XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 27-Dec-04 00:04:28 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_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/7e/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/7e/analyzed_input/analyzed_1.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2779.54 COOR>REMARK E-NOE_restraints: 23.1218 COOR>REMARK E-CDIH_restraints: 4.41042 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.929591E-02 COOR>REMARK RMS-CDIH_restraints: 0.716536 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:56:29 created by user: COOR>ATOM 1 HA MET 1 2.316 -1.021 -1.499 1.00 0.00 COOR>ATOM 2 CB MET 1 1.215 0.607 -2.357 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 47.624000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.384000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.272000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.860000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.389000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.687000 X-PLOR>evaluate ($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= 1713(MAXA= 36000) NBOND= 1725(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 116(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= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(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= 1782(MAXA= 36000) NBOND= 1771(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 139(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= 2430(MAXA= 36000) NBOND= 2203(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 355(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= 1782(MAXA= 36000) NBOND= 1771(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 139(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= 2430(MAXA= 36000) NBOND= 2203(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 355(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= 1782(MAXA= 36000) NBOND= 1771(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 139(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= 2430(MAXA= 36000) NBOND= 2203(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 355(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= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(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= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(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= 2031(MAXA= 36000) NBOND= 1937(MAXB= 36000) NTHETA= 3182(MAXT= 36000) NGRP= 222(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= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2121(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 252(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= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(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= 2121(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 252(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= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(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= 2130(MAXA= 36000) NBOND= 2003(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 255(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= 2778(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 471(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= 2202(MAXA= 36000) NBOND= 2051(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 279(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= 2850(MAXA= 36000) NBOND= 2483(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 495(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= 2463(MAXA= 36000) NBOND= 2225(MAXB= 36000) NTHETA= 3326(MAXT= 36000) NGRP= 366(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= 3111(MAXA= 36000) NBOND= 2657(MAXB= 36000) NTHETA= 3542(MAXT= 36000) NGRP= 582(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= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(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= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(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= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(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= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(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= 2847(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 494(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= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2889(MAXA= 36000) NBOND= 2509(MAXB= 36000) NTHETA= 3468(MAXT= 36000) NGRP= 508(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= 3537(MAXA= 36000) NBOND= 2941(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 724(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= 3033(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 3516(MAXT= 36000) NGRP= 556(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= 3681(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 3732(MAXT= 36000) NGRP= 772(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= 3033(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 3516(MAXT= 36000) NGRP= 556(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= 3681(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 3732(MAXT= 36000) NGRP= 772(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= 3129(MAXA= 36000) NBOND= 2669(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 588(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= 3777(MAXA= 36000) NBOND= 3101(MAXB= 36000) NTHETA= 3764(MAXT= 36000) NGRP= 804(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3963(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 866(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3423(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 686(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= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(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= 3423(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 686(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= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(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= 3537(MAXA= 36000) NBOND= 2941(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 724(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= 4185(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 940(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= 3735(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 790(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= 4383(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1006(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= 3816(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 817(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= 4464(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1033(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= 3816(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 817(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= 4464(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1033(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= 3984(MAXA= 36000) NBOND= 3239(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 873(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= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(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= 4089(MAXA= 36000) NBOND= 3309(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 908(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= 4737(MAXA= 36000) NBOND= 3741(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 1124(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4287(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4935(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4287(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4935(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4326(MAXA= 36000) NBOND= 3467(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4974(MAXA= 36000) NBOND= 3899(MAXB= 36000) NTHETA= 4163(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(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= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 5178(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1271(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 5178(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1271(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 5178(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1271(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= 4542(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 1059(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= 5190(MAXA= 36000) NBOND= 4043(MAXB= 36000) NTHETA= 4235(MAXT= 36000) NGRP= 1275(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= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(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= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(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= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(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= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(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= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(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= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(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= 4683(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 1106(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= 5331(MAXA= 36000) NBOND= 4137(MAXB= 36000) NTHETA= 4282(MAXT= 36000) NGRP= 1322(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= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(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= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(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= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(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= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(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= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(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= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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 4812 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 3 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 1 atoms have been selected out of 4812 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4812 SELRPN: 2 atoms have been selected out of 4812 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4812 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 4812 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4812 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4812 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4812 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3135 atoms have been selected out of 4812 SELRPN: 3135 atoms have been selected out of 4812 SELRPN: 3135 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4812 SELRPN: 1677 atoms have been selected out of 4812 SELRPN: 1677 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9405 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 461079 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8685.253 grad(E)=15.652 E(BOND)=171.948 E(ANGL)=152.290 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1011.374 E(ELEC)=-10814.139 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8772.370 grad(E)=14.498 E(BOND)=177.202 E(ANGL)=159.894 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1002.013 E(ELEC)=-10904.754 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8880.083 grad(E)=14.178 E(BOND)=252.596 E(ANGL)=266.439 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=976.083 E(ELEC)=-11168.477 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9022.386 grad(E)=13.343 E(BOND)=360.718 E(ANGL)=199.823 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=953.419 E(ELEC)=-11329.622 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9081.274 grad(E)=13.578 E(BOND)=554.387 E(ANGL)=160.272 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=929.272 E(ELEC)=-11518.481 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9273.683 grad(E)=13.289 E(BOND)=586.699 E(ANGL)=162.172 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=924.214 E(ELEC)=-11740.043 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9401.130 grad(E)=14.510 E(BOND)=840.577 E(ANGL)=178.842 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=928.792 E(ELEC)=-12142.617 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9714.555 grad(E)=16.483 E(BOND)=702.641 E(ANGL)=230.875 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=950.807 E(ELEC)=-12392.153 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9714.684 grad(E)=16.352 E(BOND)=703.097 E(ANGL)=226.464 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=949.849 E(ELEC)=-12387.369 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10046.841 grad(E)=14.846 E(BOND)=673.547 E(ANGL)=219.488 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=976.746 E(ELEC)=-12709.896 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10047.992 grad(E)=14.628 E(BOND)=669.154 E(ANGL)=208.510 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=973.932 E(ELEC)=-12692.863 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10167.785 grad(E)=13.763 E(BOND)=479.576 E(ANGL)=192.547 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=962.961 E(ELEC)=-12596.145 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10173.292 grad(E)=13.311 E(BOND)=503.338 E(ANGL)=178.560 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=964.564 E(ELEC)=-12613.029 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10229.382 grad(E)=12.988 E(BOND)=433.674 E(ANGL)=163.608 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=961.888 E(ELEC)=-12581.828 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10245.066 grad(E)=13.277 E(BOND)=389.758 E(ANGL)=166.383 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=959.975 E(ELEC)=-12554.456 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10298.666 grad(E)=13.537 E(BOND)=336.907 E(ANGL)=237.982 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=948.618 E(ELEC)=-12615.449 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10301.344 grad(E)=13.246 E(BOND)=344.092 E(ANGL)=215.422 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=950.408 E(ELEC)=-12604.542 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10387.539 grad(E)=13.133 E(BOND)=308.558 E(ANGL)=212.822 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=946.488 E(ELEC)=-12648.683 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10476.547 grad(E)=13.985 E(BOND)=320.411 E(ANGL)=219.010 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=947.702 E(ELEC)=-12756.946 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10649.806 grad(E)=14.449 E(BOND)=452.687 E(ANGL)=195.599 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=937.242 E(ELEC)=-13028.610 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10649.820 grad(E)=14.427 E(BOND)=450.801 E(ANGL)=195.062 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=937.209 E(ELEC)=-13026.167 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461290 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10732.210 grad(E)=13.964 E(BOND)=699.154 E(ANGL)=196.232 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=915.727 E(ELEC)=-13336.597 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10764.401 grad(E)=13.047 E(BOND)=584.848 E(ANGL)=165.696 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=921.204 E(ELEC)=-13229.425 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10800.213 grad(E)=12.885 E(BOND)=541.080 E(ANGL)=166.376 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=918.575 E(ELEC)=-13219.519 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10822.241 grad(E)=13.085 E(BOND)=499.569 E(ANGL)=173.866 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=914.762 E(ELEC)=-13203.713 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-10872.078 grad(E)=13.629 E(BOND)=420.617 E(ANGL)=196.760 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=925.451 E(ELEC)=-13208.181 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10873.290 grad(E)=13.393 E(BOND)=429.052 E(ANGL)=188.172 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=923.762 E(ELEC)=-13207.551 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10948.823 grad(E)=13.136 E(BOND)=395.692 E(ANGL)=190.189 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=944.457 E(ELEC)=-13272.437 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10970.910 grad(E)=13.419 E(BOND)=395.829 E(ANGL)=205.767 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=970.541 E(ELEC)=-13336.323 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-10975.270 grad(E)=15.183 E(BOND)=393.710 E(ANGL)=230.830 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=986.646 E(ELEC)=-13379.731 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-11020.059 grad(E)=13.160 E(BOND)=387.907 E(ANGL)=179.007 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=977.777 E(ELEC)=-13358.026 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-11077.665 grad(E)=12.879 E(BOND)=414.392 E(ANGL)=172.391 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=987.069 E(ELEC)=-13444.792 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-11112.665 grad(E)=13.279 E(BOND)=510.585 E(ANGL)=184.070 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1009.528 E(ELEC)=-13610.123 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-11114.831 grad(E)=13.074 E(BOND)=487.336 E(ANGL)=178.298 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1004.739 E(ELEC)=-13578.480 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-11180.753 grad(E)=13.223 E(BOND)=563.353 E(ANGL)=179.661 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1031.822 E(ELEC)=-13748.865 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11181.026 grad(E)=13.284 E(BOND)=571.119 E(ANGL)=181.280 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1034.217 E(ELEC)=-13760.917 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11262.069 grad(E)=13.211 E(BOND)=504.159 E(ANGL)=176.010 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1065.480 E(ELEC)=-13800.993 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11262.171 grad(E)=13.259 E(BOND)=502.868 E(ANGL)=177.337 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1066.828 E(ELEC)=-13802.479 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461812 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-11325.578 grad(E)=13.100 E(BOND)=451.463 E(ANGL)=194.164 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1097.578 E(ELEC)=-13862.057 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-11326.245 grad(E)=13.030 E(BOND)=453.379 E(ANGL)=189.480 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1094.143 E(ELEC)=-13856.523 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | 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 | ------------------------------------------------------------------------------- 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 4812 X-PLOR> vector do (refx=x) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14436 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 461798 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 =-11326.245 grad(E)=13.030 E(BOND)=453.379 E(ANGL)=189.480 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1094.143 E(ELEC)=-13856.523 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11301.528 grad(E)=12.837 E(BOND)=444.130 E(ANGL)=188.093 | | E(DIHE)=732.085 E(IMPR)=71.193 E(VDW )=1092.009 E(ELEC)=-13856.458 | | E(HARM)=0.001 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=23.073 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.837 grad(E)=13.133 E(BOND)=452.568 E(ANGL)=189.359 | | E(DIHE)=732.129 E(IMPR)=71.143 E(VDW )=1093.958 E(ELEC)=-13856.517 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=23.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.253 grad(E)=13.030 E(BOND)=453.373 E(ANGL)=189.479 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1094.142 E(ELEC)=-13856.523 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.281 grad(E)=13.147 E(BOND)=452.970 E(ANGL)=189.419 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.050 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.255 grad(E)=13.030 E(BOND)=453.372 E(ANGL)=189.479 | | E(DIHE)=732.133 E(IMPR)=33.610 E(VDW )=1094.141 E(ELEC)=-13856.523 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.534 grad(E)=13.023 E(BOND)=453.171 E(ANGL)=189.449 | | E(DIHE)=732.132 E(IMPR)=33.610 E(VDW )=1094.095 E(ELEC)=-13856.521 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=23.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.673 grad(E)=13.019 E(BOND)=453.071 E(ANGL)=189.434 | | E(DIHE)=732.132 E(IMPR)=33.610 E(VDW )=1094.073 E(ELEC)=-13856.521 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.743 grad(E)=13.017 E(BOND)=453.021 E(ANGL)=189.427 | | E(DIHE)=732.132 E(IMPR)=33.610 E(VDW )=1094.061 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.246 grad(E)=13.148 E(BOND)=452.996 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.055 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.743 grad(E)=13.017 E(BOND)=453.021 E(ANGL)=189.427 | | E(DIHE)=732.132 E(IMPR)=33.610 E(VDW )=1094.061 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.760 grad(E)=13.017 E(BOND)=453.008 E(ANGL)=189.425 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.058 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.769 grad(E)=13.017 E(BOND)=453.002 E(ANGL)=189.424 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.057 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.773 grad(E)=13.017 E(BOND)=452.999 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.244 grad(E)=13.148 E(BOND)=452.997 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.773 grad(E)=13.017 E(BOND)=452.999 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.773 grad(E)=13.017 E(BOND)=452.999 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.244 grad(E)=13.148 E(BOND)=452.997 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.016 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14436 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11302.042 grad(E)=12.824 E(BOND)=443.761 E(ANGL)=188.037 | | E(DIHE)=732.083 E(IMPR)=71.195 E(VDW )=1091.922 E(ELEC)=-13856.455 | | E(HARM)=0.001 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=23.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11290.362 grad(E)=13.120 E(BOND)=452.188 E(ANGL)=189.302 | | E(DIHE)=732.127 E(IMPR)=71.145 E(VDW )=1093.871 E(ELEC)=-13856.514 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=23.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.252 grad(E)=13.148 E(BOND)=452.992 E(ANGL)=189.422 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.055 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11289.243 grad(E)=13.148 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=71.141 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.37933 -12.67479 -16.29015 velocity [A/ps] : 0.00868 -0.01423 -0.01063 ang. mom. [amu A/ps] : 134172.01656 8397.67475 -39701.87849 kin. ener. [Kcal/mol] : 0.11236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.37933 -12.67479 -16.29015 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9901.624 E(kin)=1425.150 temperature=99.358 | | Etotal =-11326.774 grad(E)=13.017 E(BOND)=452.998 E(ANGL)=189.423 | | E(DIHE)=732.131 E(IMPR)=33.610 E(VDW )=1094.056 E(ELEC)=-13856.520 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9905.390 E(kin)=1472.729 temperature=102.675 | | Etotal =-11378.119 grad(E)=14.704 E(BOND)=650.960 E(ANGL)=492.325 | | E(DIHE)=706.238 E(IMPR)=100.064 E(VDW )=686.243 E(ELEC)=-14686.518 | | E(HARM)=652.322 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=15.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9790.769 E(kin)=1445.879 temperature=100.803 | | Etotal =-11236.648 grad(E)=14.746 E(BOND)=593.080 E(ANGL)=404.757 | | E(DIHE)=712.780 E(IMPR)=89.690 E(VDW )=687.541 E(ELEC)=-14326.444 | | E(HARM)=586.019 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=11.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.812 E(kin)=94.766 temperature=6.607 | | Etotal =108.625 grad(E)=1.418 E(BOND)=52.780 E(ANGL)=68.574 | | E(DIHE)=7.109 E(IMPR)=14.674 E(VDW )=122.703 E(ELEC)=263.906 | | E(HARM)=265.545 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=4.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10123.355 E(kin)=1454.277 temperature=101.389 | | Etotal =-11577.632 grad(E)=14.802 E(BOND)=553.398 E(ANGL)=513.124 | | E(DIHE)=698.881 E(IMPR)=112.361 E(VDW )=678.334 E(ELEC)=-14882.149 | | E(HARM)=732.306 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=10.100 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10031.984 E(kin)=1471.060 temperature=102.559 | | Etotal =-11503.044 grad(E)=14.227 E(BOND)=580.728 E(ANGL)=484.380 | | E(DIHE)=704.278 E(IMPR)=110.801 E(VDW )=686.466 E(ELEC)=-14777.286 | | E(HARM)=689.956 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=12.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.240 E(kin)=66.011 temperature=4.602 | | Etotal =71.627 grad(E)=1.049 E(BOND)=45.233 E(ANGL)=33.218 | | E(DIHE)=2.710 E(IMPR)=4.373 E(VDW )=13.569 E(ELEC)=70.202 | | E(HARM)=27.185 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9911.376 E(kin)=1458.470 temperature=101.681 | | Etotal =-11369.846 grad(E)=14.487 E(BOND)=586.904 E(ANGL)=444.568 | | E(DIHE)=708.529 E(IMPR)=100.245 E(VDW )=687.003 E(ELEC)=-14551.865 | | E(HARM)=637.987 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=12.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.634 E(kin)=82.629 temperature=5.761 | | Etotal =161.885 grad(E)=1.274 E(BOND)=49.538 E(ANGL)=66.992 | | E(DIHE)=6.856 E(IMPR)=15.121 E(VDW )=87.294 E(ELEC)=296.819 | | E(HARM)=195.774 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10219.978 E(kin)=1473.774 temperature=102.748 | | Etotal =-11693.752 grad(E)=13.502 E(BOND)=579.863 E(ANGL)=394.600 | | E(DIHE)=708.004 E(IMPR)=92.652 E(VDW )=687.317 E(ELEC)=-14812.425 | | E(HARM)=642.313 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=11.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10195.889 E(kin)=1450.259 temperature=101.109 | | Etotal =-11646.148 grad(E)=13.840 E(BOND)=566.564 E(ANGL)=438.484 | | E(DIHE)=705.016 E(IMPR)=105.164 E(VDW )=686.756 E(ELEC)=-14805.790 | | E(HARM)=643.827 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=9.334 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.425 E(kin)=55.092 temperature=3.841 | | Etotal =58.092 grad(E)=0.984 E(BOND)=42.250 E(ANGL)=31.841 | | E(DIHE)=3.552 E(IMPR)=7.609 E(VDW )=11.393 E(ELEC)=33.803 | | E(HARM)=40.266 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=1.317 | | 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)=-10006.214 E(kin)=1455.733 temperature=101.490 | | Etotal =-11461.947 grad(E)=14.271 E(BOND)=580.124 E(ANGL)=442.540 | | E(DIHE)=707.358 E(IMPR)=101.885 E(VDW )=686.921 E(ELEC)=-14636.507 | | E(HARM)=639.934 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=11.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.075 E(kin)=74.689 temperature=5.207 | | Etotal =188.576 grad(E)=1.224 E(BOND)=48.197 E(ANGL)=57.776 | | E(DIHE)=6.188 E(IMPR)=13.308 E(VDW )=71.579 E(ELEC)=271.005 | | E(HARM)=161.554 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=3.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10263.048 E(kin)=1417.530 temperature=98.827 | | Etotal =-11680.578 grad(E)=13.286 E(BOND)=569.908 E(ANGL)=404.600 | | E(DIHE)=714.993 E(IMPR)=98.469 E(VDW )=660.268 E(ELEC)=-14736.849 | | E(HARM)=589.846 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=13.731 | | 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)=-10250.140 E(kin)=1440.767 temperature=100.447 | | Etotal =-11690.906 grad(E)=13.666 E(BOND)=556.668 E(ANGL)=399.052 | | E(DIHE)=714.597 E(IMPR)=95.987 E(VDW )=666.681 E(ELEC)=-14763.860 | | E(HARM)=625.085 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=10.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.340 E(kin)=42.566 temperature=2.968 | | Etotal =41.256 grad(E)=0.805 E(BOND)=31.947 E(ANGL)=18.501 | | E(DIHE)=3.428 E(IMPR)=2.623 E(VDW )=10.645 E(ELEC)=21.702 | | E(HARM)=20.898 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=2.693 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10067.195 E(kin)=1451.991 temperature=101.230 | | Etotal =-11519.187 grad(E)=14.120 E(BOND)=574.260 E(ANGL)=431.668 | | E(DIHE)=709.168 E(IMPR)=100.411 E(VDW )=681.861 E(ELEC)=-14668.345 | | E(HARM)=636.222 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=11.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.779 E(kin)=68.402 temperature=4.769 | | Etotal =192.160 grad(E)=1.164 E(BOND)=45.832 E(ANGL)=54.256 | | E(DIHE)=6.441 E(IMPR)=11.877 E(VDW )=62.831 E(ELEC)=241.333 | | E(HARM)=140.447 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=3.485 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.37571 -12.67791 -16.28858 velocity [A/ps] : 0.00917 -0.01077 0.02362 ang. mom. [amu A/ps] : -92533.37666 100050.89328 99098.01862 kin. ener. [Kcal/mol] : 0.21791 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.37571 -12.67791 -16.28858 velocity [A/ps] : 0.03337 0.00405 0.02133 ang. mom. [amu A/ps] :-150566.66727 47849.82004 -40601.45789 kin. ener. [Kcal/mol] : 0.45567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.37571 -12.67791 -16.28858 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9421.414 E(kin)=2849.010 temperature=198.627 | | Etotal =-12270.424 grad(E)=13.130 E(BOND)=569.908 E(ANGL)=404.600 | | E(DIHE)=714.993 E(IMPR)=98.469 E(VDW )=660.268 E(ELEC)=-14736.849 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=13.731 | | 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 462434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7651.094 E(kin)=2697.061 temperature=188.033 | | Etotal =-10348.155 grad(E)=22.797 E(BOND)=1164.451 E(ANGL)=812.937 | | E(DIHE)=697.838 E(IMPR)=114.316 E(VDW )=544.093 E(ELEC)=-14720.779 | | E(HARM)=1020.726 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=15.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8320.524 E(kin)=2581.290 temperature=179.962 | | Etotal =-10901.814 grad(E)=20.611 E(BOND)=963.378 E(ANGL)=700.259 | | E(DIHE)=706.238 E(IMPR)=110.544 E(VDW )=612.344 E(ELEC)=-14830.797 | | E(HARM)=820.744 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=10.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=566.263 E(kin)=185.800 temperature=12.954 | | Etotal =464.526 grad(E)=1.998 E(BOND)=111.053 E(ANGL)=97.000 | | E(DIHE)=5.928 E(IMPR)=5.320 E(VDW )=51.671 E(ELEC)=70.097 | | E(HARM)=379.289 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=2.414 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7628.766 E(kin)=2853.139 temperature=198.914 | | Etotal =-10481.905 grad(E)=22.887 E(BOND)=981.568 E(ANGL)=872.914 | | E(DIHE)=699.222 E(IMPR)=118.984 E(VDW )=644.601 E(ELEC)=-14827.973 | | E(HARM)=1006.621 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=17.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7620.669 E(kin)=2870.103 temperature=200.097 | | Etotal =-10490.772 grad(E)=22.036 E(BOND)=1038.484 E(ANGL)=805.808 | | E(DIHE)=701.347 E(IMPR)=117.310 E(VDW )=598.988 E(ELEC)=-14740.153 | | E(HARM)=965.363 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=15.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.772 E(kin)=111.889 temperature=7.801 | | Etotal =109.001 grad(E)=1.129 E(BOND)=75.205 E(ANGL)=59.574 | | E(DIHE)=2.639 E(IMPR)=2.888 E(VDW )=31.500 E(ELEC)=74.514 | | E(HARM)=30.151 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=2.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7970.597 E(kin)=2725.697 temperature=190.030 | | Etotal =-10696.293 grad(E)=21.324 E(BOND)=1000.931 E(ANGL)=753.033 | | E(DIHE)=703.792 E(IMPR)=113.927 E(VDW )=605.666 E(ELEC)=-14785.475 | | E(HARM)=893.054 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=13.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=532.056 E(kin)=210.651 temperature=14.686 | | Etotal =395.059 grad(E)=1.772 E(BOND)=102.002 E(ANGL)=96.251 | | E(DIHE)=5.199 E(IMPR)=5.456 E(VDW )=43.309 E(ELEC)=85.364 | | E(HARM)=278.591 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=3.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7656.505 E(kin)=2928.471 temperature=204.166 | | Etotal =-10584.977 grad(E)=21.374 E(BOND)=1010.274 E(ANGL)=733.267 | | E(DIHE)=693.835 E(IMPR)=111.038 E(VDW )=559.238 E(ELEC)=-14627.769 | | E(HARM)=909.978 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=17.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7665.605 E(kin)=2874.873 temperature=200.430 | | Etotal =-10540.478 grad(E)=21.920 E(BOND)=1033.947 E(ANGL)=793.986 | | E(DIHE)=697.721 E(IMPR)=114.502 E(VDW )=613.937 E(ELEC)=-14717.683 | | E(HARM)=905.429 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=12.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.583 E(kin)=98.813 temperature=6.889 | | Etotal =97.284 grad(E)=0.995 E(BOND)=72.540 E(ANGL)=47.863 | | E(DIHE)=2.521 E(IMPR)=4.588 E(VDW )=26.687 E(ELEC)=61.431 | | E(HARM)=44.016 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.484 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7868.933 E(kin)=2775.422 temperature=193.496 | | Etotal =-10644.355 grad(E)=21.522 E(BOND)=1011.936 E(ANGL)=766.684 | | E(DIHE)=701.768 E(IMPR)=114.119 E(VDW )=608.423 E(ELEC)=-14762.878 | | E(HARM)=897.179 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=12.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=457.936 E(kin)=194.377 temperature=13.552 | | Etotal =335.556 grad(E)=1.582 E(BOND)=94.512 E(ANGL)=85.513 | | E(DIHE)=5.323 E(IMPR)=5.190 E(VDW )=38.769 E(ELEC)=84.482 | | E(HARM)=228.958 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=3.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7673.525 E(kin)=2795.592 temperature=194.902 | | Etotal =-10469.116 grad(E)=22.355 E(BOND)=1075.038 E(ANGL)=717.142 | | E(DIHE)=715.596 E(IMPR)=92.246 E(VDW )=691.391 E(ELEC)=-14603.383 | | E(HARM)=819.207 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=14.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7679.822 E(kin)=2870.052 temperature=200.094 | | Etotal =-10549.875 grad(E)=21.914 E(BOND)=1026.528 E(ANGL)=756.884 | | E(DIHE)=703.175 E(IMPR)=109.282 E(VDW )=580.764 E(ELEC)=-14664.838 | | E(HARM)=917.337 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=14.932 | | 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)=13.602 E(kin)=71.162 temperature=4.961 | | Etotal =67.647 grad(E)=0.617 E(BOND)=50.136 E(ANGL)=33.673 | | E(DIHE)=5.240 E(IMPR)=6.971 E(VDW )=39.978 E(ELEC)=33.795 | | E(HARM)=37.966 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=3.599 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7821.655 E(kin)=2799.080 temperature=195.146 | | Etotal =-10620.735 grad(E)=21.620 E(BOND)=1015.584 E(ANGL)=764.234 | | E(DIHE)=702.120 E(IMPR)=112.909 E(VDW )=601.508 E(ELEC)=-14738.368 | | E(HARM)=902.218 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=13.299 | | 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 200 steps ----------------------- | E(kin)+E(total)=405.007 E(kin)=176.867 temperature=12.331 | | Etotal =295.408 grad(E)=1.415 E(BOND)=85.836 E(ANGL)=76.065 | | E(DIHE)=5.337 E(IMPR)=6.061 E(VDW )=40.869 E(ELEC)=86.259 | | E(HARM)=199.382 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=3.381 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.37053 -12.68122 -16.28853 velocity [A/ps] : 0.00863 -0.00300 0.01315 ang. mom. [amu A/ps] :-184615.66359-108492.23004 106055.95102 kin. ener. [Kcal/mol] : 0.07369 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.37053 -12.68122 -16.28853 velocity [A/ps] : -0.01121 0.01475 -0.02611 ang. mom. [amu A/ps] :-172485.38342 66597.44942 106465.36935 kin. ener. [Kcal/mol] : 0.29461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.37053 -12.68122 -16.28853 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6885.311 E(kin)=4403.012 temperature=306.968 | | Etotal =-11288.323 grad(E)=21.990 E(BOND)=1075.038 E(ANGL)=717.142 | | E(DIHE)=715.596 E(IMPR)=92.246 E(VDW )=691.391 E(ELEC)=-14603.383 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=14.153 | | 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 462862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4846.972 E(kin)=4175.923 temperature=291.136 | | Etotal =-9022.895 grad(E)=28.783 E(BOND)=1592.603 E(ANGL)=1191.273 | | E(DIHE)=694.645 E(IMPR)=137.939 E(VDW )=530.519 E(ELEC)=-14519.349 | | E(HARM)=1316.764 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=22.