(VDW )=1503.249 E(ELEC)=-22115.352 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=21.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17487.626 grad(E)=0.458 E(BOND)=569.052 E(ANGL)=221.741 | | E(DIHE)=2222.913 E(IMPR)=83.722 E(VDW )=1503.251 E(ELEC)=-22115.463 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=21.908 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17487.933 grad(E)=0.369 E(BOND)=569.201 E(ANGL)=221.931 | | E(DIHE)=2222.943 E(IMPR)=83.614 E(VDW )=1503.216 E(ELEC)=-22115.943 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=21.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17487.934 grad(E)=0.386 E(BOND)=569.213 E(ANGL)=221.943 | | E(DIHE)=2222.945 E(IMPR)=83.617 E(VDW )=1503.214 E(ELEC)=-22115.968 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=21.857 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17488.208 grad(E)=0.342 E(BOND)=569.013 E(ANGL)=222.018 | | E(DIHE)=2222.923 E(IMPR)=83.578 E(VDW )=1503.116 E(ELEC)=-22115.909 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=21.824 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17488.236 grad(E)=0.449 E(BOND)=568.951 E(ANGL)=222.066 | | E(DIHE)=2222.914 E(IMPR)=83.609 E(VDW )=1503.075 E(ELEC)=-22115.882 | | E(HARM)=0.000 E(CDIH)=5.222 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 | ------------------------------------------------------------------------------- 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 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.557 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.207 E(NOE)= 2.148 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 1 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.400 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.160 E(NOE)= 1.281 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.664 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.038 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.148 E(NOE)= 1.090 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.077 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.659 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.139 E(NOE)= 0.967 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 1.998 ========== spectrum 1 restraint 224 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE2 R= 6.965 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 412 ========== set-i-atoms 36 PHE HD1 36 PHE HD2 set-j-atoms 54 MET HE1 54 MET HE2 54 MET HE3 R= 6.990 NOE= 0.00 (- 0.00/+ 6.88) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 537 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.902 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.112 E(NOE)= 0.625 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.557 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.207 E(NOE)= 2.148 ========== spectrum 1 restraint 578 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.368 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.138 E(NOE)= 0.953 ========== spectrum 1 restraint 664 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.632 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.122 E(NOE)= 0.742 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.066 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 754 ========== set-i-atoms 48 ARG HD1 set-j-atoms 49 SER HN R= 5.625 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.125 E(NOE)= 0.781 ========== spectrum 1 restraint 955 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HG1 23 GLU HG2 R= 6.563 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.183 E(NOE)= 1.672 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 16 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 16 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.183600E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.771 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.771488 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.272 1.329 -0.057 0.819 250.000 ( 33 C | 34 N ) 1.279 1.329 -0.050 0.631 250.000 ( 56 C | 57 N ) 1.270 1.329 -0.059 0.865 250.000 ( 65 C | 66 N ) 1.273 1.329 -0.056 0.776 250.000 ( 89 C | 90 N ) 1.266 1.329 -0.063 1.004 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188446E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 HN | 4 N | 4 CA ) 113.464 119.237 -5.773 0.508 50.000 ( 14 HN | 14 N | 14 CA ) 112.260 119.237 -6.976 0.741 50.000 ( 14 N | 14 CA | 14 C ) 105.064 111.140 -6.076 2.811 250.000 ( 13 C | 14 N | 14 HN ) 127.019 119.249 7.770 0.920 50.000 ( 18 CB | 18 OG | 18 HG ) 103.715 109.497 -5.782 0.509 50.000 ( 21 CB | 21 OG | 21 HG ) 104.218 109.497 -5.279 0.424 50.000 ( 23 CB | 23 CG | 23 HG2 ) 102.225 108.724 -6.499 0.643 50.000 ( 32 N | 32 CA | 32 HA ) 103.014 108.051 -5.037 0.386 50.000 ( 32 N | 32 CA | 32 C ) 116.302 111.140 5.162 2.029 250.000 ( 35 N | 35 CA | 35 C ) 106.677 111.908 -5.231 2.084 250.000 ( 35 C | 36 N | 36 HN ) 124.321 119.249 5.072 0.392 50.000 ( 40 N | 40 CA | 40 C ) 106.121 111.140 -5.018 1.918 250.000 ( 44 N | 44 CA | 44 C ) 105.898 111.140 -5.241 2.092 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 113.382 120.002 -6.619 0.667 50.000 ( 56 N | 56 CA | 56 C ) 105.713 111.140 -5.426 2.242 250.000 ( 56 CD | 56 CE | 56 HE2 ) 114.189 108.724 5.466 0.455 50.000 ( 66 N | 66 CA | 66 C ) 107.205 112.500 -5.295 2.135 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.065 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06544 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 14 CA | 14 C | 15 N | 15 CA ) -172.198 180.000 -7.802 1.854 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -173.777 180.000 -6.223 1.179 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 168.607 180.000 11.393 3.954 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 172.315 180.000 7.685 1.799 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -174.084 180.000 -5.916 1.066 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 169.577 180.000 10.423 3.309 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 167.648 180.000 12.352 4.647 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -171.894 180.000 -8.106 2.001 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 174.628 180.000 5.372 0.879 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 173.867 180.000 6.133 1.146 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.027 180.000 -6.973 1.481 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.616 180.000 6.384 1.241 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.876 180.000 5.124 0.800 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.333 180.000 -5.667 0.978 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.242 180.000 6.758 1.391 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -172.545 180.000 -7.455 1.693 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 168.914 180.000 11.086 3.744 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.613 180.000 -9.387 2.684 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -169.215 180.000 -10.785 3.543 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.957 180.000 -5.043 0.775 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 170.752 180.000 9.248 2.605 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.551 180.000 5.449 0.904 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.111 180.000 -6.889 1.446 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.496 180.000 5.504 0.923 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 174.908 180.000 5.092 0.790 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.563 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.56280 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 4827 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4827 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 177764 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3546.674 grad(E)=2.524 E(BOND)=54.989 E(ANGL)=180.636 | | E(DIHE)=444.583 E(IMPR)=83.609 E(VDW )=-473.655 E(ELEC)=-3863.867 | | E(HARM)=0.000 E(CDIH)=5.222 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 | ------------------------------------------------------------------------------- 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 4827 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_1.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= 4827 current= 0 HEAP: maximum use= 2466399 current use= 822672 X-PLOR: total CPU time= 1832.4600 s X-PLOR: entry time at 09:05:22 28-Dec-04 X-PLOR: exit time at 09:35:55 28-Dec-04