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5696.868 E(kin)=3967.807 temperature=276.627 | | Etotal =-9664.675 grad(E)=27.011 E(BOND)=1432.329 E(ANGL)=1061.348 | | E(DIHE)=705.462 E(IMPR)=123.345 E(VDW )=604.264 E(ELEC)=-14654.410 | | E(HARM)=1039.901 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=16.499 | | 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)=690.598 E(kin)=188.311 temperature=13.129 | | Etotal =608.490 grad(E)=1.543 E(BOND)=118.953 E(ANGL)=112.924 | | E(DIHE)=6.253 E(IMPR)=13.090 E(VDW )=62.640 E(ELEC)=70.147 | | E(HARM)=459.948 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=2.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4913.651 E(kin)=4241.313 temperature=295.695 | | Etotal =-9154.965 grad(E)=29.376 E(BOND)=1540.255 E(ANGL)=1271.757 | | E(DIHE)=687.408 E(IMPR)=142.624 E(VDW )=691.319 E(ELEC)=-14773.231 | | E(HARM)=1254.597 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=16.664 | | 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)=-4869.806 E(kin)=4317.454 temperature=301.003 | | Etotal =-9187.260 grad(E)=28.419 E(BOND)=1546.436 E(ANGL)=1174.108 | | E(DIHE)=688.188 E(IMPR)=139.545 E(VDW )=600.205 E(ELEC)=-14616.613 | | E(HARM)=1256.026 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=17.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.893 E(kin)=93.015 temperature=6.485 | | Etotal =92.914 grad(E)=0.826 E(BOND)=61.260 E(ANGL)=66.713 | | E(DIHE)=3.745 E(IMPR)=3.589 E(VDW )=55.660 E(ELEC)=72.497 | | E(HARM)=20.592 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=2.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5283.337 E(kin)=4142.631 temperature=288.815 | | Etotal =-9425.968 grad(E)=27.715 E(BOND)=1489.382 E(ANGL)=1117.728 | | E(DIHE)=696.825 E(IMPR)=131.445 E(VDW )=602.235 E(ELEC)=-14635.512 | | E(HARM)=1147.964 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=16.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=640.141 E(kin)=229.390 temperature=15.993 | | Etotal =496.415 grad(E)=1.424 E(BOND)=110.482 E(ANGL)=108.536 | | E(DIHE)=10.058 E(IMPR)=12.559 E(VDW )=59.287 E(ELEC)=73.792 | | E(HARM)=343.024 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=2.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4952.000 E(kin)=4363.369 temperature=304.204 | | Etotal =-9315.369 grad(E)=27.905 E(BOND)=1568.421 E(ANGL)=1082.177 | | E(DIHE)=692.401 E(IMPR)=120.798 E(VDW )=567.966 E(ELEC)=-14580.453 | | E(HARM)=1212.441 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=15.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4957.533 E(kin)=4310.632 temperature=300.528 | | Etotal =-9268.165 grad(E)=28.245 E(BOND)=1541.851 E(ANGL)=1151.144 | | E(DIHE)=685.828 E(IMPR)=129.808 E(VDW )=644.935 E(ELEC)=-14654.064 | | E(HARM)=1207.988 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=16.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.764 E(kin)=86.505 temperature=6.031 | | Etotal =88.805 grad(E)=0.848 E(BOND)=55.322 E(ANGL)=61.360 | | E(DIHE)=1.997 E(IMPR)=7.080 E(VDW )=39.646 E(ELEC)=81.425 | | E(HARM)=17.436 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5174.736 E(kin)=4198.631 temperature=292.719 | | Etotal =-9373.367 grad(E)=27.891 E(BOND)=1506.872 E(ANGL)=1128.867 | | E(DIHE)=693.159 E(IMPR)=130.899 E(VDW )=616.468 E(ELEC)=-14641.696 | | E(HARM)=1167.972 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=16.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=545.141 E(kin)=209.395 temperature=14.599 | | Etotal =415.268 grad(E)=1.286 E(BOND)=98.841 E(ANGL)=96.729 | | E(DIHE)=9.780 E(IMPR)=11.066 E(VDW )=57.205 E(ELEC)=76.920 | | E(HARM)=281.684 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=2.679 | | 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 462604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5077.972 E(kin)=4400.495 temperature=306.793 | | Etotal =-9478.467 grad(E)=27.197 E(BOND)=1464.027 E(ANGL)=1088.057 | | E(DIHE)=708.677 E(IMPR)=118.981 E(VDW )=648.749 E(ELEC)=-14617.068 | | E(HARM)=1084.490 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=20.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4996.050 E(kin)=4325.353 temperature=301.554 | | Etotal =-9321.403 grad(E)=28.120 E(BOND)=1532.602 E(ANGL)=1131.531 | | E(DIHE)=698.389 E(IMPR)=126.627 E(VDW )=601.314 E(ELEC)=-14632.719 | | E(HARM)=1199.461 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=15.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.370 E(kin)=64.834 temperature=4.520 | | Etotal =76.550 grad(E)=0.616 E(BOND)=46.264 E(ANGL)=44.975 | | E(DIHE)=5.929 E(IMPR)=6.064 E(VDW )=27.691 E(ELEC)=42.494 | | E(HARM)=52.154 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=1.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5130.064 E(kin)=4230.312 temperature=294.928 | | Etotal =-9360.376 grad(E)=27.948 E(BOND)=1513.304 E(ANGL)=1129.533 | | E(DIHE)=694.467 E(IMPR)=129.831 E(VDW )=612.680 E(ELEC)=-14639.452 | | E(HARM)=1175.844 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=16.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=478.645 E(kin)=192.215 temperature=13.401 | | Etotal =362.363 grad(E)=1.160 E(BOND)=89.367 E(ANGL)=86.743 | | E(DIHE)=9.255 E(IMPR)=10.221 E(VDW )=51.856 E(ELEC)=70.029 | | E(HARM)=245.714 E(CDIH)=2.313 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] : 22.37111 -12.67422 -16.28467 velocity [A/ps] : -0.01143 -0.00624 -0.03318 ang. mom. [amu A/ps] :-107627.30222 -65148.18749 211492.08132 kin. ener. [Kcal/mol] : 0.36522 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.37111 -12.67422 -16.28467 velocity [A/ps] : 0.03027 0.01491 0.02609 ang. mom. [amu A/ps] : 141905.91318-100815.68147 96413.41960 kin. ener. [Kcal/mol] : 0.52307 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.37111 -12.67422 -16.28467 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4929.277 E(kin)=5633.681 temperature=392.768 | | Etotal =-10562.957 grad(E)=26.683 E(BOND)=1464.027 E(ANGL)=1088.057 | | E(DIHE)=708.677 E(IMPR)=118.981 E(VDW )=648.749 E(ELEC)=-14617.068 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=20.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2070.958 E(kin)=5592.854 temperature=389.921 | | Etotal =-7663.812 grad(E)=34.021 E(BOND)=2109.691 E(ANGL)=1541.837 | | E(DIHE)=686.502 E(IMPR)=157.721 E(VDW )=515.784 E(ELEC)=-14423.191 | | E(HARM)=1719.184 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=24.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3263.541 E(kin)=5270.939 temperature=367.478 | | Etotal =-8534.480 grad(E)=31.756 E(BOND)=1874.334 E(ANGL)=1386.227 | | E(DIHE)=696.959 E(IMPR)=143.051 E(VDW )=619.416 E(ELEC)=-14593.972 | | E(HARM)=1312.665 E(CDIH)=8.801 E(NCS )=0.000 E(NOE )=18.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=937.049 E(kin)=217.409 temperature=15.157 | | Etotal =813.491 grad(E)=1.664 E(BOND)=141.184 E(ANGL)=120.890 | | E(DIHE)=5.728 E(IMPR)=13.954 E(VDW )=85.437 E(ELEC)=97.105 | | E(HARM)=602.055 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=3.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2107.193 E(kin)=5687.217 temperature=396.500 | | Etotal =-7794.411 grad(E)=34.161 E(BOND)=2115.337 E(ANGL)=1613.458 | | E(DIHE)=691.784 E(IMPR)=139.757 E(VDW )=671.629 E(ELEC)=-14629.813 | | E(HARM)=1575.412 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=17.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2096.919 E(kin)=5745.926 temperature=400.593 | | Etotal =-7842.845 grad(E)=33.483 E(BOND)=2044.957 E(ANGL)=1501.141 | | E(DIHE)=688.334 E(IMPR)=152.818 E(VDW )=579.771 E(ELEC)=-14365.918 | | E(HARM)=1523.010 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=20.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.438 E(kin)=71.928 temperature=5.015 | | Etotal =71.866 grad(E)=0.574 E(BOND)=64.923 E(ANGL)=53.508 | | E(DIHE)=2.815 E(IMPR)=4.844 E(VDW )=47.628 E(ELEC)=99.821 | | E(HARM)=56.197 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=3.515 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2680.230 E(kin)=5508.432 temperature=384.036 | | Etotal =-8188.663 grad(E)=32.620 E(BOND)=1959.646 E(ANGL)=1443.684 | | E(DIHE)=692.646 E(IMPR)=147.934 E(VDW )=599.594 E(ELEC)=-14479.945 | | E(HARM)=1417.838 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=19.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=882.953 E(kin)=287.443 temperature=20.040 | | Etotal =673.094 grad(E)=1.515 E(BOND)=139.112 E(ANGL)=109.727 | | E(DIHE)=6.242 E(IMPR)=11.530 E(VDW )=71.951 E(ELEC)=150.662 | | E(HARM)=440.313 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=3.638 | | 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 463290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2128.114 E(kin)=5731.700 temperature=399.601 | | Etotal =-7859.815 grad(E)=33.222 E(BOND)=2025.329 E(ANGL)=1462.569 | | E(DIHE)=697.486 E(IMPR)=143.278 E(VDW )=586.591 E(ELEC)=-14274.958 | | E(HARM)=1467.467 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=19.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.652 E(kin)=5741.249 temperature=400.267 | | Etotal =-7920.901 grad(E)=33.329 E(BOND)=2018.736 E(ANGL)=1483.847 | | E(DIHE)=689.630 E(IMPR)=138.574 E(VDW )=656.672 E(ELEC)=-14427.474 | | E(HARM)=1492.975 E(CDIH)=11.079 E(NCS )=0.000 E(NOE )=15.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.717 E(kin)=80.088 temperature=5.584 | | Etotal =83.131 grad(E)=0.655 E(BOND)=58.692 E(ANGL)=41.423 | | E(DIHE)=5.056 E(IMPR)=3.738 E(VDW )=54.467 E(ELEC)=116.423 | | E(HARM)=50.198 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=3.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2513.371 E(kin)=5586.038 temperature=389.446 | | Etotal =-8099.409 grad(E)=32.856 E(BOND)=1979.343 E(ANGL)=1457.071 | | E(DIHE)=691.641 E(IMPR)=144.814 E(VDW )=618.620 E(ELEC)=-14462.455 | | E(HARM)=1442.884 E(CDIH)=10.864 E(NCS )=0.000 E(NOE )=17.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=758.878 E(kin)=263.183 temperature=18.349 | | Etotal =565.927 grad(E)=1.336 E(BOND)=121.760 E(ANGL)=94.642 | | E(DIHE)=6.043 E(IMPR)=10.619 E(VDW )=71.862 E(ELEC)=142.347 | | E(HARM)=362.415 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=3.957 | | 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 462621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2184.342 E(kin)=5735.488 temperature=399.865 | | Etotal =-7919.830 grad(E)=33.634 E(BOND)=2023.654 E(ANGL)=1476.078 | | E(DIHE)=697.280 E(IMPR)=134.103 E(VDW )=670.802 E(ELEC)=-14370.414 | | E(HARM)=1419.721 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=21.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2150.378 E(kin)=5748.100 temperature=400.745 | | Etotal =-7898.478 grad(E)=33.310 E(BOND)=2022.618 E(ANGL)=1469.678 | | E(DIHE)=705.224 E(IMPR)=142.764 E(VDW )=589.926 E(ELEC)=-14383.354 | | E(HARM)=1519.036 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=23.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.473 E(kin)=38.285 temperature=2.669 | | Etotal =41.757 grad(E)=0.267 E(BOND)=58.944 E(ANGL)=38.117 | | E(DIHE)=5.036 E(IMPR)=6.534 E(VDW )=39.289 E(ELEC)=61.019 | | E(HARM)=46.224 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=5.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2422.623 E(kin)=5626.553 temperature=392.271 | | Etotal =-8049.176 grad(E)=32.970 E(BOND)=1990.161 E(ANGL)=1460.223 | | E(DIHE)=695.037 E(IMPR)=144.302 E(VDW )=611.446 E(ELEC)=-14442.680 | | E(HARM)=1461.922 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=19.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=675.805 E(kin)=239.249 temperature=16.680 | | Etotal =498.208 grad(E)=1.181 E(BOND)=111.081 E(ANGL)=84.326 | | E(DIHE)=8.266 E(IMPR)=9.799 E(VDW )=66.433 E(ELEC)=131.533 | | E(HARM)=316.434 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.37068 -12.67843 -16.29188 velocity [A/ps] : -0.05795 -0.04108 0.00745 ang. mom. [amu A/ps] : -63032.05285-143381.36569 19693.38827 kin. ener. [Kcal/mol] : 1.46682 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.37068 -12.67843 -16.29188 velocity [A/ps] : -0.04071 0.03158 -0.00060 ang. mom. [amu A/ps] : 79497.19661-210490.78775 192323.23706 kin. ener. [Kcal/mol] : 0.76320 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.37068 -12.67843 -16.29188 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2119.404 E(kin)=7220.147 temperature=503.373 | | Etotal =-9339.551 grad(E)=33.108 E(BOND)=2023.654 E(ANGL)=1476.078 | | E(DIHE)=697.280 E(IMPR)=134.103 E(VDW )=670.802 E(ELEC)=-14370.414 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=21.287 | | 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 462647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=903.504 E(kin)=6995.459 temperature=487.708 | | Etotal =-6091.955 grad(E)=38.814 E(BOND)=2656.805 E(ANGL)=1928.812 | | E(DIHE)=702.426 E(IMPR)=175.226 E(VDW )=457.442 E(ELEC)=-13986.553 | | E(HARM)=1945.078 E(CDIH)=7.336 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-471.162 E(kin)=6671.927 temperature=465.152 | | Etotal =-7143.089 grad(E)=36.707 E(BOND)=2397.022 E(ANGL)=1752.368 | | E(DIHE)=700.248 E(IMPR)=154.541 E(VDW )=603.938 E(ELEC)=-14270.463 | | E(HARM)=1481.902 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=26.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1017.017 E(kin)=220.530 temperature=15.375 | | Etotal =942.522 grad(E)=1.438 E(BOND)=162.235 E(ANGL)=123.499 | | E(DIHE)=2.654 E(IMPR)=12.933 E(VDW )=102.085 E(ELEC)=142.386 | | E(HARM)=674.935 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=5.536 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=743.973 E(kin)=7170.326 temperature=499.899 | | Etotal =-6426.353 grad(E)=38.375 E(BOND)=2562.983 E(ANGL)=2038.846 | | E(DIHE)=681.557 E(IMPR)=174.059 E(VDW )=640.561 E(ELEC)=-14329.774 | | E(HARM)=1770.904 E(CDIH)=13.519 E(NCS )=0.000 E(NOE )=20.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=821.631 E(kin)=7203.033 temperature=502.179 | | Etotal =-6381.402 grad(E)=38.321 E(BOND)=2588.095 E(ANGL)=1907.964 | | E(DIHE)=691.349 E(IMPR)=178.110 E(VDW )=532.887 E(ELEC)=-14049.472 | | E(HARM)=1740.686 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=16.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.755 E(kin)=66.271 temperature=4.620 | | Etotal =89.720 grad(E)=0.361 E(BOND)=81.043 E(ANGL)=51.279 | | E(DIHE)=5.610 E(IMPR)=7.000 E(VDW )=55.529 E(ELEC)=110.490 | | E(HARM)=57.831 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=3.113 | | 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 100 steps ----------------------------- | E(kin)+E(total)=175.235 E(kin)=6937.480 temperature=483.666 | | Etotal =-6762.246 grad(E)=37.514 E(BOND)=2492.559 E(ANGL)=1830.166 | | E(DIHE)=695.798 E(IMPR)=166.325 E(VDW )=568.413 E(ELEC)=-14159.968 | | E(HARM)=1611.294 E(CDIH)=11.558 E(NCS )=0.000 E(NOE )=21.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=968.354 E(kin)=311.498 temperature=21.717 | | Etotal =770.221 grad(E)=1.323 E(BOND)=159.911 E(ANGL)=122.447 | | E(DIHE)=6.250 E(IMPR)=15.716 E(VDW )=89.524 E(ELEC)=168.672 | | E(HARM)=496.169 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=780.025 E(kin)=7158.843 temperature=499.099 | | Etotal =-6378.819 grad(E)=38.438 E(BOND)=2561.485 E(ANGL)=1864.083 | | E(DIHE)=681.311 E(IMPR)=171.887 E(VDW )=549.141 E(ELEC)=-14035.514 | | E(HARM)=1786.170 E(CDIH)=14.725 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)=727.928 E(kin)=7165.453 temperature=499.559 | | Etotal =-6437.525 grad(E)=38.194 E(BOND)=2567.208 E(ANGL)=1886.523 | | E(DIHE)=679.274 E(IMPR)=164.376 E(VDW )=613.984 E(ELEC)=-14187.990 | | E(HARM)=1805.883 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=19.744 | | 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)=29.185 E(kin)=68.281 temperature=4.760 | | Etotal =72.554 grad(E)=0.297 E(BOND)=65.716 E(ANGL)=39.888 | | E(DIHE)=1.376 E(IMPR)=3.922 E(VDW )=56.978 E(ELEC)=84.153 | | E(HARM)=9.797 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=5.317 | | 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)=359.466 E(kin)=7013.471 temperature=488.964 | | Etotal =-6654.005 grad(E)=37.740 E(BOND)=2517.442 E(ANGL)=1848.952 | | E(DIHE)=690.290 E(IMPR)=165.676 E(VDW )=583.603 E(ELEC)=-14169.308 | | E(HARM)=1676.157 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=20.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=832.650 E(kin)=278.910 temperature=19.445 | | Etotal =648.598 grad(E)=1.140 E(BOND)=140.447 E(ANGL)=105.980 | | E(DIHE)=9.346 E(IMPR)=13.063 E(VDW )=82.986 E(ELEC)=146.635 | | E(HARM)=415.414 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=723.547 E(kin)=7195.881 temperature=501.681 | | Etotal =-6472.334 grad(E)=37.751 E(BOND)=2497.717 E(ANGL)=1857.754 | | E(DIHE)=708.907 E(IMPR)=155.053 E(VDW )=592.153 E(ELEC)=-14050.671 | | E(HARM)=1721.354 E(CDIH)=14.362 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=735.786 E(kin)=7180.971 temperature=500.641 | | Etotal =-6445.185 grad(E)=38.236 E(BOND)=2572.880 E(ANGL)=1865.011 | | E(DIHE)=697.983 E(IMPR)=173.453 E(VDW )=573.103 E(ELEC)=-14103.222 | | E(HARM)=1738.368 E(CDIH)=12.080 E(NCS )=0.000 E(NOE )=25.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.138 E(kin)=57.049 temperature=3.977 | | Etotal =61.976 grad(E)=0.410 E(BOND)=59.153 E(ANGL)=44.496 | | E(DIHE)=5.555 E(IMPR)=7.747 E(VDW )=19.907 E(ELEC)=46.735 | | E(HARM)=13.743 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=453.546 E(kin)=7055.346 temperature=491.883 | | Etotal =-6601.800 grad(E)=37.864 E(BOND)=2531.301 E(ANGL)=1852.967 | | E(DIHE)=692.213 E(IMPR)=167.620 E(VDW )=580.978 E(ELEC)=-14152.787 | | E(HARM)=1691.710 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=22.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=739.476 E(kin)=253.806 temperature=17.695 | | Etotal =569.777 grad(E)=1.031 E(BOND)=127.456 E(ANGL)=94.695 | | E(DIHE)=9.183 E(IMPR)=12.423 E(VDW )=72.696 E(ELEC)=132.255 | | E(HARM)=360.832 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.03003 0.00818 0.06580 ang. mom. [amu A/ps] : 79972.64559 -76994.98800 83501.83994 kin. ener. [Kcal/mol] : 1.52339 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.07927 -0.00968 0.00503 ang. mom. [amu A/ps] : 80774.67903 -618.16247 -6125.86774 kin. ener. [Kcal/mol] : 1.84093 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 462515 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)=380.146 E(kin)=7156.020 temperature=498.902 | | Etotal =-6775.873 grad(E)=37.378 E(BOND)=2497.717 E(ANGL)=1857.754 | | E(DIHE)=2126.721 E(IMPR)=155.053 E(VDW )=592.153 E(ELEC)=-14050.671 | | E(HARM)=0.000 E(CDIH)=14.362 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=72.634 E(kin)=7347.195 temperature=512.230 | | Etotal =-7274.561 grad(E)=36.326 E(BOND)=2345.878 E(ANGL)=2042.873 | | E(DIHE)=1729.139 E(IMPR)=197.343 E(VDW )=496.778 E(ELEC)=-14126.930 | | E(HARM)=0.000 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=29.261 | | 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)=296.803 E(kin)=7212.406 temperature=502.833 | | Etotal =-6915.603 grad(E)=37.143 E(BOND)=2472.755 E(ANGL)=1972.745 | | E(DIHE)=1892.638 E(IMPR)=195.912 E(VDW )=623.367 E(ELEC)=-14116.217 | | E(HARM)=0.000 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=29.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.442 E(kin)=92.035 temperature=6.416 | | Etotal =146.736 grad(E)=0.385 E(BOND)=77.618 E(ANGL)=89.322 | | E(DIHE)=104.660 E(IMPR)=13.495 E(VDW )=59.362 E(ELEC)=38.093 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-446.767 E(kin)=7211.423 temperature=502.764 | | Etotal =-7658.190 grad(E)=36.021 E(BOND)=2356.398 E(ANGL)=2035.695 | | E(DIHE)=1596.299 E(IMPR)=210.121 E(VDW )=344.251 E(ELEC)=-14267.238 | | E(HARM)=0.000 E(CDIH)=25.394 E(NCS )=0.000 E(NOE )=40.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-229.356 E(kin)=7233.374 temperature=504.295 | | Etotal =-7462.730 grad(E)=36.531 E(BOND)=2376.777 E(ANGL)=2045.861 | | E(DIHE)=1642.766 E(IMPR)=203.440 E(VDW )=367.401 E(ELEC)=-14148.549 | | E(HARM)=0.000 E(CDIH)=17.840 E(NCS )=0.000 E(NOE )=31.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.478 E(kin)=55.802 temperature=3.890 | | Etotal =140.343 grad(E)=0.306 E(BOND)=66.552 E(ANGL)=28.815 | | E(DIHE)=34.346 E(IMPR)=6.501 E(VDW )=53.092 E(ELEC)=47.449 | | E(HARM)=0.000 E(CDIH)=5.624 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=33.724 E(kin)=7222.890 temperature=503.564 | | Etotal =-7189.167 grad(E)=36.837 E(BOND)=2424.766 E(ANGL)=2009.303 | | E(DIHE)=1767.702 E(IMPR)=199.676 E(VDW )=495.384 E(ELEC)=-14132.383 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=30.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=290.860 E(kin)=76.825 temperature=5.356 | | Etotal =308.951 grad(E)=0.463 E(BOND)=86.774 E(ANGL)=75.769 | | E(DIHE)=147.227 E(IMPR)=11.241 E(VDW )=139.825 E(ELEC)=45.963 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=4.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-589.714 E(kin)=7348.360 temperature=512.311 | | Etotal =-7938.074 grad(E)=35.584 E(BOND)=2239.815 E(ANGL)=2067.618 | | E(DIHE)=1598.744 E(IMPR)=208.477 E(VDW )=459.760 E(ELEC)=-14580.302 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=52.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-475.847 E(kin)=7192.834 temperature=501.468 | | Etotal =-7668.681 grad(E)=36.175 E(BOND)=2333.798 E(ANGL)=2083.856 | | E(DIHE)=1596.790 E(IMPR)=206.318 E(VDW )=426.787 E(ELEC)=-14381.361 | | E(HARM)=0.000 E(CDIH)=18.802 E(NCS )=0.000 E(NOE )=46.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.907 E(kin)=61.235 temperature=4.269 | | Etotal =89.912 grad(E)=0.235 E(BOND)=55.869 E(ANGL)=43.492 | | E(DIHE)=9.870 E(IMPR)=7.160 E(VDW )=50.277 E(ELEC)=121.240 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=3.114 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-136.133 E(kin)=7212.872 temperature=502.865 | | Etotal =-7349.005 grad(E)=36.616 E(BOND)=2394.443 E(ANGL)=2034.154 | | E(DIHE)=1710.731 E(IMPR)=201.890 E(VDW )=472.518 E(ELEC)=-14215.376 | | E(HARM)=0.000 E(CDIH)=16.834 E(NCS )=0.000 E(NOE )=35.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=339.067 E(kin)=73.385 temperature=5.116 | | Etotal =342.674 grad(E)=0.508 E(BOND)=88.878 E(ANGL)=75.452 | | E(DIHE)=144.825 E(IMPR)=10.542 E(VDW )=122.157 E(ELEC)=141.717 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=8.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1019.205 E(kin)=7170.048 temperature=499.880 | | Etotal =-8189.253 grad(E)=35.741 E(BOND)=2312.202 E(ANGL)=2065.683 | | E(DIHE)=1571.513 E(IMPR)=221.010 E(VDW )=563.050 E(ELEC)=-14978.844 | | E(HARM)=0.000 E(CDIH)=19.462 E(NCS )=0.000 E(NOE )=36.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-864.471 E(kin)=7221.875 temperature=503.493 | | Etotal =-8086.347 grad(E)=35.760 E(BOND)=2295.972 E(ANGL)=2044.589 | | E(DIHE)=1578.756 E(IMPR)=221.388 E(VDW )=470.998 E(ELEC)=-14754.299 | | E(HARM)=0.000 E(CDIH)=19.262 E(NCS )=0.000 E(NOE )=36.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.377 E(kin)=54.739 temperature=3.816 | | Etotal =98.803 grad(E)=0.379 E(BOND)=55.661 E(ANGL)=47.044 | | E(DIHE)=12.027 E(IMPR)=8.539 E(VDW )=36.045 E(ELEC)=116.305 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=8.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-318.218 E(kin)=7215.122 temperature=503.022 | | Etotal =-7533.340 grad(E)=36.402 E(BOND)=2369.825 E(ANGL)=2036.763 | | E(DIHE)=1677.738 E(IMPR)=206.764 E(VDW )=472.138 E(ELEC)=-14350.106 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=36.097 | | 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 200 steps ----------------------- | E(kin)+E(total)=434.310 E(kin)=69.306 temperature=4.832 | | Etotal =438.689 grad(E)=0.606 E(BOND)=92.288 E(ANGL)=69.595 | | E(DIHE)=137.959 E(IMPR)=13.147 E(VDW )=107.317 E(ELEC)=270.003 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=8.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1260.891 E(kin)=7215.675 temperature=503.061 | | Etotal =-8476.566 grad(E)=34.623 E(BOND)=2213.518 E(ANGL)=2013.749 | | E(DIHE)=1578.076 E(IMPR)=217.913 E(VDW )=551.378 E(ELEC)=-15104.634 | | E(HARM)=0.000 E(CDIH)=22.611 E(NCS )=0.000 E(NOE )=30.824 | | 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)=-1152.818 E(kin)=7199.399 temperature=501.926 | | Etotal =-8352.217 grad(E)=35.420 E(BOND)=2267.620 E(ANGL)=2067.926 | | E(DIHE)=1569.770 E(IMPR)=218.361 E(VDW )=574.455 E(ELEC)=-15099.331 | | E(HARM)=0.000 E(CDIH)=17.900 E(NCS )=0.000 E(NOE )=31.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.600 E(kin)=54.749 temperature=3.817 | | Etotal =89.486 grad(E)=0.436 E(BOND)=51.694 E(ANGL)=37.907 | | E(DIHE)=14.490 E(IMPR)=4.869 E(VDW )=17.374 E(ELEC)=48.550 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=3.698 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-485.138 E(kin)=7211.978 temperature=502.803 | | Etotal =-7697.116 grad(E)=36.206 E(BOND)=2349.384 E(ANGL)=2042.995 | | E(DIHE)=1656.144 E(IMPR)=209.084 E(VDW )=492.602 E(ELEC)=-14499.951 | | E(HARM)=0.000 E(CDIH)=17.533 E(NCS )=0.000 E(NOE )=35.094 | | 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 250 steps ----------------------- | E(kin)+E(total)=513.345 E(kin)=66.945 temperature=4.667 | | Etotal =512.688 grad(E)=0.697 E(BOND)=94.971 E(ANGL)=65.708 | | E(DIHE)=130.894 E(IMPR)=12.827 E(VDW )=104.637 E(ELEC)=385.496 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=8.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1266.841 E(kin)=7191.968 temperature=501.408 | | Etotal =-8458.809 grad(E)=35.348 E(BOND)=2301.789 E(ANGL)=2015.584 | | E(DIHE)=1529.419 E(IMPR)=228.963 E(VDW )=512.680 E(ELEC)=-15096.439 | | E(HARM)=0.000 E(CDIH)=17.874 E(NCS )=0.000 E(NOE )=31.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1220.344 E(kin)=7174.260 temperature=500.173 | | Etotal =-8394.604 grad(E)=35.404 E(BOND)=2256.702 E(ANGL)=2014.003 | | E(DIHE)=1570.943 E(IMPR)=227.577 E(VDW )=540.483 E(ELEC)=-15062.878 | | E(HARM)=0.000 E(CDIH)=20.377 E(NCS )=0.000 E(NOE )=38.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.567 E(kin)=62.430 temperature=4.353 | | Etotal =68.145 grad(E)=0.487 E(BOND)=53.788 E(ANGL)=51.112 | | E(DIHE)=11.875 E(IMPR)=4.649 E(VDW )=17.064 E(ELEC)=49.111 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=6.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-607.672 E(kin)=7205.691 temperature=502.365 | | Etotal =-7813.364 grad(E)=36.072 E(BOND)=2333.937 E(ANGL)=2038.163 | | E(DIHE)=1641.944 E(IMPR)=212.166 E(VDW )=500.582 E(ELEC)=-14593.773 | | E(HARM)=0.000 E(CDIH)=18.007 E(NCS )=0.000 E(NOE )=35.610 | | 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 300 steps ----------------------- | E(kin)+E(total)=542.949 E(kin)=67.690 temperature=4.719 | | Etotal =536.081 grad(E)=0.731 E(BOND)=95.872 E(ANGL)=64.421 | | E(DIHE)=123.731 E(IMPR)=13.719 E(VDW )=97.422 E(ELEC)=410.187 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1387.368 E(kin)=7144.954 temperature=498.130 | | Etotal =-8532.321 grad(E)=35.420 E(BOND)=2242.606 E(ANGL)=2096.955 | | E(DIHE)=1532.076 E(IMPR)=242.473 E(VDW )=611.253 E(ELEC)=-15309.623 | | E(HARM)=0.000 E(CDIH)=15.980 E(NCS )=0.000 E(NOE )=35.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1353.676 E(kin)=7185.956 temperature=500.989 | | Etotal =-8539.633 grad(E)=35.268 E(BOND)=2234.367 E(ANGL)=2066.786 | | E(DIHE)=1522.459 E(IMPR)=234.694 E(VDW )=509.985 E(ELEC)=-15165.719 | | E(HARM)=0.000 E(CDIH)=20.337 E(NCS )=0.000 E(NOE )=37.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.236 E(kin)=42.254 temperature=2.946 | | Etotal =53.023 grad(E)=0.392 E(BOND)=41.094 E(ANGL)=45.618 | | E(DIHE)=4.747 E(IMPR)=7.249 E(VDW )=51.546 E(ELEC)=92.561 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-714.244 E(kin)=7202.872 temperature=502.168 | | Etotal =-7917.116 grad(E)=35.957 E(BOND)=2319.713 E(ANGL)=2042.252 | | E(DIHE)=1624.875 E(IMPR)=215.384 E(VDW )=501.925 E(ELEC)=-14675.479 | | E(HARM)=0.000 E(CDIH)=18.340 E(NCS )=0.000 E(NOE )=35.874 | | 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 350 steps ----------------------- | E(kin)+E(total)=566.629 E(kin)=65.039 temperature=4.534 | | Etotal =557.959 grad(E)=0.747 E(BOND)=96.611 E(ANGL)=62.887 | | E(DIHE)=121.958 E(IMPR)=15.198 E(VDW )=92.334 E(ELEC)=430.693 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=7.618 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1424.702 E(kin)=7114.085 temperature=495.978 | | Etotal =-8538.787 grad(E)=35.399 E(BOND)=2259.423 E(ANGL)=2114.936 | | E(DIHE)=1516.366 E(IMPR)=218.782 E(VDW )=506.097 E(ELEC)=-15207.700 | | E(HARM)=0.000 E(CDIH)=27.640 E(NCS )=0.000 E(NOE )=25.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1445.650 E(kin)=7175.703 temperature=500.274 | | Etotal =-8621.353 grad(E)=35.098 E(BOND)=2224.362 E(ANGL)=2064.722 | | E(DIHE)=1532.942 E(IMPR)=232.910 E(VDW )=527.678 E(ELEC)=-15257.532 | | E(HARM)=0.000 E(CDIH)=22.276 E(NCS )=0.000 E(NOE )=31.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.873 E(kin)=56.018 temperature=3.905 | | Etotal =58.244 grad(E)=0.396 E(BOND)=54.391 E(ANGL)=41.885 | | E(DIHE)=5.127 E(IMPR)=9.091 E(VDW )=66.297 E(ELEC)=80.416 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=4.932 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-805.670 E(kin)=7199.476 temperature=501.931 | | Etotal =-8005.146 grad(E)=35.850 E(BOND)=2307.794 E(ANGL)=2045.061 | | E(DIHE)=1613.383 E(IMPR)=217.575 E(VDW )=505.144 E(ELEC)=-14748.236 | | E(HARM)=0.000 E(CDIH)=18.832 E(NCS )=0.000 E(NOE )=35.301 | | 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 400 steps ----------------------- | E(kin)+E(total)=582.715 E(kin)=64.609 temperature=4.504 | | Etotal =571.902 grad(E)=0.768 E(BOND)=97.628 E(ANGL)=61.114 | | E(DIHE)=118.077 E(IMPR)=15.686 E(VDW )=89.899 E(ELEC)=447.407 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=7.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1491.172 E(kin)=7268.084 temperature=506.715 | | Etotal =-8759.255 grad(E)=35.050 E(BOND)=2273.339 E(ANGL)=1983.568 | | E(DIHE)=1534.489 E(IMPR)=211.221 E(VDW )=544.227 E(ELEC)=-15363.180 | | E(HARM)=0.000 E(CDIH)=24.096 E(NCS )=0.000 E(NOE )=32.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1423.997 E(kin)=7184.177 temperature=500.865 | | Etotal =-8608.174 grad(E)=35.072 E(BOND)=2225.169 E(ANGL)=2044.942 | | E(DIHE)=1513.424 E(IMPR)=219.299 E(VDW )=620.230 E(ELEC)=-15287.070 | | E(HARM)=0.000 E(CDIH)=21.987 E(NCS )=0.000 E(NOE )=33.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.327 E(kin)=43.716 temperature=3.048 | | Etotal =57.077 grad(E)=0.291 E(BOND)=49.382 E(ANGL)=42.126 | | E(DIHE)=9.517 E(IMPR)=6.499 E(VDW )=55.641 E(ELEC)=65.280 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=6.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-874.373 E(kin)=7197.776 temperature=501.813 | | Etotal =-8072.149 grad(E)=35.763 E(BOND)=2298.613 E(ANGL)=2045.048 | | E(DIHE)=1602.277 E(IMPR)=217.766 E(VDW )=517.932 E(ELEC)=-14808.106 | | E(HARM)=0.000 E(CDIH)=19.182 E(NCS )=0.000 E(NOE )=35.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=582.804 E(kin)=62.817 temperature=4.379 | | Etotal =571.846 grad(E)=0.770 E(BOND)=97.043 E(ANGL)=59.305 | | E(DIHE)=115.715 E(IMPR)=14.956 E(VDW )=94.000 E(ELEC)=455.061 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=7.367 | | 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 515987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1605.048 E(kin)=7182.458 temperature=500.745 | | Etotal =-8787.506 grad(E)=34.812 E(BOND)=2245.991 E(ANGL)=2046.628 | | E(DIHE)=1532.967 E(IMPR)=227.953 E(VDW )=528.632 E(ELEC)=-15410.666 | | E(HARM)=0.000 E(CDIH)=14.820 E(NCS )=0.000 E(NOE )=26.168 | | 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)=-1588.517 E(kin)=7183.579 temperature=500.823 | | Etotal =-8772.095 grad(E)=34.876 E(BOND)=2205.432 E(ANGL)=2061.538 | | E(DIHE)=1523.495 E(IMPR)=228.864 E(VDW )=508.480 E(ELEC)=-15344.632 | | E(HARM)=0.000 E(CDIH)=19.530 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.439 E(kin)=51.759 temperature=3.609 | | Etotal =48.555 grad(E)=0.207 E(BOND)=54.256 E(ANGL)=40.793 | | E(DIHE)=6.931 E(IMPR)=8.654 E(VDW )=12.094 E(ELEC)=59.043 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-945.787 E(kin)=7196.356 temperature=501.714 | | Etotal =-8142.144 grad(E)=35.675 E(BOND)=2289.295 E(ANGL)=2046.697 | | E(DIHE)=1594.398 E(IMPR)=218.876 E(VDW )=516.987 E(ELEC)=-14861.759 | | E(HARM)=0.000 E(CDIH)=19.217 E(NCS )=0.000 E(NOE )=34.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=593.032 E(kin)=61.947 temperature=4.319 | | Etotal =581.924 grad(E)=0.780 E(BOND)=97.731 E(ANGL)=57.934 | | E(DIHE)=112.314 E(IMPR)=14.829 E(VDW )=89.303 E(ELEC)=461.116 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=7.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1609.562 E(kin)=7226.641 temperature=503.825 | | Etotal =-8836.203 grad(E)=34.701 E(BOND)=2252.781 E(ANGL)=2016.593 | | E(DIHE)=1503.425 E(IMPR)=211.012 E(VDW )=469.620 E(ELEC)=-15337.624 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=33.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1571.555 E(kin)=7172.710 temperature=500.065 | | Etotal =-8744.265 grad(E)=34.952 E(BOND)=2211.821 E(ANGL)=2069.727 | | E(DIHE)=1523.929 E(IMPR)=220.215 E(VDW )=499.598 E(ELEC)=-15321.727 | | E(HARM)=0.000 E(CDIH)=19.299 E(NCS )=0.000 E(NOE )=32.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.002 E(kin)=51.916 temperature=3.619 | | Etotal =54.554 grad(E)=0.262 E(BOND)=47.974 E(ANGL)=34.428 | | E(DIHE)=9.876 E(IMPR)=9.576 E(VDW )=23.326 E(ELEC)=48.446 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=7.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1002.675 E(kin)=7194.207 temperature=501.564 | | Etotal =-8196.882 grad(E)=35.609 E(BOND)=2282.252 E(ANGL)=2048.791 | | E(DIHE)=1587.992 E(IMPR)=218.998 E(VDW )=515.406 E(ELEC)=-14903.574 | | E(HARM)=0.000 E(CDIH)=19.224 E(NCS )=0.000 E(NOE )=34.029 | | 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 550 steps ----------------------- | E(kin)+E(total)=593.414 E(kin)=61.480 temperature=4.286 | | Etotal =581.450 grad(E)=0.776 E(BOND)=96.894 E(ANGL)=56.593 | | E(DIHE)=109.027 E(IMPR)=14.436 E(VDW )=85.583 E(ELEC)=459.344 | | E(HARM)=0.000 E(CDIH)=5.329 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 | ------------------------------------------------------------------------------- NBONDS: found 529370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1795.707 E(kin)=7230.847 temperature=504.119 | | Etotal =-9026.553 grad(E)=34.777 E(BOND)=2196.657 E(ANGL)=2009.106 | | E(DIHE)=1489.330 E(IMPR)=239.386 E(VDW )=373.216 E(ELEC)=-15384.038 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=33.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1672.002 E(kin)=7196.146 temperature=501.699 | | Etotal =-8868.149 grad(E)=34.807 E(BOND)=2197.270 E(ANGL)=2056.231 | | E(DIHE)=1496.960 E(IMPR)=233.762 E(VDW )=485.236 E(ELEC)=-15392.151 | | E(HARM)=0.000 E(CDIH)=17.207 E(NCS )=0.000 E(NOE )=37.335 | | 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)=44.949 E(kin)=41.134 temperature=2.868 | | Etotal =73.249 grad(E)=0.237 E(BOND)=44.806 E(ANGL)=30.097 | | E(DIHE)=5.656 E(IMPR)=9.935 E(VDW )=46.766 E(ELEC)=30.324 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1058.453 E(kin)=7194.368 temperature=501.575 | | Etotal =-8252.821 grad(E)=35.542 E(BOND)=2275.170 E(ANGL)=2049.411 | | E(DIHE)=1580.406 E(IMPR)=220.228 E(VDW )=512.892 E(ELEC)=-14944.289 | | E(HARM)=0.000 E(CDIH)=19.056 E(NCS )=0.000 E(NOE )=34.305 | | 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 600 steps ----------------------- | E(kin)+E(total)=597.650 E(kin)=60.051 temperature=4.187 | | Etotal =587.178 grad(E)=0.779 E(BOND)=96.566 E(ANGL)=54.914 | | E(DIHE)=107.387 E(IMPR)=14.694 E(VDW )=83.462 E(ELEC)=460.136 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=7.588 | | 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 536412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1749.419 E(kin)=7143.431 temperature=498.024 | | Etotal =-8892.849 grad(E)=34.849 E(BOND)=2172.601 E(ANGL)=2086.173 | | E(DIHE)=1505.655 E(IMPR)=246.856 E(VDW )=400.375 E(ELEC)=-15367.737 | | E(HARM)=0.000 E(CDIH)=19.477 E(NCS )=0.000 E(NOE )=43.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1789.429 E(kin)=7162.987 temperature=499.388 | | Etotal =-8952.416 grad(E)=34.715 E(BOND)=2173.295 E(ANGL)=2027.714 | | E(DIHE)=1485.687 E(IMPR)=245.214 E(VDW )=381.112 E(ELEC)=-15317.036 | | E(HARM)=0.000 E(CDIH)=19.851 E(NCS )=0.000 E(NOE )=31.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.713 E(kin)=37.453 temperature=2.611 | | Etotal =42.423 grad(E)=0.201 E(BOND)=51.948 E(ANGL)=34.170 | | E(DIHE)=13.242 E(IMPR)=6.407 E(VDW )=22.242 E(ELEC)=35.282 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=5.111 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1114.682 E(kin)=7191.954 temperature=501.407 | | Etotal =-8306.636 grad(E)=35.478 E(BOND)=2267.334 E(ANGL)=2047.742 | | E(DIHE)=1573.120 E(IMPR)=222.150 E(VDW )=502.755 E(ELEC)=-14972.962 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=34.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=606.369 E(kin)=59.216 temperature=4.128 | | Etotal =594.263 grad(E)=0.782 E(BOND)=97.735 E(ANGL)=53.915 | | E(DIHE)=106.280 E(IMPR)=15.709 E(VDW )=87.756 E(ELEC)=453.211 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=7.458 | | 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 543678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1750.938 E(kin)=7116.845 temperature=496.171 | | Etotal =-8867.783 grad(E)=35.109 E(BOND)=2198.904 E(ANGL)=2071.636 | | E(DIHE)=1507.462 E(IMPR)=245.770 E(VDW )=400.816 E(ELEC)=-15343.903 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=42.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.265 E(kin)=7172.508 temperature=500.051 | | Etotal =-8926.773 grad(E)=34.794 E(BOND)=2182.914 E(ANGL)=2018.377 | | E(DIHE)=1513.322 E(IMPR)=246.652 E(VDW )=384.405 E(ELEC)=-15328.812 | | E(HARM)=0.000 E(CDIH)=20.531 E(NCS )=0.000 E(NOE )=35.838 | | 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)=18.440 E(kin)=42.124 temperature=2.937 | | Etotal =43.929 grad(E)=0.294 E(BOND)=53.926 E(ANGL)=37.489 | | E(DIHE)=7.451 E(IMPR)=5.939 E(VDW )=12.018 E(ELEC)=34.703 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=6.632 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1160.366 E(kin)=7190.565 temperature=501.310 | | Etotal =-8350.931 grad(E)=35.430 E(BOND)=2261.304 E(ANGL)=2045.644 | | E(DIHE)=1568.849 E(IMPR)=223.900 E(VDW )=494.301 E(ELEC)=-14998.380 | | E(HARM)=0.000 E(CDIH)=19.218 E(NCS )=0.000 E(NOE )=34.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=607.105 E(kin)=58.377 temperature=4.070 | | Etotal =594.616 grad(E)=0.778 E(BOND)=97.726 E(ANGL)=53.449 | | E(DIHE)=103.585 E(IMPR)=16.477 E(VDW )=89.947 E(ELEC)=446.333 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=7.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1726.372 E(kin)=7301.380 temperature=509.036 | | Etotal =-9027.752 grad(E)=34.800 E(BOND)=2138.949 E(ANGL)=2018.474 | | E(DIHE)=1487.564 E(IMPR)=248.588 E(VDW )=381.290 E(ELEC)=-15356.855 | | E(HARM)=0.000 E(CDIH)=17.907 E(NCS )=0.000 E(NOE )=36.330 | | 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)=-1734.509 E(kin)=7172.599 temperature=500.058 | | Etotal =-8907.107 grad(E)=34.842 E(BOND)=2193.190 E(ANGL)=2022.561 | | E(DIHE)=1487.491 E(IMPR)=237.760 E(VDW )=434.446 E(ELEC)=-15329.074 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=31.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.346 E(kin)=50.658 temperature=3.532 | | Etotal =51.914 grad(E)=0.329 E(BOND)=46.679 E(ANGL)=38.848 | | E(DIHE)=7.187 E(IMPR)=9.997 E(VDW )=33.666 E(ELEC)=49.608 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=4.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1198.642 E(kin)=7189.368 temperature=501.227 | | Etotal =-8388.010 grad(E)=35.390 E(BOND)=2256.763 E(ANGL)=2044.105 | | E(DIHE)=1563.425 E(IMPR)=224.824 E(VDW )=490.311 E(ELEC)=-15020.426 | | E(HARM)=0.000 E(CDIH)=18.920 E(NCS )=0.000 E(NOE )=34.068 | | 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 750 steps ----------------------- | E(kin)+E(total)=603.770 E(kin)=58.068 temperature=4.048 | | Etotal =591.121 grad(E)=0.770 E(BOND)=96.683 E(ANGL)=52.916 | | E(DIHE)=102.126 E(IMPR)=16.492 E(VDW )=88.598 E(ELEC)=439.205 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=7.287 | | 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 555303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1838.364 E(kin)=7127.303 temperature=496.900 | | Etotal =-8965.668 grad(E)=34.958 E(BOND)=2197.137 E(ANGL)=2015.927 | | E(DIHE)=1498.307 E(IMPR)=220.932 E(VDW )=343.375 E(ELEC)=-15286.680 | | E(HARM)=0.000 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=28.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.861 E(kin)=7182.384 temperature=500.740 | | Etotal =-9013.245 grad(E)=34.719 E(BOND)=2193.408 E(ANGL)=2008.086 | | E(DIHE)=1499.795 E(IMPR)=240.946 E(VDW )=435.042 E(ELEC)=-15442.561 | | E(HARM)=0.000 E(CDIH)=17.209 E(NCS )=0.000 E(NOE )=34.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.506 E(kin)=44.723 temperature=3.118 | | Etotal =37.957 grad(E)=0.248 E(BOND)=51.483 E(ANGL)=29.762 | | E(DIHE)=6.243 E(IMPR)=8.720 E(VDW )=52.748 E(ELEC)=78.151 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1238.156 E(kin)=7188.931 temperature=501.196 | | Etotal =-8427.087 grad(E)=35.348 E(BOND)=2252.803 E(ANGL)=2041.854 | | E(DIHE)=1559.448 E(IMPR)=225.832 E(VDW )=486.857 E(ELEC)=-15046.809 | | E(HARM)=0.000 E(CDIH)=18.813 E(NCS )=0.000 E(NOE )=34.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=604.325 E(kin)=57.350 temperature=3.998 | | Etotal =592.098 grad(E)=0.766 E(BOND)=95.730 E(ANGL)=52.502 | | E(DIHE)=100.088 E(IMPR)=16.583 E(VDW )=87.817 E(ELEC)=437.799 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=7.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1908.081 E(kin)=7172.787 temperature=500.071 | | Etotal =-9080.869 grad(E)=34.513 E(BOND)=2107.670 E(ANGL)=2048.592 | | E(DIHE)=1520.316 E(IMPR)=227.209 E(VDW )=416.896 E(ELEC)=-15452.455 | | E(HARM)=0.000 E(CDIH)=26.657 E(NCS )=0.000 E(NOE )=24.246 | | 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)=-1860.675 E(kin)=7180.166 temperature=500.585 | | Etotal =-9040.841 grad(E)=34.659 E(BOND)=2185.061 E(ANGL)=2021.939 | | E(DIHE)=1509.702 E(IMPR)=227.106 E(VDW )=375.361 E(ELEC)=-15405.006 | | E(HARM)=0.000 E(CDIH)=17.980 E(NCS )=0.000 E(NOE )=27.017 | | 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)=26.551 E(kin)=34.563 temperature=2.410 | | Etotal =44.260 grad(E)=0.243 E(BOND)=45.854 E(ANGL)=26.602 | | E(DIHE)=10.896 E(IMPR)=5.810 E(VDW )=29.924 E(ELEC)=76.705 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=5.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1274.775 E(kin)=7188.415 temperature=501.160 | | Etotal =-8463.190 grad(E)=35.308 E(BOND)=2248.818 E(ANGL)=2040.683 | | E(DIHE)=1556.522 E(IMPR)=225.907 E(VDW )=480.298 E(ELEC)=-15067.880 | | E(HARM)=0.000 E(CDIH)=18.764 E(NCS )=0.000 E(NOE )=33.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=604.336 E(kin)=56.303 temperature=3.925 | | Etotal =592.392 grad(E)=0.763 E(BOND)=94.883 E(ANGL)=51.555 | | E(DIHE)=97.838 E(IMPR)=16.152 E(VDW )=89.438 E(ELEC)=433.408 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=7.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1868.963 E(kin)=7186.163 temperature=501.003 | | Etotal =-9055.126 grad(E)=34.842 E(BOND)=2156.447 E(ANGL)=2016.539 | | E(DIHE)=1504.589 E(IMPR)=212.534 E(VDW )=303.846 E(ELEC)=-15298.115 | | E(HARM)=0.000 E(CDIH)=18.590 E(NCS )=0.000 E(NOE )=30.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1897.358 E(kin)=7167.986 temperature=499.736 | | Etotal =-9065.343 grad(E)=34.658 E(BOND)=2176.285 E(ANGL)=2024.560 | | E(DIHE)=1505.423 E(IMPR)=225.379 E(VDW )=386.331 E(ELEC)=-15433.315 | | E(HARM)=0.000 E(CDIH)=21.115 E(NCS )=0.000 E(NOE )=28.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.648 E(kin)=28.781 temperature=2.007 | | Etotal =32.700 grad(E)=0.169 E(BOND)=50.712 E(ANGL)=39.794 | | E(DIHE)=9.170 E(IMPR)=8.865 E(VDW )=38.819 E(ELEC)=80.858 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=5.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1309.363 E(kin)=7187.281 temperature=501.081 | | Etotal =-8496.643 grad(E)=35.272 E(BOND)=2244.789 E(ANGL)=2039.787 | | E(DIHE)=1553.683 E(IMPR)=225.878 E(VDW )=475.078 E(ELEC)=-15088.182 | | E(HARM)=0.000 E(CDIH)=18.895 E(NCS )=0.000 E(NOE )=33.430 | | 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 900 steps ----------------------- | E(kin)+E(total)=604.388 E(kin)=55.334 temperature=3.858 | | Etotal =592.044 grad(E)=0.757 E(BOND)=94.454 E(ANGL)=51.107 | | E(DIHE)=95.824 E(IMPR)=15.836 E(VDW )=90.010 E(ELEC)=429.857 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=7.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1813.993 E(kin)=7258.181 temperature=506.024 | | Etotal =-9072.175 grad(E)=34.545 E(BOND)=2083.711 E(ANGL)=2017.500 | | E(DIHE)=1505.949 E(IMPR)=231.736 E(VDW )=369.390 E(ELEC)=-15326.319 | | E(HARM)=0.000 E(CDIH)=21.748 E(NCS )=0.000 E(NOE )=24.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.943 E(kin)=7166.047 temperature=499.601 | | Etotal =-9006.990 grad(E)=34.796 E(BOND)=2185.551 E(ANGL)=2014.326 | | E(DIHE)=1501.053 E(IMPR)=230.618 E(VDW )=326.619 E(ELEC)=-15313.276 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=28.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.038 E(kin)=40.634 temperature=2.833 | | Etotal =58.315 grad(E)=0.271 E(BOND)=49.155 E(ANGL)=40.673 | | E(DIHE)=11.747 E(IMPR)=5.763 E(VDW )=42.970 E(ELEC)=43.413 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=6.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1337.341 E(kin)=7186.163 temperature=501.003 | | Etotal =-8523.503 grad(E)=35.247 E(BOND)=2241.671 E(ANGL)=2038.447 | | E(DIHE)=1550.913 E(IMPR)=226.127 E(VDW )=467.264 E(ELEC)=-15100.029 | | E(HARM)=0.000 E(CDIH)=18.950 E(NCS )=0.000 E(NOE )=33.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=600.217 E(kin)=54.864 temperature=3.825 | | Etotal =587.566 grad(E)=0.747 E(BOND)=93.564 E(ANGL)=50.929 | | E(DIHE)=94.044 E(IMPR)=15.506 E(VDW )=94.188 E(ELEC)=421.518 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=7.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1859.196 E(kin)=7177.537 temperature=500.402 | | Etotal =-9036.733 grad(E)=35.267 E(BOND)=2200.567 E(ANGL)=2076.919 | | E(DIHE)=1476.518 E(IMPR)=261.700 E(VDW )=312.282 E(ELEC)=-15411.308 | | E(HARM)=0.000 E(CDIH)=17.206 E(NCS )=0.000 E(NOE )=29.383 | | 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)=-1874.837 E(kin)=7177.509 temperature=500.400 | | Etotal =-9052.346 grad(E)=34.758 E(BOND)=2183.813 E(ANGL)=2041.397 | | E(DIHE)=1491.877 E(IMPR)=246.205 E(VDW )=323.102 E(ELEC)=-15389.734 | | E(HARM)=0.000 E(CDIH)=19.902 E(NCS )=0.000 E(NOE )=31.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.927 E(kin)=35.038 temperature=2.443 | | Etotal =33.311 grad(E)=0.259 E(BOND)=44.883 E(ANGL)=32.271 | | E(DIHE)=6.401 E(IMPR)=8.139 E(VDW )=22.787 E(ELEC)=36.468 | | E(HARM)=0.000 E(CDIH)=3.855 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 1000 steps ----------------------------- | E(kin)+E(total)=-1364.215 E(kin)=7185.730 temperature=500.973 | | Etotal =-8549.946 grad(E)=35.222 E(BOND)=2238.778 E(ANGL)=2038.594 | | E(DIHE)=1547.961 E(IMPR)=227.131 E(VDW )=460.056 E(ELEC)=-15114.514 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=33.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=596.646 E(kin)=54.079 temperature=3.770 | | Etotal =584.219 grad(E)=0.738 E(BOND)=92.608 E(ANGL)=50.166 | | E(DIHE)=92.572 E(IMPR)=15.839 E(VDW )=97.165 E(ELEC)=415.749 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=7.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1957.453 E(kin)=7148.501 temperature=498.378 | | Etotal =-9105.954 grad(E)=34.563 E(BOND)=2120.351 E(ANGL)=2033.724 | | E(DIHE)=1512.920 E(IMPR)=230.157 E(VDW )=201.175 E(ELEC)=-15258.298 | | E(HARM)=0.000 E(CDIH)=22.451 E(NCS )=0.000 E(NOE )=31.567 | | 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)=-1955.130 E(kin)=7181.470 temperature=500.676 | | Etotal =-9136.601 grad(E)=34.589 E(BOND)=2158.103 E(ANGL)=2019.374 | | E(DIHE)=1488.023 E(IMPR)=249.079 E(VDW )=234.331 E(ELEC)=-15334.235 | | E(HARM)=0.000 E(CDIH)=16.262 E(NCS )=0.000 E(NOE )=32.462 | | 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)=38.091 E(kin)=40.329 temperature=2.812 | | Etotal =43.518 grad(E)=0.212 E(BOND)=42.727 E(ANGL)=32.661 | | E(DIHE)=16.304 E(IMPR)=9.745 E(VDW )=33.913 E(ELEC)=42.683 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1392.354 E(kin)=7185.527 temperature=500.959 | | Etotal =-8577.882 grad(E)=35.192 E(BOND)=2234.936 E(ANGL)=2037.679 | | E(DIHE)=1545.107 E(IMPR)=228.176 E(VDW )=449.307 E(ELEC)=-15124.977 | | E(HARM)=0.000 E(CDIH)=18.868 E(NCS )=0.000 E(NOE )=33.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=595.768 E(kin)=53.512 temperature=3.731 | | Etotal =583.745 grad(E)=0.734 E(BOND)=92.466 E(ANGL)=49.642 | | E(DIHE)=91.308 E(IMPR)=16.288 E(VDW )=106.569 E(ELEC)=408.524 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=7.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1993.904 E(kin)=7157.315 temperature=498.992 | | Etotal =-9151.219 grad(E)=34.608 E(BOND)=2153.250 E(ANGL)=2052.596 | | E(DIHE)=1478.851 E(IMPR)=215.504 E(VDW )=267.966 E(ELEC)=-15363.189 | | E(HARM)=0.000 E(CDIH)=20.175 E(NCS )=0.000 E(NOE )=23.628 | | 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)=-1953.823 E(kin)=7176.991 temperature=500.364 | | Etotal =-9130.814 grad(E)=34.586 E(BOND)=2157.872 E(ANGL)=2011.879 | | E(DIHE)=1489.927 E(IMPR)=223.462 E(VDW )=237.076 E(ELEC)=-15304.428 | | E(HARM)=0.000 E(CDIH)=20.020 E(NCS )=0.000 E(NOE )=33.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.988 E(kin)=29.684 temperature=2.070 | | Etotal =36.679 grad(E)=0.151 E(BOND)=39.499 E(ANGL)=26.188 | | E(DIHE)=8.143 E(IMPR)=7.843 E(VDW )=37.167 E(ELEC)=53.773 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=6.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1417.875 E(kin)=7185.139 temperature=500.932 | | Etotal =-8603.015 grad(E)=35.165 E(BOND)=2231.433 E(ANGL)=2036.506 | | E(DIHE)=1542.599 E(IMPR)=227.962 E(VDW )=439.660 E(ELEC)=-15133.134 | | E(HARM)=0.000 E(CDIH)=18.920 E(NCS )=0.000 E(NOE )=33.038 | | 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 1100 steps ----------------------- | E(kin)+E(total)=593.721 E(kin)=52.693 temperature=3.674 | | Etotal =581.889 grad(E)=0.729 E(BOND)=92.141 E(ANGL)=49.116 | | E(DIHE)=89.963 E(IMPR)=16.031 E(VDW )=113.392 E(ELEC)=401.042 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=7.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2009.156 E(kin)=7104.709 temperature=495.324 | | Etotal =-9113.865 grad(E)=34.454 E(BOND)=2074.220 E(ANGL)=2096.141 | | E(DIHE)=1468.614 E(IMPR)=240.350 E(VDW )=337.470 E(ELEC)=-15381.491 | | E(HARM)=0.000 E(CDIH)=17.710 E(NCS )=0.000 E(NOE )=33.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.339 E(kin)=7172.035 temperature=500.018 | | Etotal =-9164.374 grad(E)=34.511 E(BOND)=2165.563 E(ANGL)=2014.231 | | E(DIHE)=1471.973 E(IMPR)=223.693 E(VDW )=361.823 E(ELEC)=-15455.854 | | E(HARM)=0.000 E(CDIH)=17.532 E(NCS )=0.000 E(NOE )=36.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.427 E(kin)=39.479 temperature=2.752 | | Etotal =42.500 grad(E)=0.260 E(BOND)=40.607 E(ANGL)=51.384 | | E(DIHE)=11.428 E(IMPR)=10.137 E(VDW )=58.896 E(ELEC)=80.868 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=7.252 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1442.852 E(kin)=7184.570 temperature=500.892 | | Etotal =-8627.422 grad(E)=35.136 E(BOND)=2228.570 E(ANGL)=2035.538 | | E(DIHE)=1539.528 E(IMPR)=227.776 E(VDW )=436.276 E(ELEC)=-15147.165 | | E(HARM)=0.000 E(CDIH)=18.860 E(NCS )=0.000 E(NOE )=33.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=592.385 E(kin)=52.257 temperature=3.643 | | Etotal =580.567 grad(E)=0.728 E(BOND)=91.504 E(ANGL)=49.426 | | E(DIHE)=89.188 E(IMPR)=15.845 E(VDW )=112.701 E(ELEC)=398.068 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=7.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1949.893 E(kin)=7139.258 temperature=497.733 | | Etotal =-9089.150 grad(E)=34.854 E(BOND)=2181.772 E(ANGL)=2059.698 | | E(DIHE)=1497.714 E(IMPR)=226.066 E(VDW )=228.423 E(ELEC)=-15332.617 | | E(HARM)=0.000 E(CDIH)=21.604 E(NCS )=0.000 E(NOE )=28.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1974.593 E(kin)=7166.447 temperature=499.629 | | Etotal =-9141.040 grad(E)=34.629 E(BOND)=2166.906 E(ANGL)=2015.228 | | E(DIHE)=1483.844 E(IMPR)=227.216 E(VDW )=267.599 E(ELEC)=-15350.984 | | E(HARM)=0.000 E(CDIH)=20.032 E(NCS )=0.000 E(NOE )=29.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.511 E(kin)=40.450 temperature=2.820 | | Etotal =43.414 grad(E)=0.278 E(BOND)=32.403 E(ANGL)=34.792 | | E(DIHE)=10.693 E(IMPR)=5.871 E(VDW )=24.568 E(ELEC)=30.515 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=8.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1465.008 E(kin)=7183.815 temperature=500.840 | | Etotal =-8648.823 grad(E)=35.115 E(BOND)=2226.000 E(ANGL)=2034.692 | | E(DIHE)=1537.208 E(IMPR)=227.753 E(VDW )=429.248 E(ELEC)=-15155.658 | | E(HARM)=0.000 E(CDIH)=18.908 E(NCS )=0.000 E(NOE )=33.026 | | 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 1200 steps ----------------------- | E(kin)+E(total)=589.580 E(kin)=51.945 temperature=3.621 | | Etotal =577.604 grad(E)=0.722 E(BOND)=90.662 E(ANGL)=49.072 | | E(DIHE)=88.044 E(IMPR)=15.558 E(VDW )=115.471 E(ELEC)=391.858 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=7.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1872.701 E(kin)=7229.830 temperature=504.048 | | Etotal =-9102.531 grad(E)=34.719 E(BOND)=2171.430 E(ANGL)=1978.635 | | E(DIHE)=1473.140 E(IMPR)=227.281 E(VDW )=189.962 E(ELEC)=-15184.316 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=27.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1910.198 E(kin)=7164.256 temperature=499.476 | | Etotal =-9074.454 grad(E)=34.773 E(BOND)=2175.090 E(ANGL)=2028.522 | | E(DIHE)=1489.855 E(IMPR)=216.233 E(VDW )=222.918 E(ELEC)=-15261.755 | | E(HARM)=0.000 E(CDIH)=20.294 E(NCS )=0.000 E(NOE )=34.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.890 E(kin)=37.982 temperature=2.648 | | Etotal =44.165 grad(E)=0.282 E(BOND)=42.757 E(ANGL)=36.115 | | E(DIHE)=10.227 E(IMPR)=9.353 E(VDW )=18.906 E(ELEC)=70.005 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=7.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1482.816 E(kin)=7183.032 temperature=500.785 | | Etotal =-8665.848 grad(E)=35.101 E(BOND)=2223.964 E(ANGL)=2034.445 | | E(DIHE)=1535.314 E(IMPR)=227.292 E(VDW )=420.995 E(ELEC)=-15159.901 | | E(HARM)=0.000 E(CDIH)=18.964 E(NCS )=0.000 E(NOE )=33.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=584.243 E(kin)=51.602 temperature=3.598 | | Etotal =572.115 grad(E)=0.712 E(BOND)=89.797 E(ANGL)=48.635 | | E(DIHE)=86.787 E(IMPR)=15.523 E(VDW )=120.205 E(ELEC)=384.758 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1926.739 E(kin)=7114.058 temperature=495.976 | | Etotal =-9040.797 grad(E)=34.774 E(BOND)=2261.286 E(ANGL)=1977.984 | | E(DIHE)=1484.108 E(IMPR)=240.544 E(VDW )=367.386 E(ELEC)=-15422.979 | | E(HARM)=0.000 E(CDIH)=19.915 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)=-1946.290 E(kin)=7175.230 temperature=500.241 | | Etotal =-9121.520 grad(E)=34.679 E(BOND)=2167.826 E(ANGL)=1985.382 | | E(DIHE)=1468.257 E(IMPR)=235.070 E(VDW )=285.841 E(ELEC)=-15306.364 | | E(HARM)=0.000 E(CDIH)=20.402 E(NCS )=0.000 E(NOE )=22.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.689 E(kin)=41.685 temperature=2.906 | | Etotal =40.767 grad(E)=0.228 E(BOND)=37.733 E(ANGL)=33.749 | | E(DIHE)=16.453 E(IMPR)=5.902 E(VDW )=53.709 E(ELEC)=68.668 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1500.642 E(kin)=7182.732 temperature=500.764 | | Etotal =-8683.374 grad(E)=35.085 E(BOND)=2221.805 E(ANGL)=2032.558 | | E(DIHE)=1532.735 E(IMPR)=227.591 E(VDW )=415.796 E(ELEC)=-15165.535 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=32.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=579.807 E(kin)=51.278 temperature=3.575 | | Etotal =567.864 grad(E)=0.705 E(BOND)=89.021 E(ANGL)=49.063 | | E(DIHE)=86.133 E(IMPR)=15.338 E(VDW )=121.161 E(ELEC)=378.576 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=7.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1960.728 E(kin)=7198.813 temperature=501.885 | | Etotal =-9159.541 grad(E)=34.433 E(BOND)=2176.144 E(ANGL)=1967.777 | | E(DIHE)=1500.062 E(IMPR)=228.188 E(VDW )=288.540 E(ELEC)=-15360.940 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=28.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.646 E(kin)=7177.636 temperature=500.409 | | Etotal =-9083.282 grad(E)=34.681 E(BOND)=2175.299 E(ANGL)=2004.425 | | E(DIHE)=1498.159 E(IMPR)=237.165 E(VDW )=318.701 E(ELEC)=-15372.226 | | E(HARM)=0.000 E(CDIH)=16.425 E(NCS )=0.000 E(NOE )=38.769 | | 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)=34.734 E(kin)=40.154 temperature=2.799 | | Etotal =53.974 grad(E)=0.221 E(BOND)=36.492 E(ANGL)=39.186 | | E(DIHE)=11.467 E(IMPR)=6.477 E(VDW )=56.566 E(ELEC)=48.220 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1515.642 E(kin)=7182.543 temperature=500.751 | | Etotal =-8698.185 grad(E)=35.070 E(BOND)=2220.082 E(ANGL)=2031.516 | | E(DIHE)=1531.454 E(IMPR)=227.946 E(VDW )=412.200 E(ELEC)=-15173.190 | | E(HARM)=0.000 E(CDIH)=18.923 E(NCS )=0.000 E(NOE )=32.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=574.125 E(kin)=50.918 temperature=3.550 | | Etotal =562.439 grad(E)=0.697 E(BOND)=88.077 E(ANGL)=49.022 | | E(DIHE)=84.804 E(IMPR)=15.211 E(VDW )=120.794 E(ELEC)=373.660 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=7.423 | | 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 583171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1941.412 E(kin)=7215.463 temperature=503.046 | | Etotal =-9156.875 grad(E)=34.621 E(BOND)=2208.871 E(ANGL)=1954.121 | | E(DIHE)=1516.000 E(IMPR)=223.181 E(VDW )=276.475 E(ELEC)=-15377.548 | | E(HARM)=0.000 E(CDIH)=14.584 E(NCS )=0.000 E(NOE )=27.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.503 E(kin)=7170.939 temperature=499.942 | | Etotal =-9130.442 grad(E)=34.610 E(BOND)=2163.184 E(ANGL)=1998.298 | | E(DIHE)=1492.894 E(IMPR)=225.366 E(VDW )=289.880 E(ELEC)=-15347.033 | | E(HARM)=0.000 E(CDIH)=16.596 E(NCS )=0.000 E(NOE )=30.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.105 E(kin)=35.278 temperature=2.459 | | Etotal =37.484 grad(E)=0.216 E(BOND)=28.594 E(ANGL)=26.849 | | E(DIHE)=14.040 E(IMPR)=6.854 E(VDW )=18.211 E(ELEC)=26.969 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1531.494 E(kin)=7182.129 temperature=500.722 | | Etotal =-8713.623 grad(E)=35.054 E(BOND)=2218.050 E(ANGL)=2030.329 | | E(DIHE)=1530.077 E(IMPR)=227.854 E(VDW )=407.832 E(ELEC)=-15179.399 | | E(HARM)=0.000 E(CDIH)=18.840 E(NCS )=0.000 E(NOE )=32.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=569.774 E(kin)=50.489 temperature=3.520 | | Etotal =558.144 grad(E)=0.691 E(BOND)=87.300 E(ANGL)=48.796 | | E(DIHE)=83.624 E(IMPR)=15.001 E(VDW )=120.818 E(ELEC)=368.377 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=7.333 | | 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 581897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2030.027 E(kin)=7183.977 temperature=500.851 | | Etotal =-9214.005 grad(E)=34.108 E(BOND)=2131.085 E(ANGL)=1986.410 | | E(DIHE)=1514.509 E(IMPR)=206.001 E(VDW )=133.561 E(ELEC)=-15233.325 | | E(HARM)=0.000 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=31.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2013.719 E(kin)=7180.253 temperature=500.591 | | Etotal =-9193.972 grad(E)=34.534 E(BOND)=2158.575 E(ANGL)=2004.540 | | E(DIHE)=1489.477 E(IMPR)=209.161 E(VDW )=216.289 E(ELEC)=-15324.260 | | E(HARM)=0.000 E(CDIH)=21.409 E(NCS )=0.000 E(NOE )=30.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.679 E(kin)=39.632 temperature=2.763 | | Etotal =38.632 grad(E)=0.232 E(BOND)=33.788 E(ANGL)=37.131 | | E(DIHE)=17.144 E(IMPR)=6.247 E(VDW )=60.573 E(ELEC)=69.324 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=4.163 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1548.122 E(kin)=7182.064 temperature=500.718 | | Etotal =-8730.187 grad(E)=35.036 E(BOND)=2215.999 E(ANGL)=2029.440 | | E(DIHE)=1528.677 E(IMPR)=227.209 E(VDW )=401.227 E(ELEC)=-15184.394 | | E(HARM)=0.000 E(CDIH)=18.929 E(NCS )=0.000 E(NOE )=32.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=566.755 E(kin)=50.155 temperature=3.497 | | Etotal =555.442 grad(E)=0.687 E(BOND)=86.693 E(ANGL)=48.669 | | E(DIHE)=82.565 E(IMPR)=15.174 E(VDW )=124.265 E(ELEC)=363.162 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=7.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1919.195 E(kin)=7223.144 temperature=503.582 | | Etotal =-9142.339 grad(E)=34.817 E(BOND)=2206.784 E(ANGL)=1973.545 | | E(DIHE)=1501.591 E(IMPR)=215.722 E(VDW )=150.971 E(ELEC)=-15243.640 | | E(HARM)=0.000 E(CDIH)=30.388 E(NCS )=0.000 E(NOE )=22.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1931.670 E(kin)=7161.256 temperature=499.267 | | Etotal =-9092.926 grad(E)=34.662 E(BOND)=2174.064 E(ANGL)=2031.186 | | E(DIHE)=1490.289 E(IMPR)=216.054 E(VDW )=177.301 E(ELEC)=-15233.719 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=31.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.328 E(kin)=46.156 temperature=3.218 | | Etotal =48.443 grad(E)=0.311 E(BOND)=38.393 E(ANGL)=32.186 | | E(DIHE)=11.196 E(IMPR)=5.311 E(VDW )=34.634 E(ELEC)=46.958 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1560.907 E(kin)=7181.371 temperature=500.669 | | Etotal =-8742.278 grad(E)=35.023 E(BOND)=2214.601 E(ANGL)=2029.498 | | E(DIHE)=1527.397 E(IMPR)=226.837 E(VDW )=393.763 E(ELEC)=-15186.038 | | E(HARM)=0.000 E(CDIH)=18.963 E(NCS )=0.000 E(NOE )=32.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=561.512 E(kin)=50.166 temperature=3.497 | | Etotal =550.046 grad(E)=0.681 E(BOND)=85.854 E(ANGL)=48.211 | | E(DIHE)=81.495 E(IMPR)=15.084 E(VDW )=128.774 E(ELEC)=357.271 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=7.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1903.793 E(kin)=7174.159 temperature=500.166 | | Etotal =-9077.952 grad(E)=34.905 E(BOND)=2232.231 E(ANGL)=2003.079 | | E(DIHE)=1469.466 E(IMPR)=214.581 E(VDW )=239.435 E(ELEC)=-15295.961 | | E(HARM)=0.000 E(CDIH)=21.061 E(NCS )=0.000 E(NOE )=38.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.659 E(kin)=7168.383 temperature=499.764 | | Etotal =-9057.042 grad(E)=34.776 E(BOND)=2185.173 E(ANGL)=2033.851 | | E(DIHE)=1483.993 E(IMPR)=215.964 E(VDW )=215.186 E(ELEC)=-15242.323 | | E(HARM)=0.000 E(CDIH)=21.632 E(NCS )=0.000 E(NOE )=29.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.733 E(kin)=36.144 temperature=2.520 | | Etotal =46.513 grad(E)=0.198 E(BOND)=31.128 E(ANGL)=29.967 | | E(DIHE)=8.691 E(IMPR)=4.851 E(VDW )=30.186 E(ELEC)=30.137 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=6.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1571.480 E(kin)=7180.952 temperature=500.640 | | Etotal =-8752.432 grad(E)=35.015 E(BOND)=2213.652 E(ANGL)=2029.639 | | E(DIHE)=1525.997 E(IMPR)=226.487 E(VDW )=388.002 E(ELEC)=-15187.854 | | E(HARM)=0.000 E(CDIH)=19.049 E(NCS )=0.000 E(NOE )=32.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=555.448 E(kin)=49.828 temperature=3.474 | | Etotal =544.016 grad(E)=0.672 E(BOND)=84.802 E(ANGL)=47.738 | | E(DIHE)=80.550 E(IMPR)=14.987 E(VDW )=130.663 E(ELEC)=351.644 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1832.453 E(kin)=7208.678 temperature=502.573 | | Etotal =-9041.131 grad(E)=34.698 E(BOND)=2179.397 E(ANGL)=2003.522 | | E(DIHE)=1473.378 E(IMPR)=218.348 E(VDW )=321.725 E(ELEC)=-15280.568 | | E(HARM)=0.000 E(CDIH)=22.392 E(NCS )=0.000 E(NOE )=20.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1863.058 E(kin)=7163.184 temperature=499.401 | | Etotal =-9026.242 grad(E)=34.862 E(BOND)=2191.581 E(ANGL)=2032.012 | | E(DIHE)=1480.074 E(IMPR)=215.217 E(VDW )=275.822 E(ELEC)=-15261.314 | | E(HARM)=0.000 E(CDIH)=17.143 E(NCS )=0.000 E(NOE )=23.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.377 E(kin)=38.885 temperature=2.711 | | Etotal =50.891 grad(E)=0.247 E(BOND)=36.162 E(ANGL)=30.726 | | E(DIHE)=6.951 E(IMPR)=3.742 E(VDW )=23.249 E(ELEC)=41.611 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=7.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1580.592 E(kin)=7180.396 temperature=500.601 | | Etotal =-8760.988 grad(E)=35.011 E(BOND)=2212.962 E(ANGL)=2029.713 | | E(DIHE)=1524.562 E(IMPR)=226.134 E(VDW )=384.496 E(ELEC)=-15190.149 | | E(HARM)=0.000 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=32.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=549.091 E(kin)=49.619 temperature=3.459 | | Etotal =537.639 grad(E)=0.664 E(BOND)=83.799 E(ANGL)=47.301 | | E(DIHE)=79.693 E(IMPR)=14.896 E(VDW )=130.142 E(ELEC)=346.420 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=7.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1905.261 E(kin)=7107.721 temperature=495.534 | | Etotal =-9012.982 grad(E)=35.025 E(BOND)=2236.128 E(ANGL)=1975.784 | | E(DIHE)=1483.398 E(IMPR)=201.507 E(VDW )=248.361 E(ELEC)=-15204.976 | | E(HARM)=0.000 E(CDIH)=13.173 E(NCS )=0.000 E(NOE )=33.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.104 E(kin)=7179.351 temperature=500.528 | | Etotal =-9035.455 grad(E)=34.834 E(BOND)=2195.543 E(ANGL)=2008.425 | | E(DIHE)=1477.941 E(IMPR)=204.491 E(VDW )=263.822 E(ELEC)=-15237.431 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=33.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.790 E(kin)=36.617 temperature=2.553 | | Etotal =46.055 grad(E)=0.271 E(BOND)=33.019 E(ANGL)=42.353 | | E(DIHE)=6.888 E(IMPR)=5.520 E(VDW )=17.357 E(ELEC)=33.156 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1588.941 E(kin)=7180.365 temperature=500.599 | | Etotal =-8769.305 grad(E)=35.005 E(BOND)=2212.435 E(ANGL)=2029.068 | | E(DIHE)=1523.149 E(IMPR)=225.478 E(VDW )=380.840 E(ELEC)=-15191.582 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=32.345 | | 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 1650 steps ----------------------- | E(kin)+E(total)=542.786 E(kin)=49.276 temperature=3.435 | | Etotal =531.577 grad(E)=0.656 E(BOND)=82.773 E(ANGL)=47.299 | | E(DIHE)=78.891 E(IMPR)=15.161 E(VDW )=129.849 E(ELEC)=341.276 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1872.268 E(kin)=7177.363 temperature=500.390 | | Etotal =-9049.631 grad(E)=34.886 E(BOND)=2169.631 E(ANGL)=2023.002 | | E(DIHE)=1494.061 E(IMPR)=220.947 E(VDW )=239.714 E(ELEC)=-15239.233 | | E(HARM)=0.000 E(CDIH)=15.337 E(NCS )=0.000 E(NOE )=26.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1864.671 E(kin)=7168.883 temperature=499.799 | | Etotal =-9033.554 grad(E)=34.849 E(BOND)=2197.093 E(ANGL)=2008.819 | | E(DIHE)=1473.803 E(IMPR)=204.751 E(VDW )=226.999 E(ELEC)=-15191.958 | | E(HARM)=0.000 E(CDIH)=19.715 E(NCS )=0.000 E(NOE )=27.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.946 E(kin)=40.847 temperature=2.848 | | Etotal =42.818 grad(E)=0.273 E(BOND)=35.247 E(ANGL)=38.494 | | E(DIHE)=10.059 E(IMPR)=9.170 E(VDW )=23.390 E(ELEC)=43.364 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=6.261 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1597.050 E(kin)=7180.027 temperature=500.576 | | Etotal =-8777.077 grad(E)=35.001 E(BOND)=2211.983 E(ANGL)=2028.472 | | E(DIHE)=1521.698 E(IMPR)=224.869 E(VDW )=376.315 E(ELEC)=-15191.593 | | E(HARM)=0.000 E(CDIH)=18.984 E(NCS )=0.000 E(NOE )=32.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=536.783 E(kin)=49.087 temperature=3.422 | | Etotal =525.652 grad(E)=0.649 E(BOND)=81.812 E(ANGL)=47.188 | | E(DIHE)=78.187 E(IMPR)=15.422 E(VDW )=130.601 E(ELEC)=336.302 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=7.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1859.809 E(kin)=7166.084 temperature=499.603 | | Etotal =-9025.894 grad(E)=35.075 E(BOND)=2163.466 E(ANGL)=2056.175 | | E(DIHE)=1467.747 E(IMPR)=218.693 E(VDW )=360.736 E(ELEC)=-15348.496 | | E(HARM)=0.000 E(CDIH)=19.287 E(NCS )=0.000 E(NOE )=36.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.073 E(kin)=7170.062 temperature=499.881 | | Etotal =-9068.135 grad(E)=34.853 E(BOND)=2190.464 E(ANGL)=2014.910 | | E(DIHE)=1485.618 E(IMPR)=214.064 E(VDW )=217.250 E(ELEC)=-15236.278 | | E(HARM)=0.000 E(CDIH)=17.603 E(NCS )=0.000 E(NOE )=28.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.478 E(kin)=41.804 temperature=2.915 | | Etotal =46.422 grad(E)=0.246 E(BOND)=40.368 E(ANGL)=36.429 | | E(DIHE)=11.723 E(IMPR)=5.338 E(VDW )=58.510 E(ELEC)=59.317 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=4.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1605.651 E(kin)=7179.742 temperature=500.556 | | Etotal =-8785.393 grad(E)=34.996 E(BOND)=2211.368 E(ANGL)=2028.085 | | E(DIHE)=1520.667 E(IMPR)=224.560 E(VDW )=371.770 E(ELEC)=-15192.870 | | E(HARM)=0.000 E(CDIH)=18.945 E(NCS )=0.000 E(NOE )=32.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=531.445 E(kin)=48.922 temperature=3.411 | | Etotal =520.412 grad(E)=0.641 E(BOND)=81.002 E(ANGL)=46.969 | | E(DIHE)=77.322 E(IMPR)=15.333 E(VDW )=131.793 E(ELEC)=331.698 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=7.354 | | 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 580157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1906.309 E(kin)=7122.455 temperature=496.562 | | Etotal =-9028.764 grad(E)=35.394 E(BOND)=2180.111 E(ANGL)=2035.859 | | E(DIHE)=1465.558 E(IMPR)=221.473 E(VDW )=274.071 E(ELEC)=-15241.620 | | E(HARM)=0.000 E(CDIH)=14.009 E(NCS )=0.000 E(NOE )=21.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1897.489 E(kin)=7178.334 temperature=500.457 | | Etotal =-9075.823 grad(E)=34.887 E(BOND)=2198.437 E(ANGL)=1997.388 | | E(DIHE)=1459.386 E(IMPR)=227.089 E(VDW )=328.846 E(ELEC)=-15339.077 | | E(HARM)=0.000 E(CDIH)=21.475 E(NCS )=0.000 E(NOE )=30.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.820 E(kin)=41.629 temperature=2.902 | | Etotal =42.575 grad(E)=0.298 E(BOND)=43.974 E(ANGL)=31.464 | | E(DIHE)=8.540 E(IMPR)=10.992 E(VDW )=36.900 E(ELEC)=38.705 | | E(HARM)=0.000 E(CDIH)=5.068 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1613.758 E(kin)=7179.703 temperature=500.553 | | Etotal =-8793.461 grad(E)=34.993 E(BOND)=2211.009 E(ANGL)=2027.232 | | E(DIHE)=1518.965 E(IMPR)=224.630 E(VDW )=370.578 E(ELEC)=-15196.931 | | E(HARM)=0.000 E(CDIH)=19.015 E(NCS )=0.000 E(NOE )=32.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=526.213 E(kin)=48.735 temperature=3.398 | | Etotal =515.397 grad(E)=0.634 E(BOND)=80.233 E(ANGL)=46.880 | | E(DIHE)=76.916 E(IMPR)=15.234 E(VDW )=130.286 E(ELEC)=328.003 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1889.815 E(kin)=7129.471 temperature=497.051 | | Etotal =-9019.286 grad(E)=35.120 E(BOND)=2148.261 E(ANGL)=1995.431 | | E(DIHE)=1494.423 E(IMPR)=220.964 E(VDW )=336.961 E(ELEC)=-15258.068 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=32.303 | | 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)=-1935.702 E(kin)=7168.428 temperature=499.767 | | Etotal =-9104.130 grad(E)=34.875 E(BOND)=2189.902 E(ANGL)=1954.165 | | E(DIHE)=1479.939 E(IMPR)=220.271 E(VDW )=316.784 E(ELEC)=-15312.455 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=30.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.521 E(kin)=38.153 temperature=2.660 | | Etotal =45.551 grad(E)=0.207 E(BOND)=37.228 E(ANGL)=30.113 | | E(DIHE)=7.436 E(IMPR)=4.169 E(VDW )=19.622 E(ELEC)=36.509 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=5.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1622.459 E(kin)=7179.398 temperature=500.532 | | Etotal =-8801.857 grad(E)=34.990 E(BOND)=2210.439 E(ANGL)=2025.257 | | E(DIHE)=1517.910 E(IMPR)=224.513 E(VDW )=369.124 E(ELEC)=-15200.053 | | E(HARM)=0.000 E(CDIH)=18.959 E(NCS )=0.000 E(NOE )=31.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=521.688 E(kin)=48.514 temperature=3.382 | | Etotal =510.929 grad(E)=0.627 E(BOND)=79.451 E(ANGL)=47.992 | | E(DIHE)=76.142 E(IMPR)=15.059 E(VDW )=128.850 E(ELEC)=324.138 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=7.330 | | 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 579016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1889.444 E(kin)=7211.768 temperature=502.788 | | Etotal =-9101.212 grad(E)=34.916 E(BOND)=2168.050 E(ANGL)=1915.211 | | E(DIHE)=1493.138 E(IMPR)=212.632 E(VDW )=211.287 E(ELEC)=-15145.299 | | E(HARM)=0.000 E(CDIH)=16.149 E(NCS )=0.000 E(NOE )=27.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1882.068 E(kin)=7173.993 temperature=500.155 | | Etotal =-9056.061 grad(E)=34.933 E(BOND)=2191.778 E(ANGL)=1950.603 | | E(DIHE)=1485.762 E(IMPR)=218.783 E(VDW )=242.277 E(ELEC)=-15187.422 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=26.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.747 E(kin)=55.914 temperature=3.898 | | Etotal =55.077 grad(E)=0.266 E(BOND)=42.761 E(ANGL)=41.964 | | E(DIHE)=8.069 E(IMPR)=5.607 E(VDW )=36.512 E(ELEC)=50.841 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1629.291 E(kin)=7179.256 temperature=500.522 | | Etotal =-8808.547 grad(E)=34.989 E(BOND)=2209.948 E(ANGL)=2023.293 | | E(DIHE)=1517.064 E(IMPR)=224.362 E(VDW )=365.786 E(ELEC)=-15199.721 | | E(HARM)=0.000 E(CDIH)=18.880 E(NCS )=0.000 E(NOE )=31.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=516.464 E(kin)=48.731 temperature=3.397 | | Etotal =505.880 grad(E)=0.620 E(BOND)=78.762 E(ANGL)=49.313 | | E(DIHE)=75.321 E(IMPR)=14.916 E(VDW )=128.890 E(ELEC)=319.957 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=7.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1833.926 E(kin)=7173.067 temperature=500.090 | | Etotal =-9006.992 grad(E)=34.791 E(BOND)=2198.719 E(ANGL)=1947.742 | | E(DIHE)=1463.866 E(IMPR)=226.213 E(VDW )=248.556 E(ELEC)=-15147.607 | | E(HARM)=0.000 E(CDIH)=22.194 E(NCS )=0.000 E(NOE )=33.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1860.547 E(kin)=7163.407 temperature=499.417 | | Etotal =-9023.955 grad(E)=35.015 E(BOND)=2194.478 E(ANGL)=1975.743 | | E(DIHE)=1478.591 E(IMPR)=221.589 E(VDW )=229.589 E(ELEC)=-15164.818 | | E(HARM)=0.000 E(CDIH)=15.632 E(NCS )=0.000 E(NOE )=25.242 | | 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)=20.445 E(kin)=34.053 temperature=2.374 | | Etotal =37.763 grad(E)=0.258 E(BOND)=43.934 E(ANGL)=29.220 | | E(DIHE)=7.196 E(IMPR)=8.523 E(VDW )=28.039 E(ELEC)=32.105 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=2.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1635.220 E(kin)=7178.850 temperature=500.493 | | Etotal =-8814.070 grad(E)=34.989 E(BOND)=2209.551 E(ANGL)=2022.073 | | E(DIHE)=1516.078 E(IMPR)=224.291 E(VDW )=362.294 E(ELEC)=-15198.826 | | E(HARM)=0.000 E(CDIH)=18.796 E(NCS )=0.000 E(NOE )=31.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=511.119 E(kin)=48.475 temperature=3.380 | | Etotal =500.548 grad(E)=0.614 E(BOND)=78.102 E(ANGL)=49.476 | | E(DIHE)=74.607 E(IMPR)=14.793 E(VDW )=129.114 E(ELEC)=315.918 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1888.369 E(kin)=7163.397 temperature=499.416 | | Etotal =-9051.766 grad(E)=34.902 E(BOND)=2243.376 E(ANGL)=1984.049 | | E(DIHE)=1484.619 E(IMPR)=202.642 E(VDW )=185.303 E(ELEC)=-15199.902 | | E(HARM)=0.000 E(CDIH)=18.815 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1860.135 E(kin)=7178.953 temperature=500.501 | | Etotal =-9039.088 grad(E)=34.974 E(BOND)=2195.069 E(ANGL)=1965.412 | | E(DIHE)=1470.607 E(IMPR)=220.461 E(VDW )=207.160 E(ELEC)=-15141.409 | | E(HARM)=0.000 E(CDIH)=17.271 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 50 steps ----------------------- | E(kin)+E(total)=18.022 E(kin)=37.691 temperature=2.628 | | Etotal =40.406 grad(E)=0.275 E(BOND)=45.039 E(ANGL)=16.447 | | E(DIHE)=11.813 E(IMPR)=9.978 E(VDW )=38.850 E(ELEC)=40.729 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=7.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1640.843 E(kin)=7178.852 temperature=500.494 | | Etotal =-8819.696 grad(E)=34.989 E(BOND)=2209.189 E(ANGL)=2020.657 | | E(DIHE)=1514.941 E(IMPR)=224.195 E(VDW )=358.415 E(ELEC)=-15197.391 | | E(HARM)=0.000 E(CDIH)=18.758 E(NCS )=0.000 E(NOE )=31.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=505.918 E(kin)=48.235 temperature=3.363 | | Etotal =495.540 grad(E)=0.607 E(BOND)=77.480 E(ANGL)=49.716 | | E(DIHE)=74.033 E(IMPR)=14.704 E(VDW )=129.915 E(ELEC)=312.140 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.01291 -0.01033 -0.00666 ang. mom. [amu A/ps] : 97984.51339 64023.48258 284697.81316 kin. ener. [Kcal/mol] : 0.09139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 573503 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)=-730.475 E(kin)=7237.691 temperature=504.596 | | Etotal =-7968.166 grad(E)=34.377 E(BOND)=2199.440 E(ANGL)=2040.782 | | E(DIHE)=2474.365 E(IMPR)=283.699 E(VDW )=185.303 E(ELEC)=-15199.902 | | E(HARM)=0.000 E(CDIH)=18.815 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 | ------------------------------------------------------------------------------- NBONDS: found 573485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-805.998 E(kin)=7183.699 temperature=500.832 | | Etotal =-7989.697 grad(E)=35.170 E(BOND)=2250.138 E(ANGL)=1979.233 | | E(DIHE)=2336.206 E(IMPR)=272.405 E(VDW )=217.499 E(ELEC)=-15095.031 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=37.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-781.075 E(kin)=7181.819 temperature=500.700 | | Etotal =-7962.894 grad(E)=35.663 E(BOND)=2248.888 E(ANGL)=2069.599 | | E(DIHE)=2365.221 E(IMPR)=280.692 E(VDW )=225.607 E(ELEC)=-15201.739 | | E(HARM)=0.000 E(CDIH)=19.075 E(NCS )=0.000 E(NOE )=29.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.513 E(kin)=63.238 temperature=4.409 | | Etotal =83.629 grad(E)=0.526 E(BOND)=33.938 E(ANGL)=50.200 | | E(DIHE)=34.534 E(IMPR)=4.636 E(VDW )=20.971 E(ELEC)=39.040 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=6.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-762.084 E(kin)=7241.675 temperature=504.873 | | Etotal =-8003.759 grad(E)=35.207 E(BOND)=2204.015 E(ANGL)=2050.664 | | E(DIHE)=2305.146 E(IMPR)=260.638 E(VDW )=217.977 E(ELEC)=-15096.531 | | E(HARM)=0.000 E(CDIH)=25.895 E(NCS )=0.000 E(NOE )=28.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-691.014 E(kin)=7168.705 temperature=499.786 | | Etotal =-7859.719 grad(E)=35.644 E(BOND)=2252.416 E(ANGL)=2082.814 | | E(DIHE)=2322.921 E(IMPR)=262.969 E(VDW )=231.973 E(ELEC)=-15057.589 | | E(HARM)=0.000 E(CDIH)=16.332 E(NCS )=0.000 E(NOE )=28.447 | | 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)=58.123 E(kin)=59.080 temperature=4.119 | | Etotal =74.787 grad(E)=0.325 E(BOND)=22.130 E(ANGL)=46.275 | | E(DIHE)=13.339 E(IMPR)=6.515 E(VDW )=26.832 E(ELEC)=22.122 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-736.044 E(kin)=7175.262 temperature=500.243 | | Etotal =-7911.306 grad(E)=35.654 E(BOND)=2250.652 E(ANGL)=2076.206 | | E(DIHE)=2344.071 E(IMPR)=271.830 E(VDW )=228.790 E(ELEC)=-15129.664 | | E(HARM)=0.000 E(CDIH)=17.703 E(NCS )=0.000 E(NOE )=29.104 | | 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 100 steps ----------------------- | E(kin)+E(total)=73.680 E(kin)=61.545 temperature=4.291 | | Etotal =94.630 grad(E)=0.438 E(BOND)=28.703 E(ANGL)=48.728 | | E(DIHE)=33.654 E(IMPR)=10.512 E(VDW )=24.290 E(ELEC)=78.750 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=6.209 | | 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 574163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-852.147 E(kin)=7141.175 temperature=497.867 | | Etotal =-7993.322 grad(E)=35.548 E(BOND)=2225.739 E(ANGL)=2088.698 | | E(DIHE)=2300.780 E(IMPR)=277.349 E(VDW )=308.647 E(ELEC)=-15239.450 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=27.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-820.091 E(kin)=7181.131 temperature=500.652 | | Etotal =-8001.221 grad(E)=35.412 E(BOND)=2232.234 E(ANGL)=2051.216 | | E(DIHE)=2310.264 E(IMPR)=266.000 E(VDW )=233.609 E(ELEC)=-15140.251 | | E(HARM)=0.000 E(CDIH)=16.143 E(NCS )=0.000 E(NOE )=29.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.766 E(kin)=43.177 temperature=3.010 | | Etotal =51.386 grad(E)=0.324 E(BOND)=26.199 E(ANGL)=43.652 | | E(DIHE)=5.748 E(IMPR)=8.607 E(VDW )=55.290 E(ELEC)=71.017 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=3.338 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-764.060 E(kin)=7177.218 temperature=500.380 | | Etotal =-7941.278 grad(E)=35.573 E(BOND)=2244.513 E(ANGL)=2067.876 | | E(DIHE)=2332.802 E(IMPR)=269.887 E(VDW )=230.396 E(ELEC)=-15133.193 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=29.258 | | 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 150 steps ----------------------- | E(kin)+E(total)=74.625 E(kin)=56.163 temperature=3.916 | | Etotal =92.987 grad(E)=0.419 E(BOND)=29.213 E(ANGL)=48.548 | | E(DIHE)=31.938 E(IMPR)=10.291 E(VDW )=37.650 E(ELEC)=76.423 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=5.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-882.242 E(kin)=7050.764 temperature=491.564 | | Etotal =-7933.006 grad(E)=35.575 E(BOND)=2227.805 E(ANGL)=2147.311 | | E(DIHE)=2293.510 E(IMPR)=278.341 E(VDW )=344.583 E(ELEC)=-15271.901 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=39.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-924.131 E(kin)=7172.887 temperature=500.078 | | Etotal =-8097.018 grad(E)=35.365 E(BOND)=2229.352 E(ANGL)=2022.122 | | E(DIHE)=2307.767 E(IMPR)=269.769 E(VDW )=357.026 E(ELEC)=-15333.782 | | E(HARM)=0.000 E(CDIH)=15.919 E(NCS )=0.000 E(NOE )=34.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.499 E(kin)=60.899 temperature=4.246 | | Etotal =66.401 grad(E)=0.371 E(BOND)=37.036 E(ANGL)=51.610 | | E(DIHE)=12.369 E(IMPR)=3.943 E(VDW )=19.945 E(ELEC)=39.919 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=3.896 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-804.078 E(kin)=7176.135 temperature=500.304 | | Etotal =-7980.213 grad(E)=35.521 E(BOND)=2240.723 E(ANGL)=2056.438 | | E(DIHE)=2326.543 E(IMPR)=269.857 E(VDW )=262.054 E(ELEC)=-15183.340 | | E(HARM)=0.000 E(CDIH)=16.867 E(NCS )=0.000 E(NOE )=30.645 | | 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)=96.509 E(kin)=57.414 temperature=4.003 | | Etotal =110.159 grad(E)=0.418 E(BOND)=32.032 E(ANGL)=53.161 | | E(DIHE)=30.345 E(IMPR)=9.128 E(VDW )=64.569 E(ELEC)=111.009 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=5.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.02182 0.07126 -0.05884 ang. mom. [amu A/ps] : -35874.11943 -32753.84032 -7095.61630 kin. ener. [Kcal/mol] : 2.59239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1048.351 E(kin)=6755.223 temperature=470.959 | | Etotal =-7803.575 grad(E)=35.110 E(BOND)=2183.846 E(ANGL)=2209.365 | | E(DIHE)=2293.510 E(IMPR)=389.677 E(VDW )=344.583 E(ELEC)=-15271.901 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=39.931 | | 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 575693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1551.260 E(kin)=6859.790 temperature=478.249 | | Etotal =-8411.050 grad(E)=34.046 E(BOND)=2078.810 E(ANGL)=1881.584 | | E(DIHE)=2283.320 E(IMPR)=297.201 E(VDW )=258.193 E(ELEC)=-15263.308 | | E(HARM)=0.000 E(CDIH)=25.054 E(NCS )=0.000 E(NOE )=28.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1347.517 E(kin)=6876.941 temperature=479.445 | | Etotal =-8224.457 grad(E)=34.475 E(BOND)=2156.283 E(ANGL)=1967.211 | | E(DIHE)=2288.042 E(IMPR)=313.159 E(VDW )=341.830 E(ELEC)=-15339.055 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=29.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.240 E(kin)=51.226 temperature=3.571 | | Etotal =135.980 grad(E)=0.304 E(BOND)=44.587 E(ANGL)=65.846 | | E(DIHE)=5.936 E(IMPR)=23.169 E(VDW )=37.634 E(ELEC)=31.098 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1662.658 E(kin)=6894.364 temperature=480.660 | | Etotal =-8557.022 grad(E)=33.327 E(BOND)=2072.601 E(ANGL)=1876.185 | | E(DIHE)=2296.648 E(IMPR)=302.885 E(VDW )=256.726 E(ELEC)=-15412.938 | | E(HARM)=0.000 E(CDIH)=18.954 E(NCS )=0.000 E(NOE )=31.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1595.271 E(kin)=6826.220 temperature=475.909 | | Etotal =-8421.491 grad(E)=34.123 E(BOND)=2119.236 E(ANGL)=1925.043 | | E(DIHE)=2284.176 E(IMPR)=295.112 E(VDW )=278.356 E(ELEC)=-15373.609 | | E(HARM)=0.000 E(CDIH)=17.458 E(NCS )=0.000 E(NOE )=32.737 | | 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)=30.294 E(kin)=40.968 temperature=2.856 | | Etotal =55.313 grad(E)=0.368 E(BOND)=40.485 E(ANGL)=39.216 | | E(DIHE)=8.177 E(IMPR)=6.950 E(VDW )=29.827 E(ELEC)=49.211 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1471.394 E(kin)=6851.580 temperature=477.677 | | Etotal =-8322.974 grad(E)=34.299 E(BOND)=2137.759 E(ANGL)=1946.127 | | E(DIHE)=2286.109 E(IMPR)=304.135 E(VDW )=310.093 E(ELEC)=-15356.332 | | E(HARM)=0.000 E(CDIH)=17.868 E(NCS )=0.000 E(NOE )=31.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.969 E(kin)=52.862 temperature=3.685 | | Etotal =143.111 grad(E)=0.380 E(BOND)=46.440 E(ANGL)=58.149 | | E(DIHE)=7.402 E(IMPR)=19.338 E(VDW )=46.478 E(ELEC)=44.642 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=4.618 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1593.920 E(kin)=6841.404 temperature=476.967 | | Etotal =-8435.323 grad(E)=33.942 E(BOND)=2135.192 E(ANGL)=1868.241 | | E(DIHE)=2278.599 E(IMPR)=314.176 E(VDW )=233.777 E(ELEC)=-15309.961 | | E(HARM)=0.000 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=28.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1661.021 E(kin)=6804.645 temperature=474.405 | | Etotal =-8465.666 grad(E)=34.075 E(BOND)=2119.712 E(ANGL)=1915.655 | | E(DIHE)=2285.975 E(IMPR)=299.594 E(VDW )=278.914 E(ELEC)=-15412.576 | | E(HARM)=0.000 E(CDIH)=14.789 E(NCS )=0.000 E(NOE )=32.273 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.937 E(kin)=51.090 temperature=3.562 | | Etotal =64.404 grad(E)=0.503 E(BOND)=36.023 E(ANGL)=33.788 | | E(DIHE)=9.124 E(IMPR)=10.579 E(VDW )=19.973 E(ELEC)=38.852 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=3.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1534.603 E(kin)=6835.935 temperature=476.586 | | Etotal =-8370.538 grad(E)=34.224 E(BOND)=2131.744 E(ANGL)=1935.970 | | E(DIHE)=2286.064 E(IMPR)=302.622 E(VDW )=299.700 E(ELEC)=-15375.080 | | E(HARM)=0.000 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=31.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.140 E(kin)=56.767 temperature=3.958 | | Etotal =139.861 grad(E)=0.438 E(BOND)=44.076 E(ANGL)=53.302 | | E(DIHE)=8.017 E(IMPR)=17.065 E(VDW )=42.298 E(ELEC)=50.346 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=4.383 | | 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 577769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1507.338 E(kin)=6786.876 temperature=473.166 | | Etotal =-8294.215 grad(E)=34.342 E(BOND)=2121.762 E(ANGL)=1941.223 | | E(DIHE)=2302.412 E(IMPR)=314.433 E(VDW )=237.525 E(ELEC)=-15268.509 | | E(HARM)=0.000 E(CDIH)=25.857 E(NCS )=0.000 E(NOE )=31.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1524.676 E(kin)=6801.860 temperature=474.211 | | Etotal =-8326.537 grad(E)=34.255 E(BOND)=2134.192 E(ANGL)=1941.479 | | E(DIHE)=2297.487 E(IMPR)=309.493 E(VDW )=241.420 E(ELEC)=-15300.207 | | E(HARM)=0.000 E(CDIH)=19.056 E(NCS )=0.000 E(NOE )=30.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.087 E(kin)=37.994 temperature=2.649 | | Etotal =42.186 grad(E)=0.362 E(BOND)=38.646 E(ANGL)=35.584 | | E(DIHE)=11.091 E(IMPR)=14.917 E(VDW )=49.614 E(ELEC)=56.937 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=4.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1532.121 E(kin)=6827.416 temperature=475.992 | | Etotal =-8359.538 grad(E)=34.232 E(BOND)=2132.356 E(ANGL)=1937.347 | | E(DIHE)=2288.920 E(IMPR)=304.340 E(VDW )=285.130 E(ELEC)=-15356.362 | | E(HARM)=0.000 E(CDIH)=17.395 E(NCS )=0.000 E(NOE )=31.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.045 E(kin)=54.731 temperature=3.816 | | Etotal =124.414 grad(E)=0.420 E(BOND)=42.796 E(ANGL)=49.528 | | E(DIHE)=10.170 E(IMPR)=16.819 E(VDW )=50.932 E(ELEC)=61.340 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.00966 0.06422 -0.02986 ang. mom. [amu A/ps] :-133498.87861 -57799.97889 308879.76281 kin. ener. [Kcal/mol] : 1.46881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1668.516 E(kin)=6485.634 temperature=452.164 | | Etotal =-8154.150 grad(E)=33.945 E(BOND)=2080.144 E(ANGL)=1997.132 | | E(DIHE)=2302.412 E(IMPR)=440.206 E(VDW )=237.525 E(ELEC)=-15268.509 | | E(HARM)=0.000 E(CDIH)=25.857 E(NCS )=0.000 E(NOE )=31.083 | | 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 578558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2251.576 E(kin)=6428.511 temperature=448.181 | | Etotal =-8680.087 grad(E)=33.329 E(BOND)=2050.537 E(ANGL)=1790.756 | | E(DIHE)=2275.591 E(IMPR)=331.197 E(VDW )=238.599 E(ELEC)=-15403.713 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=23.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.401 E(kin)=6525.367 temperature=454.934 | | Etotal =-8534.768 grad(E)=33.369 E(BOND)=2067.621 E(ANGL)=1840.520 | | E(DIHE)=2303.319 E(IMPR)=363.277 E(VDW )=226.596 E(ELEC)=-15382.448 | | E(HARM)=0.000 E(CDIH)=18.235 E(NCS )=0.000 E(NOE )=28.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.872 E(kin)=57.558 temperature=4.013 | | Etotal =137.335 grad(E)=0.361 E(BOND)=35.670 E(ANGL)=55.389 | | E(DIHE)=12.210 E(IMPR)=25.477 E(VDW )=18.979 E(ELEC)=43.166 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=4.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2374.971 E(kin)=6448.860 temperature=449.600 | | Etotal =-8823.832 grad(E)=32.764 E(BOND)=2022.173 E(ANGL)=1747.267 | | E(DIHE)=2266.797 E(IMPR)=313.523 E(VDW )=267.706 E(ELEC)=-15497.337 | | E(HARM)=0.000 E(CDIH)=24.310 E(NCS )=0.000 E(NOE )=31.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2309.555 E(kin)=6468.752 temperature=450.987 | | Etotal =-8778.307 grad(E)=33.040 E(BOND)=2043.034 E(ANGL)=1779.096 | | E(DIHE)=2279.075 E(IMPR)=311.669 E(VDW )=258.803 E(ELEC)=-15500.467 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=32.590 | | 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)=52.807 E(kin)=36.581 temperature=2.550 | | Etotal =61.785 grad(E)=0.202 E(BOND)=34.398 E(ANGL)=35.327 | | E(DIHE)=7.644 E(IMPR)=10.760 E(VDW )=14.438 E(ELEC)=30.818 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=5.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2159.478 E(kin)=6497.060 temperature=452.961 | | Etotal =-8656.537 grad(E)=33.204 E(BOND)=2055.327 E(ANGL)=1809.808 | | E(DIHE)=2291.197 E(IMPR)=337.473 E(VDW )=242.699 E(ELEC)=-15441.457 | | E(HARM)=0.000 E(CDIH)=18.064 E(NCS )=0.000 E(NOE )=30.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.909 E(kin)=55.918 temperature=3.898 | | Etotal =161.762 grad(E)=0.336 E(BOND)=37.134 E(ANGL)=55.688 | | E(DIHE)=15.833 E(IMPR)=32.377 E(VDW )=23.317 E(ELEC)=69.919 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=5.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2413.966 E(kin)=6469.560 temperature=451.043 | | Etotal =-8883.526 grad(E)=32.918 E(BOND)=1987.323 E(ANGL)=1794.765 | | E(DIHE)=2283.491 E(IMPR)=340.672 E(VDW )=320.119 E(ELEC)=-15655.895 | | E(HARM)=0.000 E(CDIH)=14.342 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)=-2341.120 E(kin)=6460.896 temperature=450.439 | | Etotal =-8802.016 grad(E)=33.019 E(BOND)=2031.849 E(ANGL)=1778.242 | | E(DIHE)=2274.610 E(IMPR)=323.492 E(VDW )=310.158 E(ELEC)=-15567.014 | | E(HARM)=0.000 E(CDIH)=16.567 E(NCS )=0.000 E(NOE )=30.079 | | 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)=30.351 E(kin)=37.610 temperature=2.622 | | Etotal =52.537 grad(E)=0.240 E(BOND)=34.492 E(ANGL)=26.910 | | E(DIHE)=9.257 E(IMPR)=8.305 E(VDW )=26.941 E(ELEC)=54.232 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=3.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2220.025 E(kin)=6485.005 temperature=452.120 | | Etotal =-8705.030 grad(E)=33.143 E(BOND)=2047.501 E(ANGL)=1799.286 | | E(DIHE)=2285.668 E(IMPR)=332.812 E(VDW )=265.186 E(ELEC)=-15483.310 | | E(HARM)=0.000 E(CDIH)=17.565 E(NCS )=0.000 E(NOE )=30.261 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.996 E(kin)=53.354 temperature=3.720 | | Etotal =151.881 grad(E)=0.319 E(BOND)=37.926 E(ANGL)=50.302 | | E(DIHE)=16.026 E(IMPR)=27.664 E(VDW )=40.195 E(ELEC)=87.993 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=5.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2463.064 E(kin)=6353.566 temperature=442.956 | | Etotal =-8816.630 grad(E)=33.294 E(BOND)=2057.424 E(ANGL)=1755.256 | | E(DIHE)=2274.875 E(IMPR)=321.713 E(VDW )=324.964 E(ELEC)=-15606.118 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=34.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2485.427 E(kin)=6458.456 temperature=450.269 | | Etotal =-8943.883 grad(E)=32.804 E(BOND)=2019.776 E(ANGL)=1770.169 | | E(DIHE)=2271.821 E(IMPR)=319.933 E(VDW )=319.933 E(ELEC)=-15694.819 | | E(HARM)=0.000 E(CDIH)=16.467 E(NCS )=0.000 E(NOE )=32.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.726 E(kin)=38.585 temperature=2.690 | | Etotal =43.532 grad(E)=0.212 E(BOND)=32.291 E(ANGL)=28.348 | | E(DIHE)=7.922 E(IMPR)=10.789 E(VDW )=8.980 E(ELEC)=41.991 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=6.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2286.376 E(kin)=6478.368 temperature=451.657 | | Etotal =-8764.743 grad(E)=33.058 E(BOND)=2040.570 E(ANGL)=1792.007 | | E(DIHE)=2282.206 E(IMPR)=329.592 E(VDW )=278.873 E(ELEC)=-15536.187 | | E(HARM)=0.000 E(CDIH)=17.291 E(NCS )=0.000 E(NOE )=30.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.969 E(kin)=51.375 temperature=3.582 | | Etotal =168.735 grad(E)=0.330 E(BOND)=38.517 E(ANGL)=47.514 | | E(DIHE)=15.629 E(IMPR)=25.183 E(VDW )=42.354 E(ELEC)=120.979 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=5.543 | | 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] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.09636 0.03115 -0.03354 ang. mom. [amu A/ps] : 259495.46788-149974.37183-118218.69488 kin. ener. [Kcal/mol] : 3.27210 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2533.676 E(kin)=6144.232 temperature=428.362 | | Etotal =-8677.908 grad(E)=33.002 E(BOND)=2018.007 E(ANGL)=1804.709 | | E(DIHE)=2274.875 E(IMPR)=450.399 E(VDW )=324.964 E(ELEC)=-15606.118 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=34.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3024.320 E(kin)=6025.419 temperature=420.079 | | Etotal =-9049.739 grad(E)=32.993 E(BOND)=2008.880 E(ANGL)=1764.926 | | E(DIHE)=2283.023 E(IMPR)=363.634 E(VDW )=295.079 E(ELEC)=-15806.478 | | E(HARM)=0.000 E(CDIH)=13.312 E(NCS )=0.000 E(NOE )=27.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.149 E(kin)=6154.690 temperature=429.091 | | Etotal =-8977.839 grad(E)=32.735 E(BOND)=2019.628 E(ANGL)=1764.053 | | E(DIHE)=2272.250 E(IMPR)=377.983 E(VDW )=345.191 E(ELEC)=-15798.946 | | E(HARM)=0.000 E(CDIH)=12.968 E(NCS )=0.000 E(NOE )=29.034 | | 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)=171.853 E(kin)=44.952 temperature=3.134 | | Etotal =157.610 grad(E)=0.347 E(BOND)=42.557 E(ANGL)=31.360 | | E(DIHE)=9.156 E(IMPR)=22.657 E(VDW )=29.233 E(ELEC)=81.581 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3083.329 E(kin)=6117.282 temperature=426.483 | | Etotal =-9200.612 grad(E)=31.925 E(BOND)=1907.731 E(ANGL)=1735.160 | | E(DIHE)=2275.382 E(IMPR)=348.377 E(VDW )=306.722 E(ELEC)=-15821.430 | | E(HARM)=0.000 E(CDIH)=17.159 E(NCS )=0.000 E(NOE )=30.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3055.431 E(kin)=6103.599 temperature=425.529 | | Etotal =-9159.031 grad(E)=32.432 E(BOND)=1985.825 E(ANGL)=1728.982 | | E(DIHE)=2271.156 E(IMPR)=336.065 E(VDW )=292.914 E(ELEC)=-15822.768 | | E(HARM)=0.000 E(CDIH)=16.675 E(NCS )=0.000 E(NOE )=32.122 | | 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)=32.353 E(kin)=40.749 temperature=2.841 | | Etotal =49.076 grad(E)=0.289 E(BOND)=41.532 E(ANGL)=31.872 | | E(DIHE)=8.323 E(IMPR)=14.181 E(VDW )=21.575 E(ELEC)=39.993 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=3.682 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2939.290 E(kin)=6129.145 temperature=427.310 | | Etotal =-9068.435 grad(E)=32.583 E(BOND)=2002.726 E(ANGL)=1746.517 | | E(DIHE)=2271.703 E(IMPR)=357.024 E(VDW )=319.052 E(ELEC)=-15810.857 | | E(HARM)=0.000 E(CDIH)=14.822 E(NCS )=0.000 E(NOE )=30.578 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.644 E(kin)=49.932 temperature=3.481 | | Etotal =147.757 grad(E)=0.354 E(BOND)=45.317 E(ANGL)=36.155 | | E(DIHE)=8.766 E(IMPR)=28.223 E(VDW )=36.651 E(ELEC)=65.340 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3104.816 E(kin)=6057.092 temperature=422.287 | | Etotal =-9161.908 grad(E)=32.725 E(BOND)=1995.292 E(ANGL)=1720.825 | | E(DIHE)=2288.836 E(IMPR)=334.923 E(VDW )=279.266 E(ELEC)=-15824.392 | | E(HARM)=0.000 E(CDIH)=16.410 E(NCS )=0.000 E(NOE )=26.933 | | 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)=-3108.955 E(kin)=6099.087 temperature=425.215 | | Etotal =-9208.042 grad(E)=32.314 E(BOND)=1978.162 E(ANGL)=1737.624 | | E(DIHE)=2282.734 E(IMPR)=321.467 E(VDW )=263.456 E(ELEC)=-15838.078 | | E(HARM)=0.000 E(CDIH)=15.409 E(NCS )=0.000 E(NOE )=31.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.623 E(kin)=48.256 temperature=3.364 | | Etotal =55.677 grad(E)=0.273 E(BOND)=41.108 E(ANGL)=31.636 | | E(DIHE)=6.937 E(IMPR)=23.694 E(VDW )=18.024 E(ELEC)=29.993 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=3.990 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2995.845 E(kin)=6119.126 temperature=426.612 | | Etotal =-9114.971 grad(E)=32.494 E(BOND)=1994.538 E(ANGL)=1743.553 | | E(DIHE)=2275.380 E(IMPR)=345.172 E(VDW )=300.520 E(ELEC)=-15819.931 | | E(HARM)=0.000 E(CDIH)=15.017 E(NCS )=0.000 E(NOE )=30.779 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.263 E(kin)=51.372 temperature=3.582 | | Etotal =141.136 grad(E)=0.353 E(BOND)=45.459 E(ANGL)=34.966 | | E(DIHE)=9.712 E(IMPR)=31.608 E(VDW )=41.118 E(ELEC)=57.539 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=3.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3080.670 E(kin)=6132.597 temperature=427.551 | | Etotal =-9213.268 grad(E)=32.386 E(BOND)=1911.781 E(ANGL)=1769.755 | | E(DIHE)=2292.552 E(IMPR)=349.151 E(VDW )=370.802 E(ELEC)=-15942.873 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=27.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3094.621 E(kin)=6094.738 temperature=424.912 | | Etotal =-9189.359 grad(E)=32.278 E(BOND)=1981.251 E(ANGL)=1738.112 | | E(DIHE)=2295.054 E(IMPR)=340.124 E(VDW )=303.997 E(ELEC)=-15890.698 | | E(HARM)=0.000 E(CDIH)=16.402 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 50 steps ----------------------- | E(kin)+E(total)=24.001 E(kin)=43.972 temperature=3.066 | | Etotal =46.380 grad(E)=0.227 E(BOND)=39.913 E(ANGL)=33.725 | | E(DIHE)=8.183 E(IMPR)=8.905 E(VDW )=21.955 E(ELEC)=36.816 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=2.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3020.539 E(kin)=6113.029 temperature=426.187 | | Etotal =-9133.568 grad(E)=32.440 E(BOND)=1991.216 E(ANGL)=1742.193 | | E(DIHE)=2280.299 E(IMPR)=343.910 E(VDW )=301.389 E(ELEC)=-15837.622 | | E(HARM)=0.000 E(CDIH)=15.364 E(NCS )=0.000 E(NOE )=29.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.553 E(kin)=50.737 temperature=3.537 | | Etotal =128.510 grad(E)=0.339 E(BOND)=44.511 E(ANGL)=34.740 | | E(DIHE)=12.651 E(IMPR)=27.819 E(VDW )=37.293 E(ELEC)=61.326 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=3.818 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.05715 0.00261 0.01651 ang. mom. [amu A/ps] : 184147.79434 144509.77703-166732.70052 kin. ener. [Kcal/mol] : 1.01939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3304.750 E(kin)=5749.613 temperature=400.850 | | Etotal =-9054.363 grad(E)=32.207 E(BOND)=1877.457 E(ANGL)=1823.323 | | E(DIHE)=2292.552 E(IMPR)=488.812 E(VDW )=370.802 E(ELEC)=-15942.873 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=27.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3833.913 E(kin)=5779.582 temperature=402.940 | | Etotal =-9613.495 grad(E)=31.287 E(BOND)=1852.503 E(ANGL)=1610.566 | | E(DIHE)=2271.197 E(IMPR)=335.476 E(VDW )=341.727 E(ELEC)=-16065.783 | | E(HARM)=0.000 E(CDIH)=13.048 E(NCS )=0.000 E(NOE )=27.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3647.562 E(kin)=5803.380 temperature=404.599 | | Etotal =-9450.943 grad(E)=31.488 E(BOND)=1902.339 E(ANGL)=1637.759 | | E(DIHE)=2290.749 E(IMPR)=378.383 E(VDW )=336.051 E(ELEC)=-16040.116 | | E(HARM)=0.000 E(CDIH)=16.103 E(NCS )=0.000 E(NOE )=27.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.302 E(kin)=61.060 temperature=4.257 | | Etotal =136.453 grad(E)=0.308 E(BOND)=55.218 E(ANGL)=38.378 | | E(DIHE)=12.179 E(IMPR)=35.408 E(VDW )=9.210 E(ELEC)=41.204 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=2.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3946.976 E(kin)=5852.481 temperature=408.022 | | Etotal =-9799.457 grad(E)=30.625 E(BOND)=1788.867 E(ANGL)=1555.647 | | E(DIHE)=2263.428 E(IMPR)=316.925 E(VDW )=259.619 E(ELEC)=-16038.037 | | E(HARM)=0.000 E(CDIH)=15.361 E(NCS )=0.000 E(NOE )=38.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3917.010 E(kin)=5751.834 temperature=401.005 | | Etotal =-9668.844 grad(E)=31.105 E(BOND)=1875.372 E(ANGL)=1603.340 | | E(DIHE)=2276.912 E(IMPR)=326.280 E(VDW )=310.853 E(ELEC)=-16106.306 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=29.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.622 E(kin)=46.258 temperature=3.225 | | Etotal =47.557 grad(E)=0.295 E(BOND)=45.822 E(ANGL)=32.253 | | E(DIHE)=6.356 E(IMPR)=15.147 E(VDW )=42.462 E(ELEC)=45.231 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=4.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3782.286 E(kin)=5777.607 temperature=402.802 | | Etotal =-9559.893 grad(E)=31.296 E(BOND)=1888.856 E(ANGL)=1620.550 | | E(DIHE)=2283.831 E(IMPR)=352.332 E(VDW )=323.452 E(ELEC)=-16073.211 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=28.779 | | 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 100 steps ----------------------- | E(kin)+E(total)=177.522 E(kin)=59.986 temperature=4.182 | | Etotal =149.368 grad(E)=0.357 E(BOND)=52.499 E(ANGL)=39.405 | | E(DIHE)=11.926 E(IMPR)=37.686 E(VDW )=33.207 E(ELEC)=54.471 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=3.651 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4076.297 E(kin)=5787.302 temperature=403.478 | | Etotal =-9863.599 grad(E)=30.695 E(BOND)=1827.083 E(ANGL)=1579.919 | | E(DIHE)=2254.475 E(IMPR)=342.636 E(VDW )=338.977 E(ELEC)=-16243.473 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=30.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4012.836 E(kin)=5752.387 temperature=401.044 | | Etotal =-9765.223 grad(E)=30.991 E(BOND)=1871.003 E(ANGL)=1582.320 | | E(DIHE)=2257.188 E(IMPR)=339.241 E(VDW )=342.658 E(ELEC)=-16204.369 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=31.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.227 E(kin)=33.439 temperature=2.331 | | Etotal =43.764 grad(E)=0.207 E(BOND)=42.317 E(ANGL)=25.730 | | E(DIHE)=9.482 E(IMPR)=17.247 E(VDW )=29.772 E(ELEC)=51.779 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=5.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3859.136 E(kin)=5769.201 temperature=402.216 | | Etotal =-9628.336 grad(E)=31.195 E(BOND)=1882.905 E(ANGL)=1607.806 | | E(DIHE)=2274.950 E(IMPR)=347.968 E(VDW )=329.854 E(ELEC)=-16116.930 | | E(HARM)=0.000 E(CDIH)=15.267 E(NCS )=0.000 E(NOE )=29.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.798 E(kin)=53.972 temperature=3.763 | | Etotal =157.738 grad(E)=0.346 E(BOND)=50.051 E(ANGL)=39.757 | | E(DIHE)=16.809 E(IMPR)=32.925 E(VDW )=33.355 E(ELEC)=81.820 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=4.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4124.733 E(kin)=5711.467 temperature=398.191 | | Etotal =-9836.200 grad(E)=30.815 E(BOND)=1819.466 E(ANGL)=1643.562 | | E(DIHE)=2257.279 E(IMPR)=341.638 E(VDW )=449.905 E(ELEC)=-16403.087 | | E(HARM)=0.000 E(CDIH)=19.107 E(NCS )=0.000 E(NOE )=35.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4104.161 E(kin)=5741.298 temperature=400.271 | | Etotal =-9845.459 grad(E)=30.865 E(BOND)=1866.769 E(ANGL)=1574.791 | | E(DIHE)=2266.980 E(IMPR)=343.073 E(VDW )=446.447 E(ELEC)=-16387.442 | | E(HARM)=0.000 E(CDIH)=15.487 E(NCS )=0.000 E(NOE )=28.436 | | 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)=16.695 E(kin)=30.050 temperature=2.095 | | Etotal =31.549 grad(E)=0.168 E(BOND)=31.314 E(ANGL)=32.352 | | E(DIHE)=9.373 E(IMPR)=11.526 E(VDW )=58.640 E(ELEC)=63.178 | | E(HARM)=0.000 E(CDIH)=4.772 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3920.392 E(kin)=5762.225 temperature=401.730 | | Etotal =-9682.617 grad(E)=31.112 E(BOND)=1878.871 E(ANGL)=1599.552 | | E(DIHE)=2272.957 E(IMPR)=346.744 E(VDW )=359.002 E(ELEC)=-16184.558 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=29.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.038 E(kin)=50.561 temperature=3.525 | | Etotal =166.580 grad(E)=0.343 E(BOND)=46.614 E(ANGL)=40.639 | | E(DIHE)=15.677 E(IMPR)=29.168 E(VDW )=65.138 E(ELEC)=140.497 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=4.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.02530 0.02353 0.02898 ang. mom. [amu A/ps] : 109550.77135 378432.91411 95787.04793 kin. ener. [Kcal/mol] : 0.58463 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4282.848 E(kin)=5400.585 temperature=376.517 | | Etotal =-9683.433 grad(E)=30.711 E(BOND)=1785.650 E(ANGL)=1693.491 | | E(DIHE)=2257.279 E(IMPR)=478.293 E(VDW )=449.905 E(ELEC)=-16403.087 | | E(HARM)=0.000 E(CDIH)=19.107 E(NCS )=0.000 E(NOE )=35.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4741.238 E(kin)=5469.445 temperature=381.318 | | Etotal =-10210.683 grad(E)=29.655 E(BOND)=1754.221 E(ANGL)=1542.218 | | E(DIHE)=2254.437 E(IMPR)=364.447 E(VDW )=335.444 E(ELEC)=-16504.361 | | E(HARM)=0.000 E(CDIH)=12.176 E(NCS )=0.000 E(NOE )=30.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4541.134 E(kin)=5436.561 temperature=379.025 | | Etotal =-9977.695 grad(E)=30.515 E(BOND)=1831.227 E(ANGL)=1568.147 | | E(DIHE)=2277.773 E(IMPR)=388.734 E(VDW )=407.213 E(ELEC)=-16498.977 | | E(HARM)=0.000 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=32.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.801 E(kin)=41.648 temperature=2.904 | | Etotal =131.547 grad(E)=0.350 E(BOND)=42.847 E(ANGL)=39.804 | | E(DIHE)=8.979 E(IMPR)=24.951 E(VDW )=46.081 E(ELEC)=41.862 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=3.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4806.487 E(kin)=5425.753 temperature=378.271 | | Etotal =-10232.240 grad(E)=30.217 E(BOND)=1799.029 E(ANGL)=1522.948 | | E(DIHE)=2281.380 E(IMPR)=298.192 E(VDW )=431.900 E(ELEC)=-16622.914 | | E(HARM)=0.000 E(CDIH)=26.522 E(NCS )=0.000 E(NOE )=30.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4787.747 E(kin)=5386.803 temperature=375.556 | | Etotal =-10174.549 grad(E)=30.163 E(BOND)=1809.494 E(ANGL)=1528.863 | | E(DIHE)=2270.488 E(IMPR)=341.513 E(VDW )=395.961 E(ELEC)=-16564.517 | | E(HARM)=0.000 E(CDIH)=14.589 E(NCS )=0.000 E(NOE )=29.059 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.121 E(kin)=41.683 temperature=2.906 | | Etotal =48.546 grad(E)=0.302 E(BOND)=38.047 E(ANGL)=34.265 | | E(DIHE)=8.572 E(IMPR)=19.596 E(VDW )=30.651 E(ELEC)=48.644 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=3.449 | | 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)=-4664.440 E(kin)=5411.682 temperature=377.290 | | Etotal =-10076.122 grad(E)=30.339 E(BOND)=1820.361 E(ANGL)=1548.505 | | E(DIHE)=2274.130 E(IMPR)=365.124 E(VDW )=401.587 E(ELEC)=-16531.747 | | E(HARM)=0.000 E(CDIH)=14.994 E(NCS )=0.000 E(NOE )=30.925 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.469 E(kin)=48.528 temperature=3.383 | | Etotal =139.709 grad(E)=0.371 E(BOND)=41.950 E(ANGL)=42.012 | | E(DIHE)=9.504 E(IMPR)=32.569 E(VDW )=39.536 E(ELEC)=55.975 | | E(HARM)=0.000 E(CDIH)=4.177 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 | ------------------------------------------------------------------------------- NBONDS: found 593693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4964.809 E(kin)=5382.980 temperature=375.289 | | Etotal =-10347.789 grad(E)=29.888 E(BOND)=1742.344 E(ANGL)=1528.356 | | E(DIHE)=2263.034 E(IMPR)=331.724 E(VDW )=466.314 E(ELEC)=-16738.172 | | E(HARM)=0.000 E(CDIH)=24.790 E(NCS )=0.000 E(NOE )=33.821 | | 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)=-4899.657 E(kin)=5397.251 temperature=376.284 | | Etotal =-10296.908 grad(E)=29.992 E(BOND)=1787.186 E(ANGL)=1516.911 | | E(DIHE)=2278.144 E(IMPR)=324.504 E(VDW )=452.276 E(ELEC)=-16698.180 | | E(HARM)=0.000 E(CDIH)=15.188 E(NCS )=0.000 E(NOE )=27.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.403 E(kin)=32.812 temperature=2.288 | | Etotal =41.060 grad(E)=0.276 E(BOND)=38.168 E(ANGL)=29.408 | | E(DIHE)=13.982 E(IMPR)=16.413 E(VDW )=14.469 E(ELEC)=42.438 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=3.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4742.846 E(kin)=5406.871 temperature=376.955 | | Etotal =-10149.717 grad(E)=30.223 E(BOND)=1809.302 E(ANGL)=1537.974 | | E(DIHE)=2275.468 E(IMPR)=351.584 E(VDW )=418.483 E(ELEC)=-16587.225 | | E(HARM)=0.000 E(CDIH)=15.059 E(NCS )=0.000 E(NOE )=29.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.106 E(kin)=44.442 temperature=3.098 | | Etotal =156.227 grad(E)=0.379 E(BOND)=43.628 E(ANGL)=41.070 | | E(DIHE)=11.356 E(IMPR)=34.112 E(VDW )=41.022 E(ELEC)=94.046 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=4.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4990.774 E(kin)=5345.320 temperature=372.664 | | Etotal =-10336.094 grad(E)=30.126 E(BOND)=1737.391 E(ANGL)=1532.441 | | E(DIHE)=2270.100 E(IMPR)=350.955 E(VDW )=569.840 E(ELEC)=-16846.700 | | E(HARM)=0.000 E(CDIH)=17.290 E(NCS )=0.000 E(NOE )=32.588 | | 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)=-4975.907 E(kin)=5381.783 temperature=375.206 | | Etotal =-10357.690 grad(E)=29.852 E(BOND)=1785.689 E(ANGL)=1504.492 | | E(DIHE)=2275.214 E(IMPR)=331.919 E(VDW )=551.460 E(ELEC)=-16853.659 | | E(HARM)=0.000 E(CDIH)=15.672 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 50 steps ----------------------- | E(kin)+E(total)=20.071 E(kin)=32.087 temperature=2.237 | | Etotal =38.002 grad(E)=0.300 E(BOND)=38.985 E(ANGL)=33.289 | | E(DIHE)=5.515 E(IMPR)=12.001 E(VDW )=55.232 E(ELEC)=67.232 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=3.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4801.111 E(kin)=5400.599 temperature=376.518 | | Etotal =-10201.710 grad(E)=30.131 E(BOND)=1803.399 E(ANGL)=1529.603 | | E(DIHE)=2275.405 E(IMPR)=346.667 E(VDW )=451.727 E(ELEC)=-16653.833 | | E(HARM)=0.000 E(CDIH)=15.212 E(NCS )=0.000 E(NOE )=30.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.279 E(kin)=43.090 temperature=3.004 | | Etotal =163.634 grad(E)=0.395 E(BOND)=43.727 E(ANGL)=41.861 | | E(DIHE)=10.214 E(IMPR)=31.324 E(VDW )=73.077 E(ELEC)=145.167 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=4.127 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.02201 0.04997 -0.07052 ang. mom. [amu A/ps] :-126870.92511 30635.51814 97238.53146 kin. ener. [Kcal/mol] : 2.28695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5060.426 E(kin)=5122.304 temperature=357.116 | | Etotal =-10182.731 grad(E)=30.146 E(BOND)=1706.421 E(ANGL)=1576.392 | | E(DIHE)=2270.100 E(IMPR)=491.337 E(VDW )=569.840 E(ELEC)=-16846.700 | | E(HARM)=0.000 E(CDIH)=17.290 E(NCS )=0.000 E(NOE )=32.588 | | 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 598171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5662.914 E(kin)=5040.794 temperature=351.433 | | Etotal =-10703.709 grad(E)=29.333 E(BOND)=1670.165 E(ANGL)=1445.497 | | E(DIHE)=2254.828 E(IMPR)=305.993 E(VDW )=519.432 E(ELEC)=-16961.997 | | E(HARM)=0.000 E(CDIH)=25.150 E(NCS )=0.000 E(NOE )=37.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5429.463 E(kin)=5093.060 temperature=355.077 | | Etotal =-10522.523 grad(E)=29.468 E(BOND)=1746.676 E(ANGL)=1469.031 | | E(DIHE)=2264.581 E(IMPR)=338.393 E(VDW )=519.217 E(ELEC)=-16910.728 | | E(HARM)=0.000 E(CDIH)=16.015 E(NCS )=0.000 E(NOE )=34.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.753 E(kin)=43.171 temperature=3.010 | | Etotal =143.113 grad(E)=0.383 E(BOND)=33.281 E(ANGL)=43.259 | | E(DIHE)=7.573 E(IMPR)=35.585 E(VDW )=26.561 E(ELEC)=57.685 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=4.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5767.525 E(kin)=5057.070 temperature=352.568 | | Etotal =-10824.594 grad(E)=28.987 E(BOND)=1650.018 E(ANGL)=1382.329 | | E(DIHE)=2277.918 E(IMPR)=318.651 E(VDW )=558.749 E(ELEC)=-17059.592 | | E(HARM)=0.000 E(CDIH)=18.067 E(NCS )=0.000 E(NOE )=29.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5734.827 E(kin)=5032.894 temperature=350.882 | | Etotal =-10767.721 grad(E)=29.045 E(BOND)=1709.958 E(ANGL)=1419.817 | | E(DIHE)=2275.144 E(IMPR)=319.609 E(VDW )=507.901 E(ELEC)=-17045.766 | | E(HARM)=0.000 E(CDIH)=16.118 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 50 steps ----------------------- | E(kin)+E(total)=24.602 E(kin)=24.168 temperature=1.685 | | Etotal =27.519 grad(E)=0.122 E(BOND)=35.893 E(ANGL)=23.078 | | E(DIHE)=14.741 E(IMPR)=10.633 E(VDW )=17.922 E(ELEC)=38.088 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=2.794 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5582.145 E(kin)=5062.977 temperature=352.979 | | Etotal =-10645.122 grad(E)=29.256 E(BOND)=1728.317 E(ANGL)=1444.424 | | E(DIHE)=2269.862 E(IMPR)=329.001 E(VDW )=513.559 E(ELEC)=-16978.247 | | E(HARM)=0.000 E(CDIH)=16.067 E(NCS )=0.000 E(NOE )=31.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.559 E(kin)=46.140 temperature=3.217 | | Etotal =160.156 grad(E)=0.354 E(BOND)=39.180 E(ANGL)=42.514 | | E(DIHE)=12.854 E(IMPR)=27.891 E(VDW )=23.353 E(ELEC)=83.354 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5864.649 E(kin)=5025.713 temperature=350.382 | | Etotal =-10890.362 grad(E)=28.958 E(BOND)=1661.541 E(ANGL)=1414.157 | | E(DIHE)=2279.579 E(IMPR)=321.758 E(VDW )=457.852 E(ELEC)=-17080.162 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=40.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5813.927 E(kin)=5031.698 temperature=350.799 | | Etotal =-10845.626 grad(E)=28.897 E(BOND)=1703.329 E(ANGL)=1406.211 | | E(DIHE)=2278.410 E(IMPR)=315.553 E(VDW )=502.828 E(ELEC)=-17100.984 | | E(HARM)=0.000 E(CDIH)=16.312 E(NCS )=0.000 E(NOE )=32.716 | | 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)=22.896 E(kin)=28.559 temperature=1.991 | | Etotal =36.749 grad(E)=0.179 E(BOND)=32.067 E(ANGL)=21.987 | | E(DIHE)=7.089 E(IMPR)=10.335 E(VDW )=44.101 E(ELEC)=35.011 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=4.855 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5659.406 E(kin)=5052.551 temperature=352.253 | | Etotal =-10711.957 grad(E)=29.136 E(BOND)=1719.988 E(ANGL)=1431.686 | | E(DIHE)=2272.711 E(IMPR)=324.518 E(VDW )=509.982 E(ELEC)=-17019.159 | | E(HARM)=0.000 E(CDIH)=16.149 E(NCS )=0.000 E(NOE )=32.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.258 E(kin)=43.687 temperature=3.046 | | Etotal =162.738 grad(E)=0.351 E(BOND)=38.793 E(ANGL)=41.117 | | E(DIHE)=11.964 E(IMPR)=24.380 E(VDW )=32.210 E(ELEC)=91.587 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=4.492 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5810.572 E(kin)=5079.269 temperature=354.115 | | Etotal =-10889.841 grad(E)=28.795 E(BOND)=1646.644 E(ANGL)=1455.101 | | E(DIHE)=2250.150 E(IMPR)=337.006 E(VDW )=556.978 E(ELEC)=-17170.349 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=23.997 | | 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)=-5843.885 E(kin)=5014.911 temperature=349.628 | | Etotal =-10858.796 grad(E)=28.866 E(BOND)=1693.783 E(ANGL)=1400.357 | | E(DIHE)=2274.598 E(IMPR)=328.372 E(VDW )=491.234 E(ELEC)=-17090.364 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=31.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.704 E(kin)=33.274 temperature=2.320 | | Etotal =49.857 grad(E)=0.176 E(BOND)=30.964 E(ANGL)=24.979 | | E(DIHE)=17.657 E(IMPR)=13.723 E(VDW )=45.779 E(ELEC)=45.036 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5705.526 E(kin)=5043.141 temperature=351.597 | | Etotal =-10748.667 grad(E)=29.069 E(BOND)=1713.437 E(ANGL)=1423.854 | | E(DIHE)=2273.183 E(IMPR)=325.482 E(VDW )=505.295 E(ELEC)=-17036.960 | | E(HARM)=0.000 E(CDIH)=15.056 E(NCS )=0.000 E(NOE )=31.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.566 E(kin)=44.428 temperature=3.097 | | Etotal =156.611 grad(E)=0.337 E(BOND)=38.693 E(ANGL)=40.100 | | E(DIHE)=13.636 E(IMPR)=22.263 E(VDW )=36.986 E(ELEC)=88.027 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.02496 -0.03622 -0.02892 ang. mom. [amu A/ps] :-102691.73211 276963.87035 35268.55669 kin. ener. [Kcal/mol] : 0.79679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6005.235 E(kin)=4733.520 temperature=330.010 | | Etotal =-10738.755 grad(E)=28.941 E(BOND)=1618.794 E(ANGL)=1499.235 | | E(DIHE)=2250.150 E(IMPR)=471.808 E(VDW )=556.978 E(ELEC)=-17170.349 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=23.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6573.296 E(kin)=4635.232 temperature=323.158 | | Etotal =-11208.528 grad(E)=28.139 E(BOND)=1611.458 E(ANGL)=1363.851 | | E(DIHE)=2267.607 E(IMPR)=317.557 E(VDW )=512.684 E(ELEC)=-17330.126 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=39.229 | | 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)=-6325.579 E(kin)=4729.405 temperature=329.724 | | Etotal =-11054.985 grad(E)=28.419 E(BOND)=1658.239 E(ANGL)=1351.025 | | E(DIHE)=2271.229 E(IMPR)=332.410 E(VDW )=535.482 E(ELEC)=-17249.379 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=31.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.555 E(kin)=35.822 temperature=2.497 | | Etotal =145.761 grad(E)=0.287 E(BOND)=33.600 E(ANGL)=40.908 | | E(DIHE)=10.057 E(IMPR)=31.747 E(VDW )=7.559 E(ELEC)=77.876 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=4.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6636.779 E(kin)=4665.143 temperature=325.243 | | Etotal =-11301.922 grad(E)=27.952 E(BOND)=1634.167 E(ANGL)=1324.412 | | E(DIHE)=2273.197 E(IMPR)=306.702 E(VDW )=604.910 E(ELEC)=-17493.642 | | E(HARM)=0.000 E(CDIH)=15.842 E(NCS )=0.000 E(NOE )=32.489 | | 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)=-6589.603 E(kin)=4670.040 temperature=325.585 | | Etotal =-11259.643 grad(E)=28.031 E(BOND)=1633.404 E(ANGL)=1342.834 | | E(DIHE)=2276.144 E(IMPR)=313.918 E(VDW )=557.771 E(ELEC)=-17429.323 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=29.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.258 E(kin)=30.217 temperature=2.107 | | Etotal =40.610 grad(E)=0.136 E(BOND)=20.948 E(ANGL)=21.167 | | E(DIHE)=8.093 E(IMPR)=10.705 E(VDW )=54.819 E(ELEC)=73.108 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=4.285 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6457.591 E(kin)=4699.723 temperature=327.654 | | Etotal =-11157.314 grad(E)=28.225 E(BOND)=1645.821 E(ANGL)=1346.930 | | E(DIHE)=2273.687 E(IMPR)=323.164 E(VDW )=546.627 E(ELEC)=-17339.351 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=30.405 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.638 E(kin)=44.488 temperature=3.102 | | Etotal =148.050 grad(E)=0.297 E(BOND)=30.628 E(ANGL)=32.826 | | E(DIHE)=9.453 E(IMPR)=25.431 E(VDW )=40.686 E(ELEC)=117.472 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=4.504 | | 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 604317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6759.564 E(kin)=4656.170 temperature=324.618 | | Etotal =-11415.734 grad(E)=28.152 E(BOND)=1662.693 E(ANGL)=1304.300 | | E(DIHE)=2251.756 E(IMPR)=287.569 E(VDW )=706.187 E(ELEC)=-17673.981 | | E(HARM)=0.000 E(CDIH)=13.333 E(NCS )=0.000 E(NOE )=32.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6694.847 E(kin)=4677.642 temperature=326.115 | | Etotal =-11372.490 grad(E)=27.854 E(BOND)=1625.718 E(ANGL)=1303.699 | | E(DIHE)=2263.282 E(IMPR)=311.726 E(VDW )=630.622 E(ELEC)=-17555.741 | | E(HARM)=0.000 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=31.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.681 E(kin)=32.301 temperature=2.252 | | Etotal =42.884 grad(E)=0.150 E(BOND)=24.032 E(ANGL)=22.758 | | E(DIHE)=11.716 E(IMPR)=14.475 E(VDW )=50.647 E(ELEC)=53.862 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=2.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6536.677 E(kin)=4692.363 temperature=327.141 | | Etotal =-11229.039 grad(E)=28.101 E(BOND)=1639.120 E(ANGL)=1332.520 | | E(DIHE)=2270.219 E(IMPR)=319.351 E(VDW )=574.625 E(ELEC)=-17411.481 | | E(HARM)=0.000 E(CDIH)=15.807 E(NCS )=0.000 E(NOE )=30.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.670 E(kin)=42.138 temperature=2.938 | | Etotal =159.733 grad(E)=0.311 E(BOND)=30.128 E(ANGL)=36.143 | | E(DIHE)=11.375 E(IMPR)=23.023 E(VDW )=59.384 E(ELEC)=143.431 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6777.873 E(kin)=4657.908 temperature=324.739 | | Etotal =-11435.781 grad(E)=28.078 E(BOND)=1635.762 E(ANGL)=1325.225 | | E(DIHE)=2262.290 E(IMPR)=297.603 E(VDW )=694.762 E(ELEC)=-17692.211 | | E(HARM)=0.000 E(CDIH)=14.660 E(NCS )=0.000 E(NOE )=26.128 | | 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)=-6778.230 E(kin)=4663.641 temperature=325.139 | | Etotal =-11441.871 grad(E)=27.752 E(BOND)=1620.343 E(ANGL)=1318.395 | | E(DIHE)=2256.478 E(IMPR)=296.669 E(VDW )=720.653 E(ELEC)=-17696.862 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=28.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.081 E(kin)=31.835 temperature=2.219 | | Etotal =38.546 grad(E)=0.199 E(BOND)=31.852 E(ANGL)=21.985 | | E(DIHE)=8.752 E(IMPR)=7.071 E(VDW )=16.293 E(ELEC)=17.944 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=3.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6597.065 E(kin)=4685.182 temperature=326.640 | | Etotal =-11282.247 grad(E)=28.014 E(BOND)=1634.426 E(ANGL)=1328.988 | | E(DIHE)=2266.783 E(IMPR)=313.681 E(VDW )=611.132 E(ELEC)=-17482.826 | | E(HARM)=0.000 E(CDIH)=15.283 E(NCS )=0.000 E(NOE )=30.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.096 E(kin)=41.710 temperature=2.908 | | Etotal =167.334 grad(E)=0.324 E(BOND)=31.631 E(ANGL)=33.734 | | E(DIHE)=12.312 E(IMPR)=22.506 E(VDW )=81.911 E(ELEC)=175.443 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=3.982 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.00478 -0.00994 0.02023 ang. mom. [amu A/ps] : 59916.58850 -7376.95268-339433.55663 kin. ener. [Kcal/mol] : 0.15271 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7026.370 E(kin)=4276.938 temperature=298.179 | | Etotal =-11303.308 grad(E)=28.299 E(BOND)=1609.792 E(ANGL)=1368.051 | | E(DIHE)=2262.290 E(IMPR)=413.221 E(VDW )=694.762 E(ELEC)=-17692.211 | | E(HARM)=0.000 E(CDIH)=14.660 E(NCS )=0.000 E(NOE )=26.128 | | 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 608829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7444.063 E(kin)=4377.183 temperature=305.167 | | Etotal =-11821.247 grad(E)=27.185 E(BOND)=1554.155 E(ANGL)=1217.793 | | E(DIHE)=2259.780 E(IMPR)=277.875 E(VDW )=712.568 E(ELEC)=-17888.484 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=32.082 | | 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)=-7254.026 E(kin)=4356.238 temperature=303.707 | | Etotal =-11610.264 grad(E)=27.656 E(BOND)=1586.446 E(ANGL)=1277.947 | | E(DIHE)=2272.010 E(IMPR)=312.738 E(VDW )=734.381 E(ELEC)=-17837.949 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=30.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.886 E(kin)=31.632 temperature=2.205 | | Etotal =133.058 grad(E)=0.341 E(BOND)=22.060 E(ANGL)=27.581 | | E(DIHE)=7.592 E(IMPR)=30.466 E(VDW )=17.778 E(ELEC)=83.397 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7531.056 E(kin)=4335.608 temperature=302.269 | | Etotal =-11866.664 grad(E)=27.074 E(BOND)=1585.187 E(ANGL)=1206.135 | | E(DIHE)=2278.395 E(IMPR)=271.791 E(VDW )=695.602 E(ELEC)=-17959.519 | | E(HARM)=0.000 E(CDIH)=23.980 E(NCS )=0.000 E(NOE )=31.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7514.836 E(kin)=4312.539 temperature=300.661 | | Etotal =-11827.375 grad(E)=27.283 E(BOND)=1562.058 E(ANGL)=1231.258 | | E(DIHE)=2274.871 E(IMPR)=285.303 E(VDW )=683.377 E(ELEC)=-17907.721 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=29.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.263 E(kin)=20.585 temperature=1.435 | | Etotal =21.557 grad(E)=0.187 E(BOND)=18.138 E(ANGL)=24.656 | | E(DIHE)=7.555 E(IMPR)=9.714 E(VDW )=32.019 E(ELEC)=33.185 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=1.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7384.431 E(kin)=4334.388 temperature=302.184 | | Etotal =-11718.819 grad(E)=27.469 E(BOND)=1574.252 E(ANGL)=1254.603 | | E(DIHE)=2273.440 E(IMPR)=299.021 E(VDW )=708.879 E(ELEC)=-17872.835 | | E(HARM)=0.000 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=30.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.517 E(kin)=34.490 temperature=2.405 | | Etotal =144.461 grad(E)=0.332 E(BOND)=23.590 E(ANGL)=35.061 | | E(DIHE)=7.707 E(IMPR)=26.447 E(VDW )=36.345 E(ELEC)=72.423 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=2.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7512.021 E(kin)=4295.228 temperature=299.454 | | Etotal =-11807.249 grad(E)=27.351 E(BOND)=1588.631 E(ANGL)=1236.869 | | E(DIHE)=2273.540 E(IMPR)=280.450 E(VDW )=661.470 E(ELEC)=-17898.531 | | E(HARM)=0.000 E(CDIH)=13.028 E(NCS )=0.000 E(NOE )=37.294 | | 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)=-7535.703 E(kin)=4300.114 temperature=299.794 | | Etotal =-11835.817 grad(E)=27.250 E(BOND)=1554.899 E(ANGL)=1250.729 | | E(DIHE)=2275.496 E(IMPR)=283.742 E(VDW )=651.745 E(ELEC)=-17899.842 | | E(HARM)=0.000 E(CDIH)=15.222 E(NCS )=0.000 E(NOE )=32.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.040 E(kin)=27.447 temperature=1.914 | | Etotal =30.874 grad(E)=0.164 E(BOND)=20.749 E(ANGL)=17.943 | | E(DIHE)=5.194 E(IMPR)=16.236 E(VDW )=29.989 E(ELEC)=29.013 | | E(HARM)=0.000 E(CDIH)=3.706 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7434.855 E(kin)=4322.963 temperature=301.387 | | Etotal =-11757.819 grad(E)=27.396 E(BOND)=1567.801 E(ANGL)=1253.312 | | E(DIHE)=2274.126 E(IMPR)=293.928 E(VDW )=689.835 E(ELEC)=-17881.838 | | E(HARM)=0.000 E(CDIH)=14.202 E(NCS )=0.000 E(NOE )=30.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.645 E(kin)=36.128 temperature=2.519 | | Etotal =131.424 grad(E)=0.305 E(BOND)=24.449 E(ANGL)=30.499 | | E(DIHE)=7.038 E(IMPR)=24.618 E(VDW )=43.656 E(ELEC)=62.765 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7536.461 E(kin)=4316.069 temperature=300.907 | | Etotal =-11852.530 grad(E)=26.945 E(BOND)=1558.873 E(ANGL)=1248.063 | | E(DIHE)=2252.345 E(IMPR)=316.334 E(VDW )=692.247 E(ELEC)=-17966.800 | | E(HARM)=0.000 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=31.412 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7548.451 E(kin)=4306.176 temperature=300.217 | | Etotal =-11854.627 grad(E)=27.193 E(BOND)=1556.610 E(ANGL)=1242.155 | | E(DIHE)=2262.999 E(IMPR)=298.413 E(VDW )=681.256 E(ELEC)=-17940.690 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=28.772 | | 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)=20.595 E(kin)=31.690 temperature=2.209 | | Etotal =34.154 grad(E)=0.248 E(BOND)=26.763 E(ANGL)=18.472 | | E(DIHE)=11.088 E(IMPR)=20.030 E(VDW )=13.524 E(ELEC)=31.973 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=3.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7463.254 E(kin)=4318.767 temperature=301.095 | | Etotal =-11782.021 grad(E)=27.345 E(BOND)=1565.003 E(ANGL)=1250.522 | | E(DIHE)=2271.344 E(IMPR)=295.049 E(VDW )=687.690 E(ELEC)=-17896.551 | | E(HARM)=0.000 E(CDIH)=14.616 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 200 steps ----------------------- | E(kin)+E(total)=140.615 E(kin)=35.816 temperature=2.497 | | Etotal =122.487 grad(E)=0.305 E(BOND)=25.512 E(ANGL)=28.395 | | E(DIHE)=9.545 E(IMPR)=23.635 E(VDW )=38.586 E(ELEC)=62.125 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=3.411 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.00850 0.03953 0.05584 ang. mom. [amu A/ps] : -3855.88085 39939.55026 37829.93505 kin. ener. [Kcal/mol] : 1.36654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7861.590 E(kin)=3878.852 temperature=270.425 | | Etotal =-11740.442 grad(E)=27.373 E(BOND)=1534.820 E(ANGL)=1288.487 | | E(DIHE)=2252.345 E(IMPR)=412.051 E(VDW )=692.247 E(ELEC)=-17966.800 | | E(HARM)=0.000 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8301.307 E(kin)=3928.424 temperature=273.881 | | Etotal =-12229.731 grad(E)=26.229 E(BOND)=1491.680 E(ANGL)=1121.087 | | E(DIHE)=2276.916 E(IMPR)=295.984 E(VDW )=713.227 E(ELEC)=-18187.241 | | E(HARM)=0.000 E(CDIH)=17.060 E(NCS )=0.000 E(NOE )=41.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8111.219 E(kin)=3998.827 temperature=278.789 | | Etotal =-12110.046 grad(E)=26.354 E(BOND)=1488.053 E(ANGL)=1174.138 | | E(DIHE)=2263.147 E(IMPR)=304.792 E(VDW )=690.341 E(ELEC)=-18080.727 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=33.132 | | 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 50 steps ----------------------- | E(kin)+E(total)=136.183 E(kin)=32.812 temperature=2.288 | | Etotal =122.561 grad(E)=0.262 E(BOND)=24.586 E(ANGL)=27.759 | | E(DIHE)=8.537 E(IMPR)=28.814 E(VDW )=14.278 E(ELEC)=83.805 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8324.009 E(kin)=3990.924 temperature=278.238 | | Etotal =-12314.933 grad(E)=25.677 E(BOND)=1466.700 E(ANGL)=1127.102 | | E(DIHE)=2286.274 E(IMPR)=271.628 E(VDW )=835.379 E(ELEC)=-18347.959 | | E(HARM)=0.000 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=33.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8301.768 E(kin)=3948.026 temperature=275.248 | | Etotal =-12249.794 grad(E)=26.019 E(BOND)=1469.684 E(ANGL)=1140.385 | | E(DIHE)=2276.800 E(IMPR)=279.785 E(VDW )=769.028 E(ELEC)=-18236.372 | | E(HARM)=0.000 E(CDIH)=16.357 E(NCS )=0.000 E(NOE )=34.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.171 E(kin)=30.691 temperature=2.140 | | Etotal =38.987 grad(E)=0.235 E(BOND)=21.666 E(ANGL)=18.500 | | E(DIHE)=10.685 E(IMPR)=12.112 E(VDW )=29.863 E(ELEC)=53.255 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=3.467 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8206.493 E(kin)=3973.426 temperature=277.018 | | Etotal =-12179.920 grad(E)=26.186 E(BOND)=1478.868 E(ANGL)=1157.261 | | E(DIHE)=2269.974 E(IMPR)=292.289 E(VDW )=729.685 E(ELEC)=-18158.549 | | E(HARM)=0.000 E(CDIH)=16.717 E(NCS )=0.000 E(NOE )=33.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.627 E(kin)=40.675 temperature=2.836 | | Etotal =114.686 grad(E)=0.300 E(BOND)=24.926 E(ANGL)=29.004 | | E(DIHE)=11.838 E(IMPR)=25.393 E(VDW )=45.779 E(ELEC)=104.814 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8435.063 E(kin)=3986.012 temperature=277.896 | | Etotal =-12421.075 grad(E)=25.491 E(BOND)=1439.620 E(ANGL)=1122.211 | | E(DIHE)=2263.806 E(IMPR)=280.830 E(VDW )=790.482 E(ELEC)=-18361.613 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=31.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8401.760 E(kin)=3958.148 temperature=275.953 | | Etotal =-12359.908 grad(E)=25.825 E(BOND)=1461.058 E(ANGL)=1123.634 | | E(DIHE)=2287.365 E(IMPR)=274.998 E(VDW )=806.985 E(ELEC)=-18358.745 | | E(HARM)=0.000 E(CDIH)=13.663 E(NCS )=0.000 E(NOE )=31.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.814 E(kin)=25.738 temperature=1.794 | | Etotal =43.581 grad(E)=0.208 E(BOND)=25.098 E(ANGL)=18.196 | | E(DIHE)=8.848 E(IMPR)=9.280 E(VDW )=18.461 E(ELEC)=11.613 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=2.356 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8271.582 E(kin)=3968.334 temperature=276.663 | | Etotal =-12239.916 grad(E)=26.066 E(BOND)=1472.931 E(ANGL)=1146.052 | | E(DIHE)=2275.771 E(IMPR)=286.525 E(VDW )=755.452 E(ELEC)=-18225.281 | | E(HARM)=0.000 E(CDIH)=15.699 E(NCS )=0.000 E(NOE )=32.936 | | 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)=146.727 E(kin)=37.090 temperature=2.586 | | Etotal =128.844 grad(E)=0.322 E(BOND)=26.356 E(ANGL)=30.372 | | E(DIHE)=13.665 E(IMPR)=22.913 E(VDW )=53.279 E(ELEC)=127.575 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8514.938 E(kin)=3919.738 temperature=273.275 | | Etotal =-12434.676 grad(E)=25.691 E(BOND)=1491.169 E(ANGL)=1129.617 | | E(DIHE)=2255.851 E(IMPR)=267.664 E(VDW )=821.624 E(ELEC)=-18443.768 | | E(HARM)=0.000 E(CDIH)=12.974 E(NCS )=0.000 E(NOE )=30.193 | | 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)=-8469.795 E(kin)=3953.227 temperature=275.610 | | Etotal =-12423.022 grad(E)=25.746 E(BOND)=1454.992 E(ANGL)=1125.028 | | E(DIHE)=2273.458 E(IMPR)=285.169 E(VDW )=811.122 E(ELEC)=-18417.683 | | E(HARM)=0.000 E(CDIH)=14.388 E(NCS )=0.000 E(NOE )=30.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.393 E(kin)=23.979 temperature=1.672 | | Etotal =41.906 grad(E)=0.190 E(BOND)=22.836 E(ANGL)=15.846 | | E(DIHE)=7.270 E(IMPR)=10.319 E(VDW )=29.655 E(ELEC)=58.194 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=2.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8321.135 E(kin)=3964.557 temperature=276.400 | | Etotal =-12285.692 grad(E)=25.986 E(BOND)=1468.447 E(ANGL)=1140.796 | | E(DIHE)=2275.192 E(IMPR)=286.186 E(VDW )=769.369 E(ELEC)=-18273.382 | | E(HARM)=0.000 E(CDIH)=15.371 E(NCS )=0.000 E(NOE )=32.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.301 E(kin)=34.904 temperature=2.433 | | Etotal =138.478 grad(E)=0.325 E(BOND)=26.678 E(ANGL)=28.940 | | E(DIHE)=12.420 E(IMPR)=20.512 E(VDW )=54.129 E(ELEC)=141.400 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=3.532 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00284 0.00166 0.00014 ang. mom. [amu A/ps] : 3264.10167 -54671.83340 -38167.42967 kin. ener. [Kcal/mol] : 0.00312 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8720.323 E(kin)=3614.627 temperature=252.004 | | Etotal =-12334.950 grad(E)=26.226 E(BOND)=1465.026 E(ANGL)=1169.068 | | E(DIHE)=2255.851 E(IMPR)=354.081 E(VDW )=821.624 E(ELEC)=-18443.768 | | E(HARM)=0.000 E(CDIH)=12.974 E(NCS )=0.000 E(NOE )=30.193 | | 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 618027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9161.393 E(kin)=3633.305 temperature=253.306 | | Etotal =-12794.698 grad(E)=25.118 E(BOND)=1393.225 E(ANGL)=1055.658 | | E(DIHE)=2265.544 E(IMPR)=261.394 E(VDW )=804.769 E(ELEC)=-18615.488 | | E(HARM)=0.000 E(CDIH)=10.437 E(NCS )=0.000 E(NOE )=29.763 | | 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)=-8992.228 E(kin)=3639.933 temperature=253.768 | | Etotal =-12632.161 grad(E)=25.480 E(BOND)=1420.932 E(ANGL)=1078.380 | | E(DIHE)=2262.376 E(IMPR)=277.871 E(VDW )=784.391 E(ELEC)=-18506.479 | | E(HARM)=0.000 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=36.000 | | 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)=132.699 E(kin)=27.456 temperature=1.914 | | Etotal =112.435 grad(E)=0.265 E(BOND)=27.169 E(ANGL)=32.059 | | E(DIHE)=5.766 E(IMPR)=15.039 E(VDW )=26.011 E(ELEC)=53.926 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=2.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9218.996 E(kin)=3554.030 temperature=247.779 | | Etotal =-12773.026 grad(E)=25.185 E(BOND)=1426.890 E(ANGL)=988.726 | | E(DIHE)=2274.519 E(IMPR)=280.653 E(VDW )=822.528 E(ELEC)=-18606.624 | | E(HARM)=0.000 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=30.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9204.541 E(kin)=3591.198 temperature=250.370 | | Etotal =-12795.739 grad(E)=25.137 E(BOND)=1395.344 E(ANGL)=1035.397 | | E(DIHE)=2267.941 E(IMPR)=263.912 E(VDW )=841.710 E(ELEC)=-18641.640 | | E(HARM)=0.000 E(CDIH)=13.050 E(NCS )=0.000 E(NOE )=28.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.142 E(kin)=18.356 temperature=1.280 | | Etotal =24.178 grad(E)=0.132 E(BOND)=28.337 E(ANGL)=19.377 | | E(DIHE)=3.671 E(IMPR)=8.888 E(VDW )=29.703 E(ELEC)=42.714 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=1.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9098.384 E(kin)=3615.566 temperature=252.069 | | Etotal =-12713.950 grad(E)=25.308 E(BOND)=1408.138 E(ANGL)=1056.888 | | E(DIHE)=2265.159 E(IMPR)=270.892 E(VDW )=813.051 E(ELEC)=-18574.059 | | E(HARM)=0.000 E(CDIH)=13.709 E(NCS )=0.000 E(NOE )=32.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.468 E(kin)=33.751 temperature=2.353 | | Etotal =115.336 grad(E)=0.271 E(BOND)=30.566 E(ANGL)=34.110 | | E(DIHE)=5.577 E(IMPR)=14.188 E(VDW )=40.010 E(ELEC)=83.267 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=4.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9269.487 E(kin)=3605.931 temperature=251.397 | | Etotal =-12875.418 grad(E)=24.995 E(BOND)=1350.485 E(ANGL)=1053.746 | | E(DIHE)=2248.250 E(IMPR)=277.453 E(VDW )=811.348 E(ELEC)=-18667.070 | | E(HARM)=0.000 E(CDIH)=15.819 E(NCS )=0.000 E(NOE )=34.552 | | 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)=-9212.996 E(kin)=3593.393 temperature=250.523 | | Etotal =-12806.389 grad(E)=25.139 E(BOND)=1393.985 E(ANGL)=1042.621 | | E(DIHE)=2260.062 E(IMPR)=265.554 E(VDW )=819.134 E(ELEC)=-18631.290 | | E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=29.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.360 E(kin)=28.556 temperature=1.991 | | Etotal =46.147 grad(E)=0.237 E(BOND)=32.739 E(ANGL)=23.083 | | E(DIHE)=5.759 E(IMPR)=11.592 E(VDW )=10.343 E(ELEC)=39.265 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9136.588 E(kin)=3608.175 temperature=251.554 | | Etotal =-12744.763 grad(E)=25.252 E(BOND)=1403.420 E(ANGL)=1052.133 | | E(DIHE)=2263.460 E(IMPR)=269.112 E(VDW )=815.078 E(ELEC)=-18593.136 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=31.288 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.531 E(kin)=33.771 temperature=2.354 | | Etotal =107.131 grad(E)=0.272 E(BOND)=32.010 E(ANGL)=31.599 | | E(DIHE)=6.129 E(IMPR)=13.613 E(VDW )=33.333 E(ELEC)=76.577 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=4.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9294.062 E(kin)=3610.574 temperature=251.721 | | Etotal =-12904.636 grad(E)=24.858 E(BOND)=1384.680 E(ANGL)=1027.940 | | E(DIHE)=2257.569 E(IMPR)=269.191 E(VDW )=809.474 E(ELEC)=-18695.241 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=26.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9272.690 E(kin)=3588.444 temperature=250.178 | | Etotal =-12861.134 grad(E)=25.053 E(BOND)=1392.970 E(ANGL)=1031.325 | | E(DIHE)=2244.385 E(IMPR)=268.136 E(VDW )=790.985 E(ELEC)=-18634.854 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=32.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.007 E(kin)=19.894 temperature=1.387 | | Etotal =25.903 grad(E)=0.128 E(BOND)=26.583 E(ANGL)=17.819 | | E(DIHE)=5.764 E(IMPR)=10.702 E(VDW )=13.707 E(ELEC)=34.766 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9170.614 E(kin)=3603.242 temperature=251.210 | | Etotal =-12773.856 grad(E)=25.202 E(BOND)=1400.807 E(ANGL)=1046.931 | | E(DIHE)=2258.691 E(IMPR)=268.868 E(VDW )=809.055 E(ELEC)=-18603.566 | | E(HARM)=0.000 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=31.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.001 E(kin)=32.052 temperature=2.235 | | Etotal =106.371 grad(E)=0.259 E(BOND)=31.074 E(ANGL)=30.157 | | E(DIHE)=10.232 E(IMPR)=12.954 E(VDW )=31.450 E(ELEC)=70.898 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=4.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00483 0.00922 -0.01379 ang. mom. [amu A/ps] : 46877.17280-198429.19375 43938.58399 kin. ener. [Kcal/mol] : 0.08581 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9581.931 E(kin)=3229.062 temperature=225.123 | | Etotal =-12810.993 grad(E)=25.631 E(BOND)=1363.455 E(ANGL)=1064.748 | | E(DIHE)=2257.569 E(IMPR)=347.250 E(VDW )=809.474 E(ELEC)=-18695.241 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=26.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9984.989 E(kin)=3328.597 temperature=232.062 | | Etotal =-13313.586 grad(E)=23.810 E(BOND)=1271.751 E(ANGL)=948.103 | | E(DIHE)=2258.964 E(IMPR)=261.181 E(VDW )=932.034 E(ELEC)=-19033.866 | | E(HARM)=0.000 E(CDIH)=18.461 E(NCS )=0.000 E(NOE )=29.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9838.135 E(kin)=3277.905 temperature=228.528 | | Etotal =-13116.040 grad(E)=24.676 E(BOND)=1326.687 E(ANGL)=991.623 | | E(DIHE)=2258.108 E(IMPR)=269.545 E(VDW )=846.437 E(ELEC)=-18850.109 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=29.358 | | 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)=130.090 E(kin)=35.765 temperature=2.493 | | Etotal =112.343 grad(E)=0.363 E(BOND)=23.818 E(ANGL)=21.844 | | E(DIHE)=4.393 E(IMPR)=18.166 E(VDW )=44.694 E(ELEC)=107.514 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=3.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10073.696 E(kin)=3206.784 temperature=223.570 | | Etotal =-13280.480 grad(E)=24.139 E(BOND)=1322.632 E(ANGL)=963.502 | | E(DIHE)=2278.055 E(IMPR)=240.294 E(VDW )=932.476 E(ELEC)=-19057.788 | | E(HARM)=0.000 E(CDIH)=9.748 E(NCS )=0.000 E(NOE )=30.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10064.367 E(kin)=3235.571 temperature=225.577 | | Etotal =-13299.938 grad(E)=24.215 E(BOND)=1304.995 E(ANGL)=950.008 | | E(DIHE)=2269.502 E(IMPR)=247.666 E(VDW )=929.413 E(ELEC)=-19039.559 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=25.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.472 E(kin)=28.944 temperature=2.018 | | Etotal =26.892 grad(E)=0.296 E(BOND)=25.429 E(ANGL)=17.822 | | E(DIHE)=5.359 E(IMPR)=8.290 E(VDW )=8.204 E(ELEC)=24.999 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9951.251 E(kin)=3256.738 temperature=227.053 | | Etotal =-13207.989 grad(E)=24.445 E(BOND)=1315.841 E(ANGL)=970.816 | | E(DIHE)=2263.805 E(IMPR)=258.605 E(VDW )=887.925 E(ELEC)=-18944.834 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=27.273 | | 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)=146.661 E(kin)=38.813 temperature=2.706 | | Etotal =122.991 grad(E)=0.404 E(BOND)=26.918 E(ANGL)=28.815 | | E(DIHE)=7.514 E(IMPR)=17.862 E(VDW )=52.475 E(ELEC)=122.739 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=4.045 | | 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 621413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10178.106 E(kin)=3242.162 temperature=226.036 | | Etotal =-13420.268 grad(E)=24.062 E(BOND)=1258.124 E(ANGL)=943.260 | | E(DIHE)=2260.697 E(IMPR)=243.940 E(VDW )=882.479 E(ELEC)=-19043.026 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=26.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10132.737 E(kin)=3241.659 temperature=226.001 | | Etotal =-13374.396 grad(E)=24.063 E(BOND)=1289.207 E(ANGL)=933.879 | | E(DIHE)=2262.532 E(IMPR)=244.228 E(VDW )=904.873 E(ELEC)=-19049.476 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=29.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.399 E(kin)=24.646 temperature=1.718 | | Etotal =42.205 grad(E)=0.222 E(BOND)=21.672 E(ANGL)=15.588 | | E(DIHE)=4.766 E(IMPR)=8.675 E(VDW )=34.068 E(ELEC)=30.133 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=2.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10011.746 E(kin)=3251.712 temperature=226.702 | | Etotal =-13263.458 grad(E)=24.318 E(BOND)=1306.963 E(ANGL)=958.503 | | E(DIHE)=2263.381 E(IMPR)=253.813 E(VDW )=893.574 E(ELEC)=-18979.715 | | E(HARM)=0.000 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=28.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.917 E(kin)=35.459 temperature=2.472 | | Etotal =129.738 grad(E)=0.397 E(BOND)=28.236 E(ANGL)=30.623 | | E(DIHE)=6.751 E(IMPR)=16.844 E(VDW )=47.817 E(ELEC)=113.045 | | E(HARM)=0.000 E(CDIH)=2.924 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 622715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10114.975 E(kin)=3220.091 temperature=224.498 | | Etotal =-13335.066 grad(E)=23.901 E(BOND)=1263.238 E(ANGL)=981.204 | | E(DIHE)=2273.184 E(IMPR)=264.662 E(VDW )=894.098 E(ELEC)=-19049.294 | | E(HARM)=0.000 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=25.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10147.899 E(kin)=3218.781 temperature=224.406 | | Etotal =-13366.680 grad(E)=23.953 E(BOND)=1289.922 E(ANGL)=947.225 | | E(DIHE)=2262.892 E(IMPR)=245.770 E(VDW )=904.117 E(ELEC)=-19057.787 | | E(HARM)=0.000 E(CDIH)=11.960 E(NCS )=0.000 E(NOE )=29.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.587 E(kin)=18.207 temperature=1.269 | | Etotal =24.390 grad(E)=0.203 E(BOND)=23.366 E(ANGL)=15.998 | | E(DIHE)=6.639 E(IMPR)=8.762 E(VDW )=15.004 E(ELEC)=17.798 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10045.784 E(kin)=3243.479 temperature=226.128 | | Etotal =-13289.263 grad(E)=24.227 E(BOND)=1302.703 E(ANGL)=955.684 | | E(DIHE)=2263.258 E(IMPR)=251.802 E(VDW )=896.210 E(ELEC)=-18999.233 | | E(HARM)=0.000 E(CDIH)=11.997 E(NCS )=0.000 E(NOE )=28.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.075 E(kin)=35.060 temperature=2.444 | | Etotal =121.534 grad(E)=0.392 E(BOND)=28.087 E(ANGL)=28.127 | | E(DIHE)=6.727 E(IMPR)=15.624 E(VDW )=42.332 E(ELEC)=103.954 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=3.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.03674 0.01192 0.00438 ang. mom. [amu A/ps] : -10780.45392 70277.02224-140309.00545 kin. ener. [Kcal/mol] : 0.43447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10461.702 E(kin)=2838.562 temperature=197.898 | | Etotal =-13300.264 grad(E)=24.099 E(BOND)=1243.076 E(ANGL)=1017.183 | | E(DIHE)=2273.184 E(IMPR)=283.647 E(VDW )=894.098 E(ELEC)=-19049.294 | | E(HARM)=0.000 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=25.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10818.318 E(kin)=2880.820 temperature=200.844 | | Etotal =-13699.138 grad(E)=23.209 E(BOND)=1250.174 E(ANGL)=893.476 | | E(DIHE)=2266.031 E(IMPR)=241.291 E(VDW )=899.443 E(ELEC)=-19283.728 | | E(HARM)=0.000 E(CDIH)=9.230 E(NCS )=0.000 E(NOE )=24.944 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10675.955 E(kin)=2913.162 temperature=203.099 | | Etotal =-13589.117 grad(E)=23.197 E(BOND)=1238.708 E(ANGL)=910.403 | | E(DIHE)=2263.331 E(IMPR)=232.169 E(VDW )=899.553 E(ELEC)=-19175.530 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=30.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.938 E(kin)=32.010 temperature=2.232 | | Etotal =106.185 grad(E)=0.352 E(BOND)=23.966 E(ANGL)=30.678 | | E(DIHE)=6.534 E(IMPR)=9.868 E(VDW )=8.791 E(ELEC)=61.182 | | E(HARM)=0.000 E(CDIH)=2.721 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 | ------------------------------------------------------------------------------- NBONDS: found 624217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10982.616 E(kin)=2871.135 temperature=200.169 | | Etotal =-13853.751 grad(E)=22.517 E(BOND)=1243.521 E(ANGL)=845.551 | | E(DIHE)=2272.019 E(IMPR)=218.630 E(VDW )=970.885 E(ELEC)=-19446.768 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=34.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10918.583 E(kin)=2888.056 temperature=201.349 | | Etotal =-13806.639 grad(E)=22.748 E(BOND)=1222.038 E(ANGL)=867.688 | | E(DIHE)=2265.451 E(IMPR)=219.069 E(VDW )=963.178 E(ELEC)=-19386.103 | | E(HARM)=0.000 E(CDIH)=11.500 E(NCS )=0.000 E(NOE )=30.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.219 E(kin)=20.817 temperature=1.451 | | Etotal =39.920 grad(E)=0.251 E(BOND)=22.332 E(ANGL)=17.884 | | E(DIHE)=6.816 E(IMPR)=7.091 E(VDW )=39.732 E(ELEC)=71.876 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=3.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10797.269 E(kin)=2900.609 temperature=202.224 | | Etotal =-13697.878 grad(E)=22.973 E(BOND)=1230.373 E(ANGL)=889.045 | | E(DIHE)=2264.391 E(IMPR)=225.619 E(VDW )=931.365 E(ELEC)=-19280.817 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=30.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.352 E(kin)=29.775 temperature=2.076 | | Etotal =135.142 grad(E)=0.379 E(BOND)=24.617 E(ANGL)=32.964 | | E(DIHE)=6.760 E(IMPR)=10.804 E(VDW )=42.895 E(ELEC)=124.659 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=4.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11014.296 E(kin)=2908.436 temperature=202.770 | | Etotal =-13922.732 grad(E)=22.226 E(BOND)=1200.930 E(ANGL)=859.228 | | E(DIHE)=2270.063 E(IMPR)=219.352 E(VDW )=959.159 E(ELEC)=-19481.023 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=35.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10959.579 E(kin)=2873.438 temperature=200.330 | | Etotal =-13833.018 grad(E)=22.626 E(BOND)=1223.806 E(ANGL)=871.233 | | E(DIHE)=2276.407 E(IMPR)=216.826 E(VDW )=972.419 E(ELEC)=-19436.277 | | E(HARM)=0.000 E(CDIH)=12.193 E(NCS )=0.000 E(NOE )=30.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.449 E(kin)=30.124 temperature=2.100 | | Etotal =42.117 grad(E)=0.226 E(BOND)=26.623 E(ANGL)=21.074 | | E(DIHE)=5.020 E(IMPR)=8.312 E(VDW )=11.086 E(ELEC)=24.272 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10851.372 E(kin)=2891.552 temperature=201.593 | | Etotal =-13742.924 grad(E)=22.857 E(BOND)=1228.184 E(ANGL)=883.108 | | E(DIHE)=2268.396 E(IMPR)=222.688 E(VDW )=945.050 E(ELEC)=-19332.637 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=30.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.399 E(kin)=32.521 temperature=2.267 | | Etotal =129.712 grad(E)=0.374 E(BOND)=25.492 E(ANGL)=30.708 | | E(DIHE)=8.423 E(IMPR)=10.864 E(VDW )=40.523 E(ELEC)=126.202 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11014.927 E(kin)=2860.270 temperature=199.412 | | Etotal =-13875.197 grad(E)=22.652 E(BOND)=1215.194 E(ANGL)=917.262 | | E(DIHE)=2244.664 E(IMPR)=223.887 E(VDW )=1043.168 E(ELEC)=-19561.862 | | E(HARM)=0.000 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=29.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11023.841 E(kin)=2867.971 temperature=199.949 | | Etotal =-13891.812 grad(E)=22.486 E(BOND)=1213.712 E(ANGL)=870.597 | | E(DIHE)=2258.019 E(IMPR)=216.713 E(VDW )=987.242 E(ELEC)=-19480.256 | | E(HARM)=0.000 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=29.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.648 E(kin)=20.695 temperature=1.443 | | Etotal =21.108 grad(E)=0.222 E(BOND)=21.137 E(ANGL)=15.580 | | E(DIHE)=5.101 E(IMPR)=5.773 E(VDW )=32.429 E(ELEC)=36.611 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=1.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10894.489 E(kin)=2885.657 temperature=201.182 | | Etotal =-13780.146 grad(E)=22.764 E(BOND)=1224.566 E(ANGL)=879.980 | | E(DIHE)=2265.802 E(IMPR)=221.194 E(VDW )=955.598 E(ELEC)=-19369.542 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=30.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.427 E(kin)=31.694 temperature=2.210 | | Etotal =129.949 grad(E)=0.378 E(BOND)=25.266 E(ANGL)=28.236 | | E(DIHE)=8.939 E(IMPR)=10.176 E(VDW )=42.759 E(ELEC)=127.930 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.02696 0.01101 -0.00882 ang. mom. [amu A/ps] :-128746.15986 18664.50496 190795.23132 kin. ener. [Kcal/mol] : 0.26623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11386.256 E(kin)=2464.703 temperature=171.834 | | Etotal =-13850.959 grad(E)=22.747 E(BOND)=1197.892 E(ANGL)=952.935 | | E(DIHE)=2244.664 E(IMPR)=229.754 E(VDW )=1043.168 E(ELEC)=-19561.862 | | E(HARM)=0.000 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=29.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11727.911 E(kin)=2513.616 temperature=175.244 | | Etotal =-14241.527 grad(E)=21.119 E(BOND)=1167.838 E(ANGL)=779.389 | | E(DIHE)=2262.450 E(IMPR)=203.265 E(VDW )=947.577 E(ELEC)=-19647.059 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=32.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11571.209 E(kin)=2552.126 temperature=177.929 | | Etotal =-14123.336 grad(E)=21.539 E(BOND)=1162.442 E(ANGL)=816.675 | | E(DIHE)=2260.339 E(IMPR)=204.586 E(VDW )=959.843 E(ELEC)=-19572.022 | | E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=31.767 | | 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)=107.636 E(kin)=24.363 temperature=1.699 | | Etotal =102.287 grad(E)=0.343 E(BOND)=20.917 E(ANGL)=30.152 | | E(DIHE)=5.557 E(IMPR)=7.623 E(VDW )=36.595 E(ELEC)=36.422 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=2.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11802.208 E(kin)=2548.706 temperature=177.690 | | Etotal =-14350.914 grad(E)=21.081 E(BOND)=1170.652 E(ANGL)=776.576 | | E(DIHE)=2265.367 E(IMPR)=198.256 E(VDW )=1093.019 E(ELEC)=-19893.420 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=29.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11749.771 E(kin)=2520.275 temperature=175.708 | | Etotal =-14270.046 grad(E)=21.186 E(BOND)=1154.271 E(ANGL)=788.839 | | E(DIHE)=2263.726 E(IMPR)=200.452 E(VDW )=1037.626 E(ELEC)=-19756.701 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=27.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.894 E(kin)=24.289 temperature=1.693 | | Etotal =34.381 grad(E)=0.218 E(BOND)=20.739 E(ANGL)=20.545 | | E(DIHE)=3.644 E(IMPR)=7.424 E(VDW )=44.956 E(ELEC)=72.464 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=2.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11660.490 E(kin)=2536.201 temperature=176.818 | | Etotal =-14196.691 grad(E)=21.363 E(BOND)=1158.357 E(ANGL)=802.757 | | E(DIHE)=2262.032 E(IMPR)=202.519 E(VDW )=998.735 E(ELEC)=-19664.361 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=29.473 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.926 E(kin)=29.076 temperature=2.027 | | Etotal =105.846 grad(E)=0.337 E(BOND)=21.225 E(ANGL)=29.314 | | E(DIHE)=4.995 E(IMPR)=7.803 E(VDW )=56.504 E(ELEC)=108.699 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11832.520 E(kin)=2505.986 temperature=174.712 | | Etotal =-14338.506 grad(E)=21.027 E(BOND)=1163.881 E(ANGL)=777.179 | | E(DIHE)=2261.338 E(IMPR)=204.373 E(VDW )=1110.791 E(ELEC)=-19896.509 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=29.493 | | 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)=-11821.023 E(kin)=2512.479 temperature=175.164 | | Etotal =-14333.502 grad(E)=21.056 E(BOND)=1147.405 E(ANGL)=783.544 | | E(DIHE)=2263.140 E(IMPR)=201.102 E(VDW )=1103.779 E(ELEC)=-19871.677 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=27.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.232 E(kin)=15.668 temperature=1.092 | | Etotal =17.466 grad(E)=0.147 E(BOND)=17.659 E(ANGL)=10.860 | | E(DIHE)=3.977 E(IMPR)=8.753 E(VDW )=12.927 E(ELEC)=25.496 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=2.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11714.001 E(kin)=2528.293 temperature=176.267 | | Etotal =-14242.295 grad(E)=21.260 E(BOND)=1154.706 E(ANGL)=796.353 | | E(DIHE)=2262.401 E(IMPR)=202.047 E(VDW )=1033.750 E(ELEC)=-19733.467 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=28.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.608 E(kin)=27.757 temperature=1.935 | | Etotal =108.305 grad(E)=0.322 E(BOND)=20.759 E(ANGL)=26.348 | | E(DIHE)=4.709 E(IMPR)=8.159 E(VDW )=68.090 E(ELEC)=132.833 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=3.261 | | 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 632073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11875.157 E(kin)=2520.471 temperature=175.722 | | Etotal =-14395.628 grad(E)=20.961 E(BOND)=1146.052 E(ANGL)=764.722 | | E(DIHE)=2261.208 E(IMPR)=212.568 E(VDW )=1019.635 E(ELEC)=-19839.635 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=27.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11843.124 E(kin)=2515.847 temperature=175.399 | | Etotal =-14358.971 grad(E)=20.982 E(BOND)=1146.055 E(ANGL)=784.027 | | E(DIHE)=2257.955 E(IMPR)=200.971 E(VDW )=1076.032 E(ELEC)=-19866.716 | | E(HARM)=0.000 E(CDIH)=11.663 E(NCS )=0.000 E(NOE )=31.041 | | 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)=15.661 E(kin)=13.518 temperature=0.942 | | Etotal =22.564 grad(E)=0.119 E(BOND)=18.346 E(ANGL)=12.292 | | E(DIHE)=4.987 E(IMPR)=6.738 E(VDW )=30.696 E(ELEC)=23.896 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=1.628 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11746.282 E(kin)=2525.182 temperature=176.050 | | Etotal =-14271.464 grad(E)=21.191 E(BOND)=1152.543 E(ANGL)=793.271 | | E(DIHE)=2261.290 E(IMPR)=201.778 E(VDW )=1044.320 E(ELEC)=-19766.779 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=29.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.258 E(kin)=25.546 temperature=1.781 | | Etotal =107.132 grad(E)=0.310 E(BOND)=20.528 E(ANGL)=24.227 | | E(DIHE)=5.153 E(IMPR)=7.842 E(VDW )=63.623 E(ELEC)=129.249 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=3.091 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.01284 0.00010 0.02412 ang. mom. [amu A/ps] : 148.13767 -87849.91455-101398.85989 kin. ener. [Kcal/mol] : 0.21463 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12234.504 E(kin)=2133.626 temperature=148.752 | | Etotal =-14368.131 grad(E)=21.118 E(BOND)=1136.709 E(ANGL)=794.646 | | E(DIHE)=2261.208 E(IMPR)=219.485 E(VDW )=1019.635 E(ELEC)=-19839.635 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=27.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12570.107 E(kin)=2179.535 temperature=151.952 | | Etotal =-14749.642 grad(E)=19.705 E(BOND)=1069.481 E(ANGL)=698.981 | | E(DIHE)=2253.438 E(IMPR)=184.664 E(VDW )=1094.330 E(ELEC)=-20088.874 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=29.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12433.508 E(kin)=2193.088 temperature=152.897 | | Etotal =-14626.596 grad(E)=20.188 E(BOND)=1093.366 E(ANGL)=726.986 | | E(DIHE)=2255.463 E(IMPR)=195.361 E(VDW )=1025.072 E(ELEC)=-19966.602 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=31.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.231 E(kin)=22.539 temperature=1.571 | | Etotal =93.086 grad(E)=0.282 E(BOND)=25.557 E(ANGL)=20.072 | | E(DIHE)=7.044 E(IMPR)=6.613 E(VDW )=25.763 E(ELEC)=77.538 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=3.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12619.223 E(kin)=2173.367 temperature=151.522 | | Etotal =-14792.590 grad(E)=19.798 E(BOND)=1102.603 E(ANGL)=680.842 | | E(DIHE)=2266.193 E(IMPR)=181.994 E(VDW )=1158.099 E(ELEC)=-20230.623 | | E(HARM)=0.000 E(CDIH)=14.607 E(NCS )=0.000 E(NOE )=33.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12591.059 E(kin)=2157.366 temperature=150.407 | | Etotal =-14748.424 grad(E)=19.845 E(BOND)=1083.213 E(ANGL)=708.682 | | E(DIHE)=2261.979 E(IMPR)=186.753 E(VDW )=1120.314 E(ELEC)=-20150.912 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=29.649 | | 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)=12.261 E(kin)=14.690 temperature=1.024 | | Etotal =20.515 grad(E)=0.139 E(BOND)=20.315 E(ANGL)=13.506 | | E(DIHE)=4.630 E(IMPR)=5.541 E(VDW )=21.044 E(ELEC)=47.611 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=1.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12512.283 E(kin)=2175.227 temperature=151.652 | | Etotal =-14687.510 grad(E)=20.017 E(BOND)=1088.290 E(ANGL)=717.834 | | E(DIHE)=2258.721 E(IMPR)=191.057 E(VDW )=1072.693 E(ELEC)=-20058.757 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=30.755 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.708 E(kin)=26.095 temperature=1.819 | | Etotal =90.849 grad(E)=0.281 E(BOND)=23.637 E(ANGL)=19.401 | | E(DIHE)=6.793 E(IMPR)=7.466 E(VDW )=53.114 E(ELEC)=112.392 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12651.491 E(kin)=2173.463 temperature=151.529 | | Etotal =-14824.953 grad(E)=19.505 E(BOND)=1076.038 E(ANGL)=692.825 | | E(DIHE)=2266.554 E(IMPR)=175.306 E(VDW )=1139.714 E(ELEC)=-20211.585 | | E(HARM)=0.000 E(CDIH)=12.765 E(NCS )=0.000 E(NOE )=23.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12644.073 E(kin)=2155.298 temperature=150.263 | | Etotal =-14799.371 grad(E)=19.746 E(BOND)=1081.658 E(ANGL)=690.520 | | E(DIHE)=2260.753 E(IMPR)=184.190 E(VDW )=1153.765 E(ELEC)=-20208.137 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=26.055 | | 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)=7.561 E(kin)=19.314 temperature=1.347 | | Etotal =17.473 grad(E)=0.124 E(BOND)=20.912 E(ANGL)=13.019 | | E(DIHE)=4.312 E(IMPR)=5.128 E(VDW )=12.298 E(ELEC)=19.577 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12556.213 E(kin)=2168.584 temperature=151.189 | | Etotal =-14724.797 grad(E)=19.927 E(BOND)=1086.079 E(ANGL)=708.730 | | E(DIHE)=2259.398 E(IMPR)=188.768 E(VDW )=1099.717 E(ELEC)=-20108.551 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=29.188 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.430 E(kin)=25.817 temperature=1.800 | | Etotal =91.568 grad(E)=0.272 E(BOND)=22.978 E(ANGL)=21.754 | | E(DIHE)=6.154 E(IMPR)=7.510 E(VDW )=58.238 E(ELEC)=116.223 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=3.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12693.670 E(kin)=2142.949 temperature=149.402 | | Etotal =-14836.619 grad(E)=19.925 E(BOND)=1103.055 E(ANGL)=690.451 | | E(DIHE)=2249.308 E(IMPR)=200.354 E(VDW )=1182.656 E(ELEC)=-20304.986 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=34.146 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12668.921 E(kin)=2156.524 temperature=150.348 | | Etotal =-14825.446 grad(E)=19.745 E(BOND)=1073.326 E(ANGL)=703.223 | | E(DIHE)=2255.042 E(IMPR)=184.189 E(VDW )=1153.774 E(ELEC)=-20234.146 | | E(HARM)=0.000 E(CDIH)=11.697 E(NCS )=0.000 E(NOE )=27.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.525 E(kin)=11.485 temperature=0.801 | | Etotal =18.443 grad(E)=0.139 E(BOND)=22.006 E(ANGL)=18.147 | | E(DIHE)=3.987 E(IMPR)=7.710 E(VDW )=17.996 E(ELEC)=55.663 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=3.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12584.390 E(kin)=2165.569 temperature=150.979 | | Etotal =-14749.959 grad(E)=19.881 E(BOND)=1082.891 E(ANGL)=707.353 | | E(DIHE)=2258.309 E(IMPR)=187.623 E(VDW )=1113.231 E(ELEC)=-20139.950 | | E(HARM)=0.000 E(CDIH)=11.829 E(NCS )=0.000 E(NOE )=28.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.044 E(kin)=23.667 temperature=1.650 | | Etotal =90.956 grad(E)=0.258 E(BOND)=23.400 E(ANGL)=21.046 | | E(DIHE)=5.995 E(IMPR)=7.816 E(VDW )=56.326 E(ELEC)=117.742 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=3.592 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.00358 0.00599 0.00633 ang. mom. [amu A/ps] : 23049.96468 -58499.49787 37792.03697 kin. ener. [Kcal/mol] : 0.02552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12967.464 E(kin)=1836.220 temperature=128.017 | | Etotal =-14803.683 grad(E)=20.107 E(BOND)=1103.055 E(ANGL)=718.422 | | E(DIHE)=2249.308 E(IMPR)=205.319 E(VDW )=1182.656 E(ELEC)=-20304.986 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=34.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13376.039 E(kin)=1809.743 temperature=126.171 | | Etotal =-15185.782 grad(E)=18.400 E(BOND)=1003.523 E(ANGL)=628.758 | | E(DIHE)=2269.946 E(IMPR)=173.025 E(VDW )=1116.272 E(ELEC)=-20418.743 | | E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=26.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13240.995 E(kin)=1841.909 temperature=128.414 | | Etotal =-15082.904 grad(E)=18.671 E(BOND)=1004.842 E(ANGL)=651.560 | | E(DIHE)=2262.314 E(IMPR)=170.477 E(VDW )=1136.087 E(ELEC)=-20346.339 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=26.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.792 E(kin)=32.595 temperature=2.272 | | Etotal =91.489 grad(E)=0.361 E(BOND)=19.468 E(ANGL)=24.878 | | E(DIHE)=7.299 E(IMPR)=8.931 E(VDW )=19.821 E(ELEC)=36.894 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13450.452 E(kin)=1802.079 temperature=125.637 | | Etotal =-15252.531 grad(E)=17.962 E(BOND)=997.300 E(ANGL)=591.614 | | E(DIHE)=2263.271 E(IMPR)=168.915 E(VDW )=1188.722 E(ELEC)=-20503.827 | | E(HARM)=0.000 E(CDIH)=11.993 E(NCS )=0.000 E(NOE )=29.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13404.338 E(kin)=1801.300 temperature=125.583 | | Etotal =-15205.638 grad(E)=18.267 E(BOND)=993.016 E(ANGL)=615.265 | | E(DIHE)=2264.741 E(IMPR)=168.694 E(VDW )=1153.696 E(ELEC)=-20438.315 | | E(HARM)=0.000 E(CDIH)=11.599 E(NCS )=0.000 E(NOE )=25.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.144 E(kin)=15.681 temperature=1.093 | | Etotal =29.814 grad(E)=0.221 E(BOND)=15.806 E(ANGL)=15.443 | | E(DIHE)=3.499 E(IMPR)=4.531 E(VDW )=20.808 E(ELEC)=34.612 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13322.667 E(kin)=1821.604 temperature=126.998 | | Etotal =-15144.271 grad(E)=18.469 E(BOND)=998.929 E(ANGL)=633.413 | | E(DIHE)=2263.528 E(IMPR)=169.586 E(VDW )=1144.892 E(ELEC)=-20392.327 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=25.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.200 E(kin)=32.656 temperature=2.277 | | Etotal =91.627 grad(E)=0.361 E(BOND)=18.692 E(ANGL)=27.532 | | E(DIHE)=5.851 E(IMPR)=7.137 E(VDW )=22.146 E(ELEC)=58.262 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=3.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13450.104 E(kin)=1795.773 temperature=125.197 | | Etotal =-15245.877 grad(E)=18.102 E(BOND)=980.132 E(ANGL)=610.209 | | E(DIHE)=2253.905 E(IMPR)=162.592 E(VDW )=1232.507 E(ELEC)=-20519.268 | | E(HARM)=0.000 E(CDIH)=9.009 E(NCS )=0.000 E(NOE )=25.039 | | 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)=-13448.548 E(kin)=1792.999 temperature=125.004 | | Etotal =-15241.547 grad(E)=18.146 E(BOND)=989.963 E(ANGL)=618.230 | | E(DIHE)=2256.380 E(IMPR)=162.287 E(VDW )=1219.975 E(ELEC)=-20527.722 | | E(HARM)=0.000 E(CDIH)=11.740 E(NCS )=0.000 E(NOE )=27.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.069 E(kin)=12.391 temperature=0.864 | | Etotal =14.103 grad(E)=0.191 E(BOND)=15.909 E(ANGL)=12.166 | | E(DIHE)=5.895 E(IMPR)=5.100 E(VDW )=15.769 E(ELEC)=20.189 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=1.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13364.627 E(kin)=1812.069 temperature=126.333 | | Etotal =-15176.696 grad(E)=18.361 E(BOND)=995.940 E(ANGL)=628.352 | | E(DIHE)=2261.145 E(IMPR)=167.153 E(VDW )=1169.920 E(ELEC)=-20437.459 | | E(HARM)=0.000 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=26.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.367 E(kin)=30.724 temperature=2.142 | | Etotal =88.126 grad(E)=0.349 E(BOND)=18.307 E(ANGL)=24.615 | | E(DIHE)=6.765 E(IMPR)=7.380 E(VDW )=40.775 E(ELEC)=80.452 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=2.757 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13430.385 E(kin)=1785.620 temperature=124.489 | | Etotal =-15216.005 grad(E)=18.243 E(BOND)=976.268 E(ANGL)=614.532 | | E(DIHE)=2255.635 E(IMPR)=166.167 E(VDW )=1158.200 E(ELEC)=-20428.400 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=27.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13439.720 E(kin)=1790.433 temperature=124.825 | | Etotal =-15230.153 grad(E)=18.153 E(BOND)=990.824 E(ANGL)=620.424 | | E(DIHE)=2255.214 E(IMPR)=160.308 E(VDW )=1186.744 E(ELEC)=-20486.983 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=31.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.850 E(kin)=13.788 temperature=0.961 | | Etotal =19.495 grad(E)=0.148 E(BOND)=14.883 E(ANGL)=12.408 | | E(DIHE)=2.625 E(IMPR)=7.132 E(VDW )=17.489 E(ELEC)=34.297 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13383.400 E(kin)=1806.660 temperature=125.956 | | Etotal =-15190.060 grad(E)=18.309 E(BOND)=994.661 E(ANGL)=626.370 | | E(DIHE)=2259.662 E(IMPR)=165.441 E(VDW )=1174.126 E(ELEC)=-20449.840 | | E(HARM)=0.000 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=27.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.690 E(kin)=29.039 temperature=2.025 | | Etotal =80.345 grad(E)=0.324 E(BOND)=17.654 E(ANGL)=22.466 | | E(DIHE)=6.530 E(IMPR)=7.896 E(VDW )=37.102 E(ELEC)=74.889 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=4.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00290 -0.00546 -0.00470 ang. mom. [amu A/ps] : -56074.27195 -91527.42949-122147.71630 kin. ener. [Kcal/mol] : 0.01736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13759.251 E(kin)=1434.805 temperature=100.031 | | Etotal =-15194.057 grad(E)=18.371 E(BOND)=976.268 E(ANGL)=636.481 | | E(DIHE)=2255.635 E(IMPR)=166.167 E(VDW )=1158.200 E(ELEC)=-20428.400 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=27.017 | | 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 642241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14187.409 E(kin)=1440.228 temperature=100.409 | | Etotal =-15627.637 grad(E)=16.225 E(BOND)=897.742 E(ANGL)=540.111 | | E(DIHE)=2260.754 E(IMPR)=140.871 E(VDW )=1208.566 E(ELEC)=-20715.494 | | E(HARM)=0.000 E(CDIH)=8.881 E(NCS )=0.000 E(NOE )=30.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14017.450 E(kin)=1485.963 temperature=103.598 | | Etotal =-15503.413 grad(E)=16.735 E(BOND)=924.034 E(ANGL)=566.618 | | E(DIHE)=2257.233 E(IMPR)=147.861 E(VDW )=1151.537 E(ELEC)=-20593.154 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=31.488 | | 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)=132.803 E(kin)=25.585 temperature=1.784 | | Etotal =115.050 grad(E)=0.448 E(BOND)=19.880 E(ANGL)=27.476 | | E(DIHE)=2.610 E(IMPR)=5.111 E(VDW )=23.739 E(ELEC)=93.529 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14230.266 E(kin)=1439.279 temperature=100.343 | | Etotal =-15669.545 grad(E)=15.938 E(BOND)=909.445 E(ANGL)=519.613 | | E(DIHE)=2258.628 E(IMPR)=143.024 E(VDW )=1261.951 E(ELEC)=-20799.611 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=25.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14204.903 E(kin)=1439.457 temperature=100.356 | | Etotal =-15644.359 grad(E)=16.236 E(BOND)=901.570 E(ANGL)=534.117 | | E(DIHE)=2257.343 E(IMPR)=145.647 E(VDW )=1257.920 E(ELEC)=-20778.467 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=27.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.766 E(kin)=12.837 temperature=0.895 | | Etotal =18.492 grad(E)=0.237 E(BOND)=12.874 E(ANGL)=11.512 | | E(DIHE)=2.892 E(IMPR)=7.965 E(VDW )=15.483 E(ELEC)=31.567 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.247 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14111.177 E(kin)=1462.710 temperature=101.977 | | Etotal =-15573.886 grad(E)=16.486 E(BOND)=912.802 E(ANGL)=550.368 | | E(DIHE)=2257.288 E(IMPR)=146.754 E(VDW )=1204.729 E(ELEC)=-20685.810 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=29.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.936 E(kin)=30.828 temperature=2.149 | | Etotal =108.424 grad(E)=0.437 E(BOND)=20.165 E(ANGL)=26.605 | | E(DIHE)=2.755 E(IMPR)=6.783 E(VDW )=56.841 E(ELEC)=116.006 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=3.432 | | 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 642316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14235.798 E(kin)=1444.236 temperature=100.689 | | Etotal =-15680.034 grad(E)=15.936 E(BOND)=884.138 E(ANGL)=538.277 | | E(DIHE)=2254.731 E(IMPR)=145.677 E(VDW )=1224.322 E(ELEC)=-20769.250 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=28.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14229.332 E(kin)=1435.052 temperature=100.049 | | Etotal =-15664.384 grad(E)=16.165 E(BOND)=895.981 E(ANGL)=528.438 | | E(DIHE)=2255.866 E(IMPR)=146.165 E(VDW )=1240.557 E(ELEC)=-20768.071 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=25.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.212 E(kin)=11.147 temperature=0.777 | | Etotal =12.706 grad(E)=0.176 E(BOND)=17.344 E(ANGL)=10.883 | | E(DIHE)=2.325 E(IMPR)=4.057 E(VDW )=6.903 E(ELEC)=18.072 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=1.553 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14150.562 E(kin)=1453.490 temperature=101.334 | | Etotal =-15604.052 grad(E)=16.379 E(BOND)=907.195 E(ANGL)=543.058 | | E(DIHE)=2256.814 E(IMPR)=146.558 E(VDW )=1216.671 E(ELEC)=-20713.230 | | E(HARM)=0.000 E(CDIH)=10.755 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.052 E(kin)=29.069 temperature=2.027 | | Etotal =98.544 grad(E)=0.400 E(BOND)=20.838 E(ANGL)=24.864 | | E(DIHE)=2.704 E(IMPR)=6.019 E(VDW )=49.549 E(ELEC)=102.879 | | E(HARM)=0.000 E(CDIH)=1.303 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 642657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14236.203 E(kin)=1438.850 temperature=100.313 | | Etotal =-15675.053 grad(E)=16.250 E(BOND)=904.407 E(ANGL)=542.936 | | E(DIHE)=2245.490 E(IMPR)=154.468 E(VDW )=1210.058 E(ELEC)=-20774.606 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=32.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14235.393 E(kin)=1434.721 temperature=100.026 | | Etotal =-15670.114 grad(E)=16.167 E(BOND)=896.520 E(ANGL)=538.644 | | E(DIHE)=2251.706 E(IMPR)=147.172 E(VDW )=1228.445 E(ELEC)=-20770.092 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=27.193 | | 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)=5.382 E(kin)=9.676 temperature=0.675 | | Etotal =10.497 grad(E)=0.128 E(BOND)=17.105 E(ANGL)=15.141 | | E(DIHE)=3.756 E(IMPR)=4.009 E(VDW )=11.416 E(ELEC)=19.317 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=3.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14171.770 E(kin)=1448.798 temperature=101.007 | | Etotal =-15620.568 grad(E)=16.326 E(BOND)=904.526 E(ANGL)=541.954 | | E(DIHE)=2255.537 E(IMPR)=146.711 E(VDW )=1219.615 E(ELEC)=-20727.446 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=27.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.933 E(kin)=26.893 temperature=1.875 | | Etotal =90.161 grad(E)=0.364 E(BOND)=20.499 E(ANGL)=22.905 | | E(DIHE)=3.729 E(IMPR)=5.591 E(VDW )=43.588 E(ELEC)=92.939 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=3.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.00925 -0.01172 0.00303 ang. mom. [amu A/ps] : 19366.11093 14182.96018 11673.28823 kin. ener. [Kcal/mol] : 0.06676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14616.694 E(kin)=1058.359 temperature=73.786 | | Etotal =-15675.053 grad(E)=16.250 E(BOND)=904.407 E(ANGL)=542.936 | | E(DIHE)=2245.490 E(IMPR)=154.468 E(VDW )=1210.058 E(ELEC)=-20774.606 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=32.992 | | 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 643397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14965.170 E(kin)=1078.313 temperature=75.178 | | Etotal =-16043.484 grad(E)=14.372 E(BOND)=820.452 E(ANGL)=464.727 | | E(DIHE)=2242.049 E(IMPR)=129.704 E(VDW )=1242.210 E(ELEC)=-20980.604 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=24.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14833.969 E(kin)=1118.386 temperature=77.971 | | Etotal =-15952.355 grad(E)=14.562 E(BOND)=830.205 E(ANGL)=475.232 | | E(DIHE)=2245.549 E(IMPR)=129.601 E(VDW )=1224.132 E(ELEC)=-20893.585 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=26.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.782 E(kin)=26.045 temperature=1.816 | | Etotal =94.585 grad(E)=0.485 E(BOND)=16.985 E(ANGL)=24.067 | | E(DIHE)=2.974 E(IMPR)=6.050 E(VDW )=5.422 E(ELEC)=55.617 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.976 | | 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 643697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15006.876 E(kin)=1088.600 temperature=75.895 | | Etotal =-16095.477 grad(E)=13.901 E(BOND)=825.496 E(ANGL)=431.565 | | E(DIHE)=2247.767 E(IMPR)=127.656 E(VDW )=1309.905 E(ELEC)=-21075.060 | | E(HARM)=0.000 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=27.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14999.852 E(kin)=1080.733 temperature=75.346 | | Etotal =-16080.585 grad(E)=14.044 E(BOND)=817.685 E(ANGL)=449.466 | | E(DIHE)=2246.589 E(IMPR)=125.837 E(VDW )=1284.374 E(ELEC)=-21040.600 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=25.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.123 E(kin)=12.989 temperature=0.906 | | Etotal =13.667 grad(E)=0.241 E(BOND)=11.877 E(ANGL)=10.312 | | E(DIHE)=2.280 E(IMPR)=3.701 E(VDW )=14.775 E(ELEC)=22.638 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=1.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14916.911 E(kin)=1099.559 temperature=76.659 | | Etotal =-16016.470 grad(E)=14.303 E(BOND)=823.945 E(ANGL)=462.349 | | E(DIHE)=2246.069 E(IMPR)=127.719 E(VDW )=1254.253 E(ELEC)=-20967.092 | | E(HARM)=0.000 E(CDIH)=10.145 E(NCS )=0.000 E(NOE )=26.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.408 E(kin)=27.892 temperature=1.945 | | Etotal =93.152 grad(E)=0.462 E(BOND)=15.936 E(ANGL)=22.555 | | E(DIHE)=2.700 E(IMPR)=5.357 E(VDW )=32.111 E(ELEC)=84.890 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=2.458 | | 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 644881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15027.470 E(kin)=1080.709 temperature=75.345 | | Etotal =-16108.179 grad(E)=13.912 E(BOND)=814.378 E(ANGL)=442.121 | | E(DIHE)=2250.321 E(IMPR)=119.987 E(VDW )=1340.463 E(ELEC)=-21115.442 | | E(HARM)=0.000 E(CDIH)=10.662 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15017.546 E(kin)=1078.221 temperature=75.171 | | Etotal =-16095.767 grad(E)=13.990 E(BOND)=818.575 E(ANGL)=447.687 | | E(DIHE)=2248.886 E(IMPR)=125.475 E(VDW )=1332.874 E(ELEC)=-21104.364 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.360 E(kin)=8.454 temperature=0.589 | | Etotal =10.918 grad(E)=0.144 E(BOND)=9.478 E(ANGL)=8.003 | | E(DIHE)=2.474 E(IMPR)=5.656 E(VDW )=11.251 E(ELEC)=17.636 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=2.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14950.456 E(kin)=1092.447 temperature=76.163 | | Etotal =-16042.902 grad(E)=14.199 E(BOND)=822.155 E(ANGL)=457.462 | | E(DIHE)=2247.008 E(IMPR)=126.971 E(VDW )=1280.460 E(ELEC)=-21012.850 | | E(HARM)=0.000 E(CDIH)=10.049 E(NCS )=0.000 E(NOE )=25.842 | | 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 150 steps ----------------------- | E(kin)+E(total)=104.856 E(kin)=25.370 temperature=1.769 | | Etotal =84.982 grad(E)=0.414 E(BOND)=14.341 E(ANGL)=20.206 | | E(DIHE)=2.944 E(IMPR)=5.560 E(VDW )=45.861 E(ELEC)=95.369 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=2.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15019.419 E(kin)=1066.162 temperature=74.330 | | Etotal =-16085.581 grad(E)=14.162 E(BOND)=811.029 E(ANGL)=454.186 | | E(DIHE)=2247.838 E(IMPR)=131.733 E(VDW )=1298.826 E(ELEC)=-21065.175 | | E(HARM)=0.000 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=23.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15029.586 E(kin)=1074.585 temperature=74.918 | | Etotal =-16104.170 grad(E)=13.961 E(BOND)=815.301 E(ANGL)=455.939 | | E(DIHE)=2246.904 E(IMPR)=125.723 E(VDW )=1313.789 E(ELEC)=-21099.280 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=27.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.672 E(kin)=7.318 temperature=0.510 | | Etotal =8.780 grad(E)=0.131 E(BOND)=10.250 E(ANGL)=8.351 | | E(DIHE)=1.475 E(IMPR)=5.458 E(VDW )=9.897 E(ELEC)=12.996 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14970.238 E(kin)=1087.981 temperature=75.852 | | Etotal =-16058.219 grad(E)=14.139 E(BOND)=820.441 E(ANGL)=457.081 | | E(DIHE)=2246.982 E(IMPR)=126.659 E(VDW )=1288.792 E(ELEC)=-21034.457 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=26.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.074 E(kin)=23.579 temperature=1.644 | | Etotal =78.355 grad(E)=0.378 E(BOND)=13.759 E(ANGL)=18.002 | | E(DIHE)=2.654 E(IMPR)=5.561 E(VDW )=42.546 E(ELEC)=90.909 | | E(HARM)=0.000 E(CDIH)=1.206 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.00282 0.00188 0.00443 ang. mom. [amu A/ps] : 24806.80129 39363.55507 -32205.77922 kin. ener. [Kcal/mol] : 0.00896 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15362.825 E(kin)=722.757 temperature=50.389 | | Etotal =-16085.581 grad(E)=14.162 E(BOND)=811.029 E(ANGL)=454.186 | | E(DIHE)=2247.838 E(IMPR)=131.733 E(VDW )=1298.826 E(ELEC)=-21065.175 | | E(HARM)=0.000 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=23.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15761.664 E(kin)=735.786 temperature=51.297 | | Etotal =-16497.450 grad(E)=11.496 E(BOND)=715.152 E(ANGL)=365.260 | | E(DIHE)=2246.034 E(IMPR)=99.194 E(VDW )=1340.441 E(ELEC)=-21300.243 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=27.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15617.482 E(kin)=765.615 temperature=53.377 | | Etotal =-16383.097 grad(E)=12.059 E(BOND)=742.625 E(ANGL)=389.236 | | E(DIHE)=2245.735 E(IMPR)=109.324 E(VDW )=1284.298 E(ELEC)=-21190.448 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=26.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.701 E(kin)=27.572 temperature=1.922 | | Etotal =98.536 grad(E)=0.524 E(BOND)=18.288 E(ANGL)=20.780 | | E(DIHE)=1.443 E(IMPR)=5.557 E(VDW )=26.356 E(ELEC)=72.909 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=0.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15801.194 E(kin)=724.978 temperature=50.544 | | Etotal =-16526.172 grad(E)=11.169 E(BOND)=733.782 E(ANGL)=352.984 | | E(DIHE)=2245.254 E(IMPR)=103.282 E(VDW )=1382.733 E(ELEC)=-21378.330 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=26.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15788.814 E(kin)=721.483 temperature=50.300 | | Etotal =-16510.297 grad(E)=11.431 E(BOND)=726.085 E(ANGL)=370.567 | | E(DIHE)=2243.688 E(IMPR)=102.935 E(VDW )=1366.855 E(ELEC)=-21354.873 | | E(HARM)=0.000 E(CDIH)=8.946 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)=9.614 E(kin)=10.324 temperature=0.720 | | Etotal =11.699 grad(E)=0.182 E(BOND)=9.209 E(ANGL)=7.174 | | E(DIHE)=2.367 E(IMPR)=2.983 E(VDW )=12.940 E(ELEC)=19.103 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=1.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15703.148 E(kin)=743.549 temperature=51.839 | | Etotal =-16446.697 grad(E)=11.745 E(BOND)=734.355 E(ANGL)=379.901 | | E(DIHE)=2244.711 E(IMPR)=106.129 E(VDW )=1325.576 E(ELEC)=-21272.661 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=26.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.117 E(kin)=30.337 temperature=2.115 | | Etotal =94.700 grad(E)=0.502 E(BOND)=16.674 E(ANGL)=18.132 | | E(DIHE)=2.211 E(IMPR)=5.486 E(VDW )=46.206 E(ELEC)=97.976 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=1.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15799.287 E(kin)=721.292 temperature=50.287 | | Etotal =-16520.579 grad(E)=11.300 E(BOND)=736.984 E(ANGL)=360.049 | | E(DIHE)=2252.957 E(IMPR)=100.054 E(VDW )=1389.858 E(ELEC)=-21396.349 | | E(HARM)=0.000 E(CDIH)=11.779 E(NCS )=0.000 E(NOE )=24.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15809.309 E(kin)=716.964 temperature=49.985 | | Etotal =-16526.273 grad(E)=11.353 E(BOND)=727.659 E(ANGL)=359.429 | | E(DIHE)=2249.967 E(IMPR)=101.600 E(VDW )=1399.722 E(ELEC)=-21399.628 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=26.217 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.897 E(kin)=8.807 temperature=0.614 | | Etotal =10.014 grad(E)=0.187 E(BOND)=8.384 E(ANGL)=5.606 | | E(DIHE)=3.076 E(IMPR)=2.347 E(VDW )=7.938 E(ELEC)=17.311 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=0.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15738.535 E(kin)=734.687 temperature=51.221 | | Etotal =-16473.222 grad(E)=11.614 E(BOND)=732.123 E(ANGL)=373.077 | | E(DIHE)=2246.463 E(IMPR)=104.620 E(VDW )=1350.292 E(ELEC)=-21314.983 | | E(HARM)=0.000 E(CDIH)=9.108 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 150 steps ----------------------- | E(kin)+E(total)=110.869 E(kin)=28.222 temperature=1.968 | | Etotal =86.136 grad(E)=0.463 E(BOND)=14.790 E(ANGL)=17.967 | | E(DIHE)=3.543 E(IMPR)=5.144 E(VDW )=51.634 E(ELEC)=100.408 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=1.108 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15787.889 E(kin)=705.696 temperature=49.200 | | Etotal =-16493.585 grad(E)=11.693 E(BOND)=740.032 E(ANGL)=379.599 | | E(DIHE)=2246.037 E(IMPR)=110.199 E(VDW )=1354.235 E(ELEC)=-21360.964 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=29.539 | | 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)=-15794.442 E(kin)=715.752 temperature=49.901 | | Etotal =-16510.194 grad(E)=11.417 E(BOND)=724.199 E(ANGL)=371.673 | | E(DIHE)=2248.489 E(IMPR)=102.893 E(VDW )=1351.814 E(ELEC)=-21342.812 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=25.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.613 E(kin)=7.826 temperature=0.546 | | Etotal =8.703 grad(E)=0.216 E(BOND)=9.766 E(ANGL)=6.533 | | E(DIHE)=2.565 E(IMPR)=2.811 E(VDW )=22.031 E(ELEC)=20.783 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=2.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15752.512 E(kin)=729.953 temperature=50.891 | | Etotal =-16482.465 grad(E)=11.565 E(BOND)=730.142 E(ANGL)=372.726 | | E(DIHE)=2246.970 E(IMPR)=104.188 E(VDW )=1350.672 E(ELEC)=-21321.940 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=25.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.029 E(kin)=26.075 temperature=1.818 | | Etotal =76.418 grad(E)=0.424 E(BOND)=14.131 E(ANGL)=15.910 | | E(DIHE)=3.439 E(IMPR)=4.730 E(VDW )=46.058 E(ELEC)=88.400 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=1.638 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : -0.00442 -0.00308 -0.00895 ang. mom. [amu A/ps] : 79511.41700 -16985.43979 39798.90558 kin. ener. [Kcal/mol] : 0.03136 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16136.552 E(kin)=357.033 temperature=24.892 | | Etotal =-16493.585 grad(E)=11.693 E(BOND)=740.032 E(ANGL)=379.599 | | E(DIHE)=2246.037 E(IMPR)=110.199 E(VDW )=1354.235 E(ELEC)=-21360.964 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=29.539 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16521.368 E(kin)=371.871 temperature=25.926 | | Etotal =-16893.239 grad(E)=8.133 E(BOND)=643.237 E(ANGL)=287.045 | | E(DIHE)=2245.517 E(IMPR)=82.726 E(VDW )=1389.880 E(ELEC)=-21576.289 | | E(HARM)=0.000 E(CDIH)=9.549 E(NCS )=0.000 E(NOE )=25.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16385.220 E(kin)=405.394 temperature=28.263 | | Etotal =-16790.613 grad(E)=8.775 E(BOND)=649.475 E(ANGL)=309.523 | | E(DIHE)=2243.394 E(IMPR)=87.394 E(VDW )=1346.255 E(ELEC)=-21459.242 | | E(HARM)=0.000 E(CDIH)=8.020 E(NCS )=0.000 E(NOE )=24.567 | | 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)=115.784 E(kin)=27.968 temperature=1.950 | | Etotal =93.160 grad(E)=0.736 E(BOND)=17.462 E(ANGL)=18.848 | | E(DIHE)=1.388 E(IMPR)=4.991 E(VDW )=24.220 E(ELEC)=69.848 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=1.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16566.560 E(kin)=359.251 temperature=25.046 | | Etotal =-16925.811 grad(E)=7.722 E(BOND)=640.749 E(ANGL)=278.750 | | E(DIHE)=2240.157 E(IMPR)=82.016 E(VDW )=1427.834 E(ELEC)=-21628.479 | | E(HARM)=0.000 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=25.373 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16549.901 E(kin)=363.698 temperature=25.356 | | Etotal =-16913.598 grad(E)=7.937 E(BOND)=635.237 E(ANGL)=287.086 | | E(DIHE)=2242.444 E(IMPR)=83.264 E(VDW )=1416.486 E(ELEC)=-21611.235 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=25.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.691 E(kin)=7.885 temperature=0.550 | | Etotal =12.017 grad(E)=0.261 E(BOND)=7.826 E(ANGL)=5.379 | | E(DIHE)=1.870 E(IMPR)=1.572 E(VDW )=12.880 E(ELEC)=20.109 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=0.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16467.560 E(kin)=384.546 temperature=26.810 | | Etotal =-16852.106 grad(E)=8.356 E(BOND)=642.356 E(ANGL)=298.304 | | E(DIHE)=2242.919 E(IMPR)=85.329 E(VDW )=1381.370 E(ELEC)=-21535.238 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=24.929 | | 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)=116.410 E(kin)=29.272 temperature=2.041 | | Etotal =90.515 grad(E)=0.693 E(BOND)=15.289 E(ANGL)=17.831 | | E(DIHE)=1.714 E(IMPR)=4.238 E(VDW )=40.117 E(ELEC)=91.744 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=1.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16570.079 E(kin)=365.312 temperature=25.469 | | Etotal =-16935.390 grad(E)=7.737 E(BOND)=626.843 E(ANGL)=284.253 | | E(DIHE)=2243.805 E(IMPR)=77.346 E(VDW )=1406.571 E(ELEC)=-21607.707 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=25.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16568.006 E(kin)=359.246 temperature=25.046 | | Etotal =-16927.252 grad(E)=7.848 E(BOND)=632.852 E(ANGL)=286.938 | | E(DIHE)=2242.816 E(IMPR)=80.788 E(VDW )=1423.252 E(ELEC)=-21626.129 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=24.457 | | 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 50 steps ----------------------- | E(kin)+E(total)=1.526 E(kin)=5.390 temperature=0.376 | | Etotal =5.364 grad(E)=0.130 E(BOND)=7.687 E(ANGL)=3.520 | | E(DIHE)=1.035 E(IMPR)=2.167 E(VDW )=8.981 E(ELEC)=10.060 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=0.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16501.042 E(kin)=376.113 temperature=26.222 | | Etotal =-16877.154 grad(E)=8.187 E(BOND)=639.188 E(ANGL)=294.515 | | E(DIHE)=2242.885 E(IMPR)=83.815 E(VDW )=1395.331 E(ELEC)=-21565.535 | | E(HARM)=0.000 E(CDIH)=7.875 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 150 steps ----------------------- | E(kin)+E(total)=106.193 E(kin)=26.891 temperature=1.875 | | Etotal =82.015 grad(E)=0.619 E(BOND)=13.986 E(ANGL)=15.646 | | E(DIHE)=1.522 E(IMPR)=4.257 E(VDW )=38.595 E(ELEC)=86.492 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=1.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16553.860 E(kin)=349.021 temperature=24.333 | | Etotal =-16902.880 grad(E)=8.186 E(BOND)=636.002 E(ANGL)=294.501 | | E(DIHE)=2237.315 E(IMPR)=85.862 E(VDW )=1368.338 E(ELEC)=-21558.061 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=23.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16566.394 E(kin)=356.391 temperature=24.847 | | Etotal =-16922.785 grad(E)=7.861 E(BOND)=630.684 E(ANGL)=287.100 | | E(DIHE)=2241.072 E(IMPR)=81.312 E(VDW )=1376.067 E(ELEC)=-21572.260 | | E(HARM)=0.000 E(CDIH)=8.084 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 50 steps ----------------------- | E(kin)+E(total)=4.949 E(kin)=4.130 temperature=0.288 | | Etotal =7.559 grad(E)=0.095 E(BOND)=6.820 E(ANGL)=2.732 | | E(DIHE)=2.439 E(IMPR)=1.805 E(VDW )=15.417 E(ELEC)=21.558 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=0.885 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16517.380 E(kin)=371.182 temperature=25.878 | | Etotal =-16888.562 grad(E)=8.105 E(BOND)=637.062 E(ANGL)=292.662 | | E(DIHE)=2242.431 E(IMPR)=83.189 E(VDW )=1390.515 E(ELEC)=-21567.216 | | E(HARM)=0.000 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=24.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.253 E(kin)=24.891 temperature=1.735 | | Etotal =73.821 grad(E)=0.556 E(BOND)=13.111 E(ANGL)=13.992 | | E(DIHE)=1.960 E(IMPR)=3.947 E(VDW )=35.301 E(ELEC)=75.732 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36529 -12.68056 -16.29388 velocity [A/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= 14436 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16902.880 grad(E)=8.186 E(BOND)=636.002 E(ANGL)=294.501 | | E(DIHE)=2237.315 E(IMPR)=85.862 E(VDW )=1368.338 E(ELEC)=-21558.061 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=23.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16910.907 grad(E)=7.871 E(BOND)=632.354 E(ANGL)=291.255 | | E(DIHE)=2237.328 E(IMPR)=84.894 E(VDW )=1368.228 E(ELEC)=-21558.103 | | E(HARM)=0.000 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=23.833 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16968.855 grad(E)=5.426 E(BOND)=604.545 E(ANGL)=267.890 | | E(DIHE)=2237.491 E(IMPR)=79.413 E(VDW )=1367.333 E(ELEC)=-21558.478 | | E(HARM)=0.000 E(CDIH)=9.060 E(NCS )=0.000 E(NOE )=23.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.356 grad(E)=5.369 E(BOND)=577.633 E(ANGL)=252.330 | | E(DIHE)=2237.974 E(IMPR)=83.839 E(VDW )=1366.167 E(ELEC)=-21559.114 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=24.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.307 grad(E)=8.350 E(BOND)=560.753 E(ANGL)=250.203 | | E(DIHE)=2238.507 E(IMPR)=97.264 E(VDW )=1364.598 E(ELEC)=-21560.443 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=24.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17033.222 grad(E)=3.882 E(BOND)=565.397 E(ANGL)=249.726 | | E(DIHE)=2238.225 E(IMPR)=75.239 E(VDW )=1365.242 E(ELEC)=-21559.845 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=24.046 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17053.968 grad(E)=2.605 E(BOND)=556.126 E(ANGL)=244.136 | | E(DIHE)=2237.949 E(IMPR)=71.420 E(VDW )=1364.526 E(ELEC)=-21560.930 | | E(HARM)=0.000 E(CDIH)=8.750 E(NCS )=0.000 E(NOE )=24.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17065.440 grad(E)=2.955 E(BOND)=551.530 E(ANGL)=239.795 | | E(DIHE)=2237.641 E(IMPR)=71.553 E(VDW )=1363.661 E(ELEC)=-21562.538 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=24.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17067.422 grad(E)=5.744 E(BOND)=550.062 E(ANGL)=235.094 | | E(DIHE)=2237.423 E(IMPR)=80.896 E(VDW )=1362.573 E(ELEC)=-21566.331 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=24.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17075.294 grad(E)=2.696 E(BOND)=549.585 E(ANGL)=236.490 | | E(DIHE)=2237.483 E(IMPR)=69.778 E(VDW )=1363.041 E(ELEC)=-21564.538 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=24.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17086.163 grad(E)=2.020 E(BOND)=547.139 E(ANGL)=232.955 | | E(DIHE)=2237.648 E(IMPR)=68.600 E(VDW )=1362.219 E(ELEC)=-21567.528 | | E(HARM)=0.000 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=24.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17087.449 grad(E)=2.697 E(BOND)=546.879 E(ANGL)=231.834 | | E(DIHE)=2237.760 E(IMPR)=70.371 E(VDW )=1361.865 E(ELEC)=-21568.970 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=24.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.676 grad(E)=2.306 E(BOND)=544.982 E(ANGL)=228.215 | | E(DIHE)=2237.778 E(IMPR)=69.357 E(VDW )=1360.377 E(ELEC)=-21575.165 | | E(HARM)=0.000 E(CDIH)=8.392 E(NCS )=0.000 E(NOE )=24.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17102.103 grad(E)=2.724 E(BOND)=545.245 E(ANGL)=227.904 | | E(DIHE)=2237.802 E(IMPR)=70.480 E(VDW )=1360.120 E(ELEC)=-21576.438 | | E(HARM)=0.000 E(CDIH)=8.359 E(NCS )=0.000 E(NOE )=24.423 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17110.802 grad(E)=3.360 E(BOND)=546.177 E(ANGL)=226.855 | | E(DIHE)=2237.731 E(IMPR)=72.433 E(VDW )=1358.632 E(ELEC)=-21585.524 | | E(HARM)=0.000 E(CDIH)=8.249 E(NCS )=0.000 E(NOE )=24.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17112.523 grad(E)=2.257 E(BOND)=545.088 E(ANGL)=226.609 | | E(DIHE)=2237.731 E(IMPR)=69.136 E(VDW )=1358.983 E(ELEC)=-21582.906 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=24.575 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.131 grad(E)=1.652 E(BOND)=544.769 E(ANGL)=224.956 | | E(DIHE)=2237.575 E(IMPR)=67.450 E(VDW )=1358.153 E(ELEC)=-21588.988 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=24.677 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.345 grad(E)=2.401 E(BOND)=546.712 E(ANGL)=224.676 | | E(DIHE)=2237.526 E(IMPR)=68.677 E(VDW )=1357.595 E(ELEC)=-21594.630 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=24.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17140.155 grad(E)=2.699 E(BOND)=548.039 E(ANGL)=222.974 | | E(DIHE)=2238.091 E(IMPR)=69.404 E(VDW )=1356.403 E(ELEC)=-21608.239 | | E(HARM)=0.000 E(CDIH)=8.170 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17140.155 grad(E)=2.697 E(BOND)=548.035 E(ANGL)=222.973 | | E(DIHE)=2238.091 E(IMPR)=69.398 E(VDW )=1356.403 E(ELEC)=-21608.228 | | E(HARM)=0.000 E(CDIH)=8.170 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17145.431 grad(E)=4.288 E(BOND)=550.741 E(ANGL)=223.041 | | E(DIHE)=2238.544 E(IMPR)=74.727 E(VDW )=1355.619 E(ELEC)=-21621.261 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=25.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17148.690 grad(E)=2.442 E(BOND)=548.752 E(ANGL)=222.512 | | E(DIHE)=2238.347 E(IMPR)=69.062 E(VDW )=1355.779 E(ELEC)=-21616.292 | | E(HARM)=0.000 E(CDIH)=8.042 E(NCS )=0.000 E(NOE )=25.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17158.013 grad(E)=1.471 E(BOND)=548.802 E(ANGL)=221.342 | | E(DIHE)=2238.352 E(IMPR)=67.137 E(VDW )=1355.369 E(ELEC)=-21622.096 | | E(HARM)=0.000 E(CDIH)=7.922 E(NCS )=0.000 E(NOE )=25.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17159.173 grad(E)=1.837 E(BOND)=550.025 E(ANGL)=221.326 | | E(DIHE)=2238.372 E(IMPR)=67.721 E(VDW )=1355.292 E(ELEC)=-21624.980 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=25.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.219 grad(E)=2.606 E(BOND)=549.895 E(ANGL)=220.162 | | E(DIHE)=2238.340 E(IMPR)=68.953 E(VDW )=1355.042 E(ELEC)=-21628.798 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=25.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17163.675 grad(E)=1.926 E(BOND)=549.689 E(ANGL)=220.297 | | E(DIHE)=2238.342 E(IMPR)=67.642 E(VDW )=1355.077 E(ELEC)=-21627.878 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=25.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.276 grad(E)=1.451 E(BOND)=548.847 E(ANGL)=219.338 | | E(DIHE)=2238.178 E(IMPR)=66.641 E(VDW )=1354.930 E(ELEC)=-21630.471 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=25.249 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17169.631 grad(E)=1.817 E(BOND)=548.953 E(ANGL)=219.243 | | E(DIHE)=2238.132 E(IMPR)=67.123 E(VDW )=1354.920 E(ELEC)=-21631.306 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=25.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.369 grad(E)=1.543 E(BOND)=547.587 E(ANGL)=218.858 | | E(DIHE)=2237.829 E(IMPR)=66.449 E(VDW )=1355.001 E(ELEC)=-21635.263 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=25.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17176.908 grad(E)=2.008 E(BOND)=547.532 E(ANGL)=219.032 | | E(DIHE)=2237.727 E(IMPR)=67.311 E(VDW )=1355.099 E(ELEC)=-21636.740 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=25.236 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17182.990 grad(E)=1.949 E(BOND)=547.226 E(ANGL)=219.937 | | E(DIHE)=2237.563 E(IMPR)=67.523 E(VDW )=1355.572 E(ELEC)=-21643.497 | | E(HARM)=0.000 E(CDIH)=7.605 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17183.159 grad(E)=1.649 E(BOND)=547.019 E(ANGL)=219.663 | | E(DIHE)=2237.581 E(IMPR)=66.907 E(VDW )=1355.473 E(ELEC)=-21642.544 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=25.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17187.975 grad(E)=1.232 E(BOND)=546.721 E(ANGL)=219.098 | | E(DIHE)=2237.614 E(IMPR)=66.358 E(VDW )=1355.908 E(ELEC)=-21646.093 | | E(HARM)=0.000 E(CDIH)=7.527 E(NCS )=0.000 E(NOE )=24.891 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17188.073 grad(E)=1.409 E(BOND)=546.874 E(ANGL)=219.101 | | E(DIHE)=2237.623 E(IMPR)=66.639 E(VDW )=1355.998 E(ELEC)=-21646.676 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=24.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17192.014 grad(E)=1.443 E(BOND)=546.465 E(ANGL)=218.111 | | E(DIHE)=2237.704 E(IMPR)=66.346 E(VDW )=1356.599 E(ELEC)=-21649.375 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=24.665 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17192.053 grad(E)=1.595 E(BOND)=546.510 E(ANGL)=218.068 | | E(DIHE)=2237.715 E(IMPR)=66.539 E(VDW )=1356.675 E(ELEC)=-21649.673 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=24.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17195.365 grad(E)=2.000 E(BOND)=545.943 E(ANGL)=217.709 | | E(DIHE)=2237.641 E(IMPR)=67.216 E(VDW )=1357.515 E(ELEC)=-21653.278 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=24.478 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17195.461 grad(E)=1.697 E(BOND)=545.947 E(ANGL)=217.700 | | E(DIHE)=2237.649 E(IMPR)=66.702 E(VDW )=1357.383 E(ELEC)=-21652.761 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=24.501 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17200.454 grad(E)=1.117 E(BOND)=545.365 E(ANGL)=217.968 | | E(DIHE)=2237.482 E(IMPR)=65.540 E(VDW )=1358.157 E(ELEC)=-21656.721 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=24.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17201.832 grad(E)=1.477 E(BOND)=545.828 E(ANGL)=218.852 | | E(DIHE)=2237.356 E(IMPR)=65.692 E(VDW )=1358.948 E(ELEC)=-21660.142 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17205.551 grad(E)=2.175 E(BOND)=547.029 E(ANGL)=219.084 | | E(DIHE)=2237.376 E(IMPR)=66.461 E(VDW )=1360.319 E(ELEC)=-21667.479 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=24.313 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17205.758 grad(E)=1.747 E(BOND)=546.642 E(ANGL)=218.936 | | E(DIHE)=2237.369 E(IMPR)=65.722 E(VDW )=1360.039 E(ELEC)=-21666.114 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=24.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.229 grad(E)=1.177 E(BOND)=548.109 E(ANGL)=218.723 | | E(DIHE)=2237.315 E(IMPR)=64.831 E(VDW )=1361.418 E(ELEC)=-21672.404 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=24.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17210.317 grad(E)=1.337 E(BOND)=548.524 E(ANGL)=218.798 | | E(DIHE)=2237.309 E(IMPR)=65.001 E(VDW )=1361.660 E(ELEC)=-21673.413 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=24.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17213.723 grad(E)=1.127 E(BOND)=548.535 E(ANGL)=217.815 | | E(DIHE)=2237.249 E(IMPR)=64.878 E(VDW )=1362.835 E(ELEC)=-21676.883 | | E(HARM)=0.000 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=24.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17214.008 grad(E)=1.473 E(BOND)=548.783 E(ANGL)=217.603 | | E(DIHE)=2237.234 E(IMPR)=65.394 E(VDW )=1363.315 E(ELEC)=-21678.210 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=24.482 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17216.761 grad(E)=1.679 E(BOND)=549.232 E(ANGL)=217.033 | | E(DIHE)=2237.116 E(IMPR)=65.286 E(VDW )=1365.154 E(ELEC)=-21682.533 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=24.620 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17216.951 grad(E)=1.306 E(BOND)=548.980 E(ANGL)=217.051 | | E(DIHE)=2237.137 E(IMPR)=64.846 E(VDW )=1364.765 E(ELEC)=-21681.662 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=24.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17219.682 grad(E)=1.055 E(BOND)=549.184 E(ANGL)=216.891 | | E(DIHE)=2237.071 E(IMPR)=64.278 E(VDW )=1365.851 E(ELEC)=-21684.904 | | E(HARM)=0.000 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=24.631 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17219.774 grad(E)=1.256 E(BOND)=549.343 E(ANGL)=216.930 | | E(DIHE)=2237.060 E(IMPR)=64.453 E(VDW )=1366.103 E(ELEC)=-21685.615 | | E(HARM)=0.000 E(CDIH)=7.312 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17222.137 grad(E)=1.485 E(BOND)=549.898 E(ANGL)=216.923 | | E(DIHE)=2237.204 E(IMPR)=64.505 E(VDW )=1367.443 E(ELEC)=-21690.077 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=24.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17222.158 grad(E)=1.356 E(BOND)=549.810 E(ANGL)=216.896 | | E(DIHE)=2237.191 E(IMPR)=64.358 E(VDW )=1367.325 E(ELEC)=-21689.701 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=24.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17225.050 grad(E)=1.026 E(BOND)=549.935 E(ANGL)=216.812 | | E(DIHE)=2237.329 E(IMPR)=63.823 E(VDW )=1368.699 E(ELEC)=-21693.583 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=24.638 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17225.188 grad(E)=1.252 E(BOND)=550.111 E(ANGL)=216.891 | | E(DIHE)=2237.374 E(IMPR)=64.050 E(VDW )=1369.090 E(ELEC)=-21694.634 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=24.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17228.003 grad(E)=1.189 E(BOND)=549.111 E(ANGL)=216.593 | | E(DIHE)=2237.325 E(IMPR)=63.916 E(VDW )=1370.702 E(ELEC)=-21697.525 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=24.635 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17228.025 grad(E)=1.297 E(BOND)=549.079 E(ANGL)=216.602 | | E(DIHE)=2237.322 E(IMPR)=64.038 E(VDW )=1370.863 E(ELEC)=-21697.799 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=24.635 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17230.304 grad(E)=1.265 E(BOND)=547.826 E(ANGL)=216.369 | | E(DIHE)=2237.304 E(IMPR)=64.111 E(VDW )=1372.714 E(ELEC)=-21700.475 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=24.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17230.396 grad(E)=1.036 E(BOND)=547.922 E(ANGL)=216.329 | | E(DIHE)=2237.304 E(IMPR)=63.840 E(VDW )=1372.399 E(ELEC)=-21700.038 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=24.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17232.520 grad(E)=0.683 E(BOND)=547.284 E(ANGL)=216.077 | | E(DIHE)=2237.248 E(IMPR)=63.587 E(VDW )=1373.512 E(ELEC)=-21702.046 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=24.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17232.913 grad(E)=0.904 E(BOND)=547.181 E(ANGL)=216.135 | | E(DIHE)=2237.220 E(IMPR)=63.822 E(VDW )=1374.266 E(ELEC)=-21703.353 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=24.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17234.878 grad(E)=1.045 E(BOND)=547.795 E(ANGL)=216.081 | | E(DIHE)=2237.339 E(IMPR)=64.103 E(VDW )=1375.786 E(ELEC)=-21707.784 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=24.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17234.880 grad(E)=1.076 E(BOND)=547.828 E(ANGL)=216.088 | | E(DIHE)=2237.343 E(IMPR)=64.142 E(VDW )=1375.833 E(ELEC)=-21707.916 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=24.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17236.287 grad(E)=1.442 E(BOND)=548.639 E(ANGL)=216.273 | | E(DIHE)=2237.372 E(IMPR)=64.427 E(VDW )=1377.631 E(ELEC)=-21712.510 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=24.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17236.411 grad(E)=1.097 E(BOND)=548.389 E(ANGL)=216.184 | | E(DIHE)=2237.364 E(IMPR)=64.062 E(VDW )=1377.224 E(ELEC)=-21711.494 | | E(HARM)=0.000 E(CDIH)=7.315 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17238.447 grad(E)=0.779 E(BOND)=548.417 E(ANGL)=216.147 | | E(DIHE)=2237.228 E(IMPR)=63.626 E(VDW )=1378.697 E(ELEC)=-21714.500 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=24.524 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17238.695 grad(E)=1.029 E(BOND)=548.609 E(ANGL)=216.261 | | E(DIHE)=2237.169 E(IMPR)=63.812 E(VDW )=1379.445 E(ELEC)=-21715.975 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=24.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17240.444 grad(E)=1.184 E(BOND)=548.407 E(ANGL)=216.214 | | E(DIHE)=2237.054 E(IMPR)=63.924 E(VDW )=1381.384 E(ELEC)=-21719.339 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=24.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17240.475 grad(E)=1.040 E(BOND)=548.378 E(ANGL)=216.185 | | E(DIHE)=2237.066 E(IMPR)=63.774 E(VDW )=1381.153 E(ELEC)=-21718.950 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=24.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.860 grad(E)=1.126 E(BOND)=548.693 E(ANGL)=216.144 | | E(DIHE)=2237.181 E(IMPR)=63.816 E(VDW )=1382.878 E(ELEC)=-21722.326 | | E(HARM)=0.000 E(CDIH)=7.256 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17241.932 grad(E)=0.903 E(BOND)=548.566 E(ANGL)=216.114 | | E(DIHE)=2237.158 E(IMPR)=63.605 E(VDW )=1382.558 E(ELEC)=-21721.715 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=24.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17243.456 grad(E)=0.705 E(BOND)=548.974 E(ANGL)=215.836 | | E(DIHE)=2237.252 E(IMPR)=63.442 E(VDW )=1383.619 E(ELEC)=-21724.287 | | E(HARM)=0.000 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=24.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17243.725 grad(E)=0.999 E(BOND)=549.419 E(ANGL)=215.779 | | E(DIHE)=2237.316 E(IMPR)=63.695 E(VDW )=1384.311 E(ELEC)=-21725.913 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17245.033 grad(E)=1.187 E(BOND)=550.177 E(ANGL)=215.916 | | E(DIHE)=2237.359 E(IMPR)=63.643 E(VDW )=1386.229 E(ELEC)=-21730.026 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=24.432 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17245.137 grad(E)=0.910 E(BOND)=549.949 E(ANGL)=215.841 | | E(DIHE)=2237.348 E(IMPR)=63.399 E(VDW )=1385.811 E(ELEC)=-21729.151 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=24.439 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17246.732 grad(E)=0.620 E(BOND)=549.722 E(ANGL)=215.947 | | E(DIHE)=2237.345 E(IMPR)=62.922 E(VDW )=1387.112 E(ELEC)=-21731.449 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=24.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17246.973 grad(E)=0.823 E(BOND)=549.806 E(ANGL)=216.132 | | E(DIHE)=2237.349 E(IMPR)=62.938 E(VDW )=1387.871 E(ELEC)=-21732.749 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=24.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17248.340 grad(E)=1.196 E(BOND)=549.120 E(ANGL)=215.889 | | E(DIHE)=2237.197 E(IMPR)=63.283 E(VDW )=1389.601 E(ELEC)=-21734.978 | | E(HARM)=0.000 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=24.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17248.351 grad(E)=1.097 E(BOND)=549.150 E(ANGL)=215.891 | | E(DIHE)=2237.209 E(IMPR)=63.181 E(VDW )=1389.458 E(ELEC)=-21734.797 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=24.342 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17249.689 grad(E)=0.839 E(BOND)=548.767 E(ANGL)=215.635 | | E(DIHE)=2237.120 E(IMPR)=62.980 E(VDW )=1391.210 E(ELEC)=-21736.938 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=24.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17249.690 grad(E)=0.814 E(BOND)=548.770 E(ANGL)=215.636 | | E(DIHE)=2237.123 E(IMPR)=62.962 E(VDW )=1391.160 E(ELEC)=-21736.877 | | E(HARM)=0.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=24.302 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17250.830 grad(E)=0.573 E(BOND)=548.664 E(ANGL)=215.281 | | E(DIHE)=2237.231 E(IMPR)=62.694 E(VDW )=1392.217 E(ELEC)=-21738.577 | | E(HARM)=0.000 E(CDIH)=7.367 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-17251.314 grad(E)=0.797 E(BOND)=548.817 E(ANGL)=215.034 | | E(DIHE)=2237.369 E(IMPR)=62.739 E(VDW )=1393.518 E(ELEC)=-21740.618 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=24.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17252.333 grad(E)=1.157 E(BOND)=549.508 E(ANGL)=215.179 | | E(DIHE)=2237.479 E(IMPR)=62.993 E(VDW )=1395.825 E(ELEC)=-21745.043 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=24.274 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17252.469 grad(E)=0.837 E(BOND)=549.250 E(ANGL)=215.081 | | E(DIHE)=2237.449 E(IMPR)=62.688 E(VDW )=1395.225 E(ELEC)=-21743.911 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=24.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17253.630 grad(E)=0.787 E(BOND)=549.625 E(ANGL)=215.252 | | E(DIHE)=2237.291 E(IMPR)=62.597 E(VDW )=1396.992 E(ELEC)=-21746.900 | | E(HARM)=0.000 E(CDIH)=7.261 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17253.630 grad(E)=0.790 E(BOND)=549.628 E(ANGL)=215.254 | | E(DIHE)=2237.291 E(IMPR)=62.600 E(VDW )=1397.000 E(ELEC)=-21746.913 | | E(HARM)=0.000 E(CDIH)=7.260 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17254.833 grad(E)=0.701 E(BOND)=549.683 E(ANGL)=214.907 | | E(DIHE)=2237.246 E(IMPR)=62.437 E(VDW )=1398.637 E(ELEC)=-21749.229 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=24.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17254.869 grad(E)=0.829 E(BOND)=549.743 E(ANGL)=214.870 | | E(DIHE)=2237.239 E(IMPR)=62.523 E(VDW )=1398.978 E(ELEC)=-21749.702 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=24.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17255.915 grad(E)=0.959 E(BOND)=549.790 E(ANGL)=214.368 | | E(DIHE)=2237.395 E(IMPR)=62.606 E(VDW )=1401.011 E(ELEC)=-21752.708 | | E(HARM)=0.000 E(CDIH)=7.423 E(NCS )=0.000 E(NOE )=24.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17255.941 grad(E)=0.823 E(BOND)=549.751 E(ANGL)=214.413 | | E(DIHE)=2237.373 E(IMPR)=62.491 E(VDW )=1400.734 E(ELEC)=-21752.305 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=24.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17257.131 grad(E)=0.641 E(BOND)=549.966 E(ANGL)=214.282 | | E(DIHE)=2237.507 E(IMPR)=62.297 E(VDW )=1402.568 E(ELEC)=-21755.340 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=24.156 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17257.149 grad(E)=0.722 E(BOND)=550.032 E(ANGL)=214.290 | | E(DIHE)=2237.527 E(IMPR)=62.349 E(VDW )=1402.829 E(ELEC)=-21755.765 | | E(HARM)=0.000 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=24.149 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17258.093 grad(E)=0.835 E(BOND)=550.542 E(ANGL)=214.507 | | E(DIHE)=2237.416 E(IMPR)=62.625 E(VDW )=1404.470 E(ELEC)=-21758.944 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=24.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17258.094 grad(E)=0.851 E(BOND)=550.556 E(ANGL)=214.514 | | E(DIHE)=2237.414 E(IMPR)=62.642 E(VDW )=1404.503 E(ELEC)=-21759.007 | | E(HARM)=0.000 E(CDIH)=7.203 E(NCS )=0.000 E(NOE )=24.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.078 grad(E)=0.714 E(BOND)=551.150 E(ANGL)=214.615 | | E(DIHE)=2237.216 E(IMPR)=62.821 E(VDW )=1406.191 E(ELEC)=-21762.176 | | E(HARM)=0.000 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=24.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17259.080 grad(E)=0.745 E(BOND)=551.186 E(ANGL)=214.625 | | E(DIHE)=2237.207 E(IMPR)=62.855 E(VDW )=1406.268 E(ELEC)=-21762.318 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=24.014 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17260.085 grad(E)=0.597 E(BOND)=551.220 E(ANGL)=214.187 | | E(DIHE)=2237.201 E(IMPR)=62.757 E(VDW )=1407.636 E(ELEC)=-21764.318 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=23.983 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17260.207 grad(E)=0.811 E(BOND)=551.333 E(ANGL)=214.034 | | E(DIHE)=2237.201 E(IMPR)=62.898 E(VDW )=1408.313 E(ELEC)=-21765.290 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=23.968 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17261.028 grad(E)=0.993 E(BOND)=551.253 E(ANGL)=213.634 | | E(DIHE)=2237.319 E(IMPR)=62.753 E(VDW )=1410.470 E(ELEC)=-21767.957 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=23.960 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17261.093 grad(E)=0.764 E(BOND)=551.226 E(ANGL)=213.689 | | E(DIHE)=2237.293 E(IMPR)=62.628 E(VDW )=1410.006 E(ELEC)=-21767.391 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=23.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17262.170 grad(E)=0.525 E(BOND)=551.006 E(ANGL)=213.698 | | E(DIHE)=2237.271 E(IMPR)=62.434 E(VDW )=1411.550 E(ELEC)=-21769.483 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=23.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17262.322 grad(E)=0.698 E(BOND)=551.007 E(ANGL)=213.783 | | E(DIHE)=2237.263 E(IMPR)=62.535 E(VDW )=1412.398 E(ELEC)=-21770.611 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=23.970 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17263.312 grad(E)=0.806 E(BOND)=551.153 E(ANGL)=214.169 | | E(DIHE)=2237.303 E(IMPR)=62.433 E(VDW )=1414.391 E(ELEC)=-21773.957 | | E(HARM)=0.000 E(CDIH)=7.215 E(NCS )=0.000 E(NOE )=23.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17263.312 grad(E)=0.787 E(BOND)=551.143 E(ANGL)=214.155 | | E(DIHE)=2237.302 E(IMPR)=62.422 E(VDW )=1414.342 E(ELEC)=-21773.875 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=23.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17263.803 grad(E)=1.092 E(BOND)=551.381 E(ANGL)=214.340 | | E(DIHE)=2237.357 E(IMPR)=62.625 E(VDW )=1416.276 E(ELEC)=-21777.059 | | E(HARM)=0.000 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=23.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17263.971 grad(E)=0.678 E(BOND)=551.251 E(ANGL)=214.245 | | E(DIHE)=2237.338 E(IMPR)=62.319 E(VDW )=1415.621 E(ELEC)=-21775.993 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=23.986 | | 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= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-17264.714 grad(E)=0.458 E(BOND)=551.109 E(ANGL)=214.013 | | E(DIHE)=2237.339 E(IMPR)=62.182 E(VDW )=1416.586 E(ELEC)=-21777.291 | | E(HARM)=0.000 E(CDIH)=7.360 E(NCS )=0.000 E(NOE )=23.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-17264.976 grad(E)=0.614 E(BOND)=551.126 E(ANGL)=213.878 | | E(DIHE)=2237.345 E(IMPR)=62.249 E(VDW )=1417.601 E(ELEC)=-21778.637 | | E(HARM)=0.000 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=23.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17265.729 grad(E)=0.792 E(BOND)=550.763 E(ANGL)=213.510 | | E(DIHE)=2237.363 E(IMPR)=62.561 E(VDW )=1419.240 E(ELEC)=-21780.475 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=24.038 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.733 grad(E)=0.740 E(BOND)=550.775 E(ANGL)=213.527 | | E(DIHE)=2237.361 E(IMPR)=62.510 E(VDW )=1419.131 E(ELEC)=-21780.354 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=24.035 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17266.616 grad(E)=0.548 E(BOND)=550.661 E(ANGL)=213.340 | | E(DIHE)=2237.333 E(IMPR)=62.534 E(VDW )=1420.623 E(ELEC)=-21782.322 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=24.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17266.642 grad(E)=0.642 E(BOND)=550.680 E(ANGL)=213.327 | | E(DIHE)=2237.328 E(IMPR)=62.616 E(VDW )=1420.927 E(ELEC)=-21782.717 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=24.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.505 grad(E)=0.582 E(BOND)=550.916 E(ANGL)=213.426 | | E(DIHE)=2237.397 E(IMPR)=62.451 E(VDW )=1422.233 E(ELEC)=-21785.311 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=24.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17267.574 grad(E)=0.762 E(BOND)=551.072 E(ANGL)=213.509 | | E(DIHE)=2237.424 E(IMPR)=62.513 E(VDW )=1422.731 E(ELEC)=-21786.285 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=24.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17268.258 grad(E)=0.847 E(BOND)=551.711 E(ANGL)=213.925 | | E(DIHE)=2237.478 E(IMPR)=62.415 E(VDW )=1424.449 E(ELEC)=-21789.881 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=24.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17268.310 grad(E)=0.651 E(BOND)=551.540 E(ANGL)=213.813 | | E(DIHE)=2237.465 E(IMPR)=62.308 E(VDW )=1424.084 E(ELEC)=-21789.126 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=24.255 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.100 grad(E)=0.444 E(BOND)=551.624 E(ANGL)=213.831 | | E(DIHE)=2237.361 E(IMPR)=62.337 E(VDW )=1424.968 E(ELEC)=-21790.698 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=24.280 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.312 grad(E)=0.603 E(BOND)=551.846 E(ANGL)=213.946 | | E(DIHE)=2237.278 E(IMPR)=62.527 E(VDW )=1425.732 E(ELEC)=-21792.032 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=24.302 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17270.061 grad(E)=0.852 E(BOND)=551.855 E(ANGL)=213.222 | | E(DIHE)=2237.505 E(IMPR)=62.757 E(VDW )=1427.083 E(ELEC)=-21793.947 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=24.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17270.073 grad(E)=0.753 E(BOND)=551.830 E(ANGL)=213.289 | | E(DIHE)=2237.479 E(IMPR)=62.678 E(VDW )=1426.929 E(ELEC)=-21793.733 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.649 grad(E)=0.768 E(BOND)=552.027 E(ANGL)=212.680 | | E(DIHE)=2237.685 E(IMPR)=62.814 E(VDW )=1428.108 E(ELEC)=-21795.631 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=24.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17270.685 grad(E)=0.602 E(BOND)=551.959 E(ANGL)=212.782 | | E(DIHE)=2237.644 E(IMPR)=62.692 E(VDW )=1427.875 E(ELEC)=-21795.262 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.306 grad(E)=0.436 E(BOND)=552.018 E(ANGL)=212.729 | | E(DIHE)=2237.618 E(IMPR)=62.665 E(VDW )=1428.465 E(ELEC)=-21796.509 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=24.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.613 grad(E)=0.623 E(BOND)=552.268 E(ANGL)=212.769 | | E(DIHE)=2237.589 E(IMPR)=62.852 E(VDW )=1429.277 E(ELEC)=-21798.191 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=24.442 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17272.216 grad(E)=0.922 E(BOND)=552.290 E(ANGL)=213.274 | | E(DIHE)=2237.654 E(IMPR)=62.935 E(VDW )=1430.738 E(ELEC)=-21800.799 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=24.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17272.300 grad(E)=0.665 E(BOND)=552.235 E(ANGL)=213.110 | | E(DIHE)=2237.635 E(IMPR)=62.768 E(VDW )=1430.355 E(ELEC)=-21800.126 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=24.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.006 grad(E)=0.557 E(BOND)=551.964 E(ANGL)=213.237 | | E(DIHE)=2237.739 E(IMPR)=62.635 E(VDW )=1431.430 E(ELEC)=-21801.623 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=24.440 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.006 grad(E)=0.572 E(BOND)=551.962 E(ANGL)=213.244 | | E(DIHE)=2237.742 E(IMPR)=62.642 E(VDW )=1431.460 E(ELEC)=-21801.664 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=24.440 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.586 grad(E)=0.565 E(BOND)=551.676 E(ANGL)=212.966 | | E(DIHE)=2237.903 E(IMPR)=62.469 E(VDW )=1432.312 E(ELEC)=-21802.591 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=24.423 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.596 grad(E)=0.641 E(BOND)=551.652 E(ANGL)=212.937 | | E(DIHE)=2237.927 E(IMPR)=62.484 E(VDW )=1432.437 E(ELEC)=-21802.725 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=24.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.101 grad(E)=0.662 E(BOND)=551.569 E(ANGL)=212.818 | | E(DIHE)=2237.986 E(IMPR)=62.335 E(VDW )=1433.470 E(ELEC)=-21804.038 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=24.396 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.112 grad(E)=0.574 E(BOND)=551.566 E(ANGL)=212.824 | | E(DIHE)=2237.979 E(IMPR)=62.306 E(VDW )=1433.340 E(ELEC)=-21803.875 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=24.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.695 grad(E)=0.434 E(BOND)=551.658 E(ANGL)=213.027 | | E(DIHE)=2237.877 E(IMPR)=62.256 E(VDW )=1434.072 E(ELEC)=-21805.237 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=24.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17274.815 grad(E)=0.619 E(BOND)=551.811 E(ANGL)=213.223 | | E(DIHE)=2237.809 E(IMPR)=62.346 E(VDW )=1434.593 E(ELEC)=-21806.193 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=24.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17275.247 grad(E)=0.878 E(BOND)=552.287 E(ANGL)=213.622 | | E(DIHE)=2237.791 E(IMPR)=62.481 E(VDW )=1435.856 E(ELEC)=-21808.731 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=24.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17275.323 grad(E)=0.612 E(BOND)=552.123 E(ANGL)=213.487 | | E(DIHE)=2237.795 E(IMPR)=62.310 E(VDW )=1435.501 E(ELEC)=-21808.025 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=24.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.020 grad(E)=0.412 E(BOND)=552.297 E(ANGL)=213.416 | | E(DIHE)=2237.823 E(IMPR)=62.176 E(VDW )=1436.382 E(ELEC)=-21809.558 | | E(HARM)=0.000 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=24.274 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17276.133 grad(E)=0.550 E(BOND)=552.507 E(ANGL)=213.434 | | E(DIHE)=2237.842 E(IMPR)=62.208 E(VDW )=1436.914 E(ELEC)=-21810.466 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=24.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17276.703 grad(E)=0.727 E(BOND)=552.443 E(ANGL)=213.100 | | E(DIHE)=2237.737 E(IMPR)=62.357 E(VDW )=1438.094 E(ELEC)=-21811.813 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=24.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17276.712 grad(E)=0.645 E(BOND)=552.435 E(ANGL)=213.126 | | E(DIHE)=2237.748 E(IMPR)=62.299 E(VDW )=1437.965 E(ELEC)=-21811.668 | | E(HARM)=0.000 E(CDIH)=7.158 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.306 grad(E)=0.502 E(BOND)=552.437 E(ANGL)=212.879 | | E(DIHE)=2237.691 E(IMPR)=62.362 E(VDW )=1439.007 E(ELEC)=-21813.007 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=24.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17277.306 grad(E)=0.516 E(BOND)=552.441 E(ANGL)=212.875 | | E(DIHE)=2237.689 E(IMPR)=62.373 E(VDW )=1439.037 E(ELEC)=-21813.044 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=24.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.854 grad(E)=0.375 E(BOND)=552.611 E(ANGL)=212.830 | | E(DIHE)=2237.704 E(IMPR)=62.305 E(VDW )=1439.727 E(ELEC)=-21814.331 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=24.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17277.967 grad(E)=0.527 E(BOND)=552.811 E(ANGL)=212.853 | | E(DIHE)=2237.717 E(IMPR)=62.377 E(VDW )=1440.218 E(ELEC)=-21815.232 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=24.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17278.408 grad(E)=0.757 E(BOND)=553.378 E(ANGL)=212.833 | | E(DIHE)=2237.687 E(IMPR)=62.384 E(VDW )=1441.348 E(ELEC)=-21817.352 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=24.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17278.462 grad(E)=0.554 E(BOND)=553.202 E(ANGL)=212.816 | | E(DIHE)=2237.693 E(IMPR)=62.281 E(VDW )=1441.063 E(ELEC)=-21816.825 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=24.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.982 grad(E)=0.515 E(BOND)=553.303 E(ANGL)=212.719 | | E(DIHE)=2237.680 E(IMPR)=62.199 E(VDW )=1441.801 E(ELEC)=-21818.007 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=24.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17278.983 grad(E)=0.540 E(BOND)=553.314 E(ANGL)=212.718 | | E(DIHE)=2237.679 E(IMPR)=62.209 E(VDW )=1441.839 E(ELEC)=-21818.068 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=24.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17279.462 grad(E)=0.619 E(BOND)=552.974 E(ANGL)=212.588 | | E(DIHE)=2237.660 E(IMPR)=62.182 E(VDW )=1442.434 E(ELEC)=-21818.647 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=24.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17279.463 grad(E)=0.597 E(BOND)=552.982 E(ANGL)=212.590 | | E(DIHE)=2237.661 E(IMPR)=62.172 E(VDW )=1442.413 E(ELEC)=-21818.627 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=24.217 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17279.926 grad(E)=0.536 E(BOND)=552.571 E(ANGL)=212.467 | | E(DIHE)=2237.612 E(IMPR)=62.149 E(VDW )=1442.944 E(ELEC)=-21819.063 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=24.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17279.926 grad(E)=0.519 E(BOND)=552.581 E(ANGL)=212.469 | | E(DIHE)=2237.614 E(IMPR)=62.140 E(VDW )=1442.927 E(ELEC)=-21819.049 | | E(HARM)=0.000 E(CDIH)=7.128 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.427 grad(E)=0.357 E(BOND)=552.419 E(ANGL)=212.402 | | E(DIHE)=2237.551 E(IMPR)=62.132 E(VDW )=1443.329 E(ELEC)=-21819.695 | | E(HARM)=0.000 E(CDIH)=7.142 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17280.535 grad(E)=0.486 E(BOND)=552.382 E(ANGL)=212.403 | | E(DIHE)=2237.508 E(IMPR)=62.236 E(VDW )=1443.626 E(ELEC)=-21820.160 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=24.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17280.969 grad(E)=0.681 E(BOND)=552.568 E(ANGL)=212.579 | | E(DIHE)=2237.362 E(IMPR)=62.440 E(VDW )=1444.257 E(ELEC)=-21821.615 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=24.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17280.985 grad(E)=0.570 E(BOND)=552.521 E(ANGL)=212.540 | | E(DIHE)=2237.384 E(IMPR)=62.359 E(VDW )=1444.157 E(ELEC)=-21821.389 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=24.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.392 grad(E)=0.532 E(BOND)=552.720 E(ANGL)=212.591 | | E(DIHE)=2237.284 E(IMPR)=62.478 E(VDW )=1444.646 E(ELEC)=-21822.538 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=24.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17281.396 grad(E)=0.484 E(BOND)=552.695 E(ANGL)=212.582 | | E(DIHE)=2237.292 E(IMPR)=62.443 E(VDW )=1444.604 E(ELEC)=-21822.439 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=24.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.824 grad(E)=0.351 E(BOND)=552.630 E(ANGL)=212.415 | | E(DIHE)=2237.286 E(IMPR)=62.402 E(VDW )=1444.902 E(ELEC)=-21822.933 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=24.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17281.927 grad(E)=0.497 E(BOND)=552.645 E(ANGL)=212.326 | | E(DIHE)=2237.283 E(IMPR)=62.484 E(VDW )=1445.142 E(ELEC)=-21823.319 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=24.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17282.218 grad(E)=0.823 E(BOND)=552.637 E(ANGL)=212.115 | | E(DIHE)=2237.280 E(IMPR)=62.615 E(VDW )=1445.706 E(ELEC)=-21824.130 | | E(HARM)=0.000 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=24.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17282.293 grad(E)=0.546 E(BOND)=552.607 E(ANGL)=212.161 | | E(DIHE)=2237.280 E(IMPR)=62.465 E(VDW )=1445.528 E(ELEC)=-21823.878 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=24.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.705 grad(E)=0.401 E(BOND)=552.683 E(ANGL)=212.116 | | E(DIHE)=2237.261 E(IMPR)=62.404 E(VDW )=1445.940 E(ELEC)=-21824.605 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=24.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17282.712 grad(E)=0.453 E(BOND)=552.707 E(ANGL)=212.117 | | E(DIHE)=2237.258 E(IMPR)=62.427 E(VDW )=1446.001 E(ELEC)=-21824.710 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=24.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.132 grad(E)=0.319 E(BOND)=552.870 E(ANGL)=212.242 | | E(DIHE)=2237.229 E(IMPR)=62.403 E(VDW )=1446.339 E(ELEC)=-21825.602 | | E(HARM)=0.000 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=24.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.250 grad(E)=0.445 E(BOND)=553.100 E(ANGL)=212.401 | | E(DIHE)=2237.205 E(IMPR)=62.483 E(VDW )=1446.643 E(ELEC)=-21826.383 | | E(HARM)=0.000 E(CDIH)=7.051 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-17283.710 grad(E)=0.581 E(BOND)=553.259 E(ANGL)=212.314 | | E(DIHE)=2237.173 E(IMPR)=62.781 E(VDW )=1447.127 E(ELEC)=-21827.711 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=24.229 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17283.715 grad(E)=0.524 E(BOND)=553.231 E(ANGL)=212.313 | | E(DIHE)=2237.176 E(IMPR)=62.727 E(VDW )=1447.079 E(ELEC)=-21827.584 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=24.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.116 grad(E)=0.508 E(BOND)=553.229 E(ANGL)=212.258 | | E(DIHE)=2237.213 E(IMPR)=62.806 E(VDW )=1447.451 E(ELEC)=-21828.463 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=24.207 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.124 grad(E)=0.440 E(BOND)=553.217 E(ANGL)=212.257 | | E(DIHE)=2237.208 E(IMPR)=62.762 E(VDW )=1447.404 E(ELEC)=-21828.355 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=24.210 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.521 grad(E)=0.336 E(BOND)=553.085 E(ANGL)=212.311 | | E(DIHE)=2237.203 E(IMPR)=62.721 E(VDW )=1447.582 E(ELEC)=-21828.737 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=24.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17284.598 grad(E)=0.474 E(BOND)=553.061 E(ANGL)=212.385 | | E(DIHE)=2237.201 E(IMPR)=62.771 E(VDW )=1447.707 E(ELEC)=-21828.994 | | E(HARM)=0.000 E(CDIH)=7.083 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17284.777 grad(E)=0.830 E(BOND)=553.093 E(ANGL)=212.690 | | E(DIHE)=2237.195 E(IMPR)=62.839 E(VDW )=1448.047 E(ELEC)=-21829.901 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=24.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17284.891 grad(E)=0.479 E(BOND)=553.054 E(ANGL)=212.556 | | E(DIHE)=2237.197 E(IMPR)=62.679 E(VDW )=1447.914 E(ELEC)=-21829.554 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=24.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.288 grad(E)=0.337 E(BOND)=553.080 E(ANGL)=212.712 | | E(DIHE)=2237.187 E(IMPR)=62.546 E(VDW )=1448.129 E(ELEC)=-21830.273 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=24.203 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17285.346 grad(E)=0.452 E(BOND)=553.143 E(ANGL)=212.828 | | E(DIHE)=2237.183 E(IMPR)=62.549 E(VDW )=1448.251 E(ELEC)=-21830.670 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=24.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17285.674 grad(E)=0.589 E(BOND)=553.170 E(ANGL)=212.907 | | E(DIHE)=2237.203 E(IMPR)=62.563 E(VDW )=1448.484 E(ELEC)=-21831.407 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=24.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.685 grad(E)=0.497 E(BOND)=553.154 E(ANGL)=212.887 | | E(DIHE)=2237.200 E(IMPR)=62.522 E(VDW )=1448.448 E(ELEC)=-21831.297 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=24.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.005 grad(E)=0.469 E(BOND)=553.089 E(ANGL)=212.845 | | E(DIHE)=2237.202 E(IMPR)=62.517 E(VDW )=1448.637 E(ELEC)=-21831.653 | | E(HARM)=0.000 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=24.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17286.006 grad(E)=0.442 E(BOND)=553.089 E(ANGL)=212.845 | | E(DIHE)=2237.201 E(IMPR)=62.506 E(VDW )=1448.627 E(ELEC)=-21831.634 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=24.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.346 grad(E)=0.308 E(BOND)=553.014 E(ANGL)=212.748 | | E(DIHE)=2237.159 E(IMPR)=62.469 E(VDW )=1448.759 E(ELEC)=-21831.821 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=24.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17286.394 grad(E)=0.408 E(BOND)=553.012 E(ANGL)=212.718 | | E(DIHE)=2237.136 E(IMPR)=62.516 E(VDW )=1448.834 E(ELEC)=-21831.922 | | E(HARM)=0.000 E(CDIH)=7.018 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17286.707 grad(E)=0.498 E(BOND)=553.138 E(ANGL)=212.722 | | E(DIHE)=2237.104 E(IMPR)=62.496 E(VDW )=1449.010 E(ELEC)=-21832.584 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=24.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17286.708 grad(E)=0.479 E(BOND)=553.130 E(ANGL)=212.720 | | E(DIHE)=2237.106 E(IMPR)=62.490 E(VDW )=1449.003 E(ELEC)=-21832.559 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=24.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.043 grad(E)=0.380 E(BOND)=553.412 E(ANGL)=212.868 | | E(DIHE)=2237.053 E(IMPR)=62.437 E(VDW )=1449.177 E(ELEC)=-21833.465 | | E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=24.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17287.045 grad(E)=0.406 E(BOND)=553.439 E(ANGL)=212.882 | | E(DIHE)=2237.050 E(IMPR)=62.446 E(VDW )=1449.191 E(ELEC)=-21833.531 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=24.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.354 grad(E)=0.359 E(BOND)=553.659 E(ANGL)=212.994 | | E(DIHE)=2237.052 E(IMPR)=62.468 E(VDW )=1449.324 E(ELEC)=-21834.238 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=24.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17287.389 grad(E)=0.488 E(BOND)=553.791 E(ANGL)=213.064 | | E(DIHE)=2237.054 E(IMPR)=62.538 E(VDW )=1449.388 E(ELEC)=-21834.568 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=24.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.643 grad(E)=0.527 E(BOND)=554.037 E(ANGL)=213.080 | | E(DIHE)=2237.102 E(IMPR)=62.605 E(VDW )=1449.567 E(ELEC)=-21835.226 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=24.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17287.662 grad(E)=0.405 E(BOND)=553.972 E(ANGL)=213.069 | | E(DIHE)=2237.091 E(IMPR)=62.543 E(VDW )=1449.529 E(ELEC)=-21835.090 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=24.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.942 grad(E)=0.294 E(BOND)=553.894 E(ANGL)=212.883 | | E(DIHE)=2237.123 E(IMPR)=62.527 E(VDW )=1449.616 E(ELEC)=-21835.193 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=24.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.032 grad(E)=0.422 E(BOND)=553.875 E(ANGL)=212.734 | | E(DIHE)=2237.155 E(IMPR)=62.599 E(VDW )=1449.703 E(ELEC)=-21835.291 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=24.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17288.303 grad(E)=0.546 E(BOND)=553.874 E(ANGL)=212.613 | | E(DIHE)=2237.208 E(IMPR)=62.700 E(VDW )=1449.897 E(ELEC)=-21835.827 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=24.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17288.324 grad(E)=0.423 E(BOND)=553.857 E(ANGL)=212.628 | | E(DIHE)=2237.196 E(IMPR)=62.631 E(VDW )=1449.855 E(ELEC)=-21835.714 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=24.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.664 grad(E)=0.339 E(BOND)=553.925 E(ANGL)=212.800 | | E(DIHE)=2237.119 E(IMPR)=62.696 E(VDW )=1449.990 E(ELEC)=-21836.412 | | E(HARM)=0.000 E(CDIH)=7.094 E(NCS )=0.000 E(NOE )=24.123 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17288.674 grad(E)=0.398 E(BOND)=553.954 E(ANGL)=212.844 | | E(DIHE)=2237.104 E(IMPR)=62.739 E(VDW )=1450.018 E(ELEC)=-21836.551 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=24.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17289.012 grad(E)=0.367 E(BOND)=553.934 E(ANGL)=213.051 | | E(DIHE)=2237.182 E(IMPR)=62.766 E(VDW )=1450.087 E(ELEC)=-21837.208 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=24.126 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17289.017 grad(E)=0.412 E(BOND)=553.943 E(ANGL)=213.086 | | E(DIHE)=2237.193 E(IMPR)=62.789 E(VDW )=1450.098 E(ELEC)=-21837.295 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=24.126 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17289.202 grad(E)=0.645 E(BOND)=553.610 E(ANGL)=213.113 | | E(DIHE)=2237.342 E(IMPR)=62.815 E(VDW )=1450.215 E(ELEC)=-21837.466 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=24.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17289.252 grad(E)=0.424 E(BOND)=553.696 E(ANGL)=213.091 | | E(DIHE)=2237.294 E(IMPR)=62.734 E(VDW )=1450.176 E(ELEC)=-21837.413 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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 | ------------------------------------------------------------------------------- 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. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.781 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.331 E(NOE)= 5.477 NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.447 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.217 E(NOE)= 2.351 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.781 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.331 E(NOE)= 5.477 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.094 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.717 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.577 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.461 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 538 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.535 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.175 E(NOE)= 1.528 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.505 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.803 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.173 E(NOE)= 1.498 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.406 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.447 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.217 E(NOE)= 2.351 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.059 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.332 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.781 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.331 E(NOE)= 5.477 ========== spectrum 1 restraint 912 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.750 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.110 E(NOE)= 0.605 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 13 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 13 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.197091E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 54.350 Energy= 0.009 C= 1.000 Equil= 28.000 Delta= -5.350 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.906 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.905683 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 36 N | 36 CA ) 1.401 1.458 -0.057 0.811 250.000 ( 50 CG | 50 CD1 ) 1.314 1.365 -0.051 0.644 250.000 ( 56 C | 57 N ) 1.274 1.329 -0.055 0.770 250.000 ( 89 C | 90 N ) 1.276 1.329 -0.053 0.696 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185831E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CB | 4 OG1 | 4 HG1 ) 103.225 109.500 -6.275 0.600 50.000 ( 19 CB | 19 OG | 19 HG ) 103.409 109.497 -6.088 0.564 50.000 ( 50 HN | 50 N | 50 CA ) 114.077 119.237 -5.160 0.406 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.111 124.504 -6.393 0.622 50.000 ( 76 HN | 76 N | 76 CA ) 124.945 119.237 5.709 0.496 50.000 ( 76 CA | 76 CB | 76 HB2 ) 103.696 109.283 -5.587 0.476 50.000 ( 75 C | 76 N | 76 HN ) 112.215 119.249 -7.034 0.754 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 112.087 120.002 -7.915 0.954 50.000 ( 89 N | 89 CA | 89 C ) 106.074 111.140 -5.066 1.954 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 9 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04243 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 9.00000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 174.905 180.000 5.095 0.791 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -174.771 180.000 -5.229 0.833 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -174.547 180.000 -5.453 0.906 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -173.670 180.000 -6.330 1.221 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 173.233 180.000 6.767 1.395 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 170.959 180.000 9.041 2.490 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.964 180.000 -5.036 0.772 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 171.289 180.000 8.711 2.311 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.782 180.000 -5.218 0.830 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.279 180.000 6.721 1.376 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -171.040 180.000 -8.960 2.446 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.756 180.000 5.244 0.838 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.987 180.000 -6.013 1.101 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.697 180.000 6.303 1.210 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.156 180.000 -6.844 1.427 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 168.959 180.000 11.041 3.714 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.074 180.000 -6.926 1.461 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.189 180.000 6.811 1.413 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.327 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.32730 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3135 atoms have been selected out of 4812 SELRPN: 3135 atoms have been selected out of 4812 SELRPN: 3135 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4812 SELRPN: 1677 atoms have been selected out of 4812 SELRPN: 1677 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9405 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17458.554 grad(E)=2.759 E(BOND)=553.696 E(ANGL)=104.038 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1450.176 E(ELEC)=-21837.413 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 2 ------ stepsize= 0.4373 ----------------------- | Etotal =9040.401 grad(E)=124.447 E(BOND)=11033.581 E(ANGL)=14971.275 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=2031.926 E(ELEC)=-21267.329 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-17458.647 grad(E)=2.763 E(BOND)=553.176 E(ANGL)=103.665 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1450.038 E(ELEC)=-21836.474 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17458.794 grad(E)=2.760 E(BOND)=553.438 E(ANGL)=103.818 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1449.873 E(ELEC)=-21836.871 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 0.0005 ----------------------- | Etotal =-17458.869 grad(E)=2.765 E(BOND)=553.872 E(ANGL)=104.075 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1449.655 E(ELEC)=-21837.418 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17459.233 grad(E)=2.761 E(BOND)=553.758 E(ANGL)=104.089 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1449.329 E(ELEC)=-21837.357 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-17459.486 grad(E)=2.765 E(BOND)=553.821 E(ANGL)=104.154 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1448.826 E(ELEC)=-21837.235 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-17459.699 grad(E)=2.787 E(BOND)=551.721 E(ANGL)=102.556 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1447.957 E(ELEC)=-21832.880 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-17459.859 grad(E)=2.767 E(BOND)=552.410 E(ANGL)=103.117 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1448.275 E(ELEC)=-21834.609 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 10 ------ stepsize= 0.0010 ----------------------- | Etotal =-17459.372 grad(E)=2.832 E(BOND)=557.154 E(ANGL)=106.759 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1447.896 E(ELEC)=-21842.129 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17459.972 grad(E)=2.759 E(BOND)=553.768 E(ANGL)=104.044 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1448.151 E(ELEC)=-21836.884 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-17460.024 grad(E)=2.759 E(BOND)=553.781 E(ANGL)=104.085 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1448.110 E(ELEC)=-21836.948 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 13 ------ stepsize= 0.0027 ----------------------- | Etotal =-17460.385 grad(E)=2.761 E(BOND)=553.961 E(ANGL)=104.462 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1447.758 E(ELEC)=-21837.514 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 14 ------ stepsize= 0.0037 ----------------------- | Etotal =-17460.568 grad(E)=2.775 E(BOND)=554.397 E(ANGL)=105.026 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1447.329 E(ELEC)=-21838.268 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-17460.727 grad(E)=2.800 E(BOND)=549.643 E(ANGL)=101.707 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1446.170 E(ELEC)=-21829.195 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-17460.911 grad(E)=2.768 E(BOND)=551.577 E(ANGL)=102.976 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1446.636 E(ELEC)=-21833.048 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-17461.083 grad(E)=2.761 E(BOND)=553.532 E(ANGL)=104.206 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1446.225 E(ELEC)=-21835.994 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-17461.093 grad(E)=2.759 E(BOND)=553.149 E(ANGL)=103.968 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1446.298 E(ELEC)=-21835.456 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-17461.151 grad(E)=2.759 E(BOND)=553.407 E(ANGL)=104.053 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1446.203 E(ELEC)=-21835.762 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 20 ------ stepsize= 0.0037 ----------------------- | Etotal =-17461.453 grad(E)=2.767 E(BOND)=555.869 E(ANGL)=104.874 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1445.366 E(ELEC)=-21838.509 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 21 ------ stepsize= 0.0009 ----------------------- | Etotal =-17461.466 grad(E)=2.772 E(BOND)=556.539 E(ANGL)=105.100 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1445.158 E(ELEC)=-21839.211 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17461.653 grad(E)=2.783 E(BOND)=553.726 E(ANGL)=102.221 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1443.952 E(ELEC)=-21832.501 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17461.715 grad(E)=2.767 E(BOND)=554.632 E(ANGL)=103.095 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1444.345 E(ELEC)=-21834.735 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-17461.991 grad(E)=2.762 E(BOND)=554.144 E(ANGL)=103.300 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1443.810 E(ELEC)=-21834.193 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-17462.244 grad(E)=2.761 E(BOND)=553.295 E(ANGL)=103.812 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1442.661 E(ELEC)=-21832.960 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 26 ------ stepsize= 0.0014 ----------------------- | Etotal =-17462.258 grad(E)=2.773 E(BOND)=553.503 E(ANGL)=104.629 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1442.114 E(ELEC)=-21833.452 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 27 ------ stepsize= -0.0007 ----------------------- | Etotal =-17462.336 grad(E)=2.761 E(BOND)=553.347 E(ANGL)=104.212 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1442.374 E(ELEC)=-21833.217 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-17462.429 grad(E)=2.763 E(BOND)=552.263 E(ANGL)=103.552 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1442.081 E(ELEC)=-21831.273 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17462.429 grad(E)=2.763 E(BOND)=552.263 E(ANGL)=103.552 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1442.081 E(ELEC)=-21831.273 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-17462.603 grad(E)=2.762 E(BOND)=552.286 E(ANGL)=103.657 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1441.884 E(ELEC)=-21831.378 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 31 ------ stepsize= 0.0027 ----------------------- | Etotal =-17463.144 grad(E)=2.769 E(BOND)=552.767 E(ANGL)=104.478 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1440.684 E(ELEC)=-21832.021 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 32 ------ stepsize= 0.0015 ----------------------- | Etotal =-17462.188 grad(E)=2.845 E(BOND)=552.402 E(ANGL)=103.292 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1440.023 E(ELEC)=-21828.853 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-17463.359 grad(E)=2.760 E(BOND)=552.358 E(ANGL)=103.970 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1440.451 E(ELEC)=-21831.086 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17463.413 grad(E)=2.760 E(BOND)=552.581 E(ANGL)=103.808 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1440.328 E(ELEC)=-21831.077 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17463.419 grad(E)=2.762 E(BOND)=552.687 E(ANGL)=103.748 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1440.272 E(ELEC)=-21831.073 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-17463.529 grad(E)=2.761 E(BOND)=553.426 E(ANGL)=103.713 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1440.062 E(ELEC)=-21831.679 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 37 ------ stepsize= 0.0019 ----------------------- | Etotal =-17463.821 grad(E)=2.766 E(BOND)=557.910 E(ANGL)=103.568 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1438.894 E(ELEC)=-21835.141 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-17464.207 grad(E)=2.766 E(BOND)=555.784 E(ANGL)=103.240 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1437.443 E(ELEC)=-21831.621 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-17464.207 grad(E)=2.765 E(BOND)=555.861 E(ANGL)=103.251 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1437.502 E(ELEC)=-21831.770 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 40 ------ stepsize= 0.0012 ----------------------- | Etotal =-17463.987 grad(E)=2.815 E(BOND)=552.594 E(ANGL)=105.604 | | E(DIHE)=2237.294 E(IMPR)=2.485 E(VDW )=1436.219 E(ELEC)=-21829.353 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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 | ------------------------------------------------------------------------------- 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 4812 X-PLOR> vector do (refx=x) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14436 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 652586 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 =-19254.043 grad(E)=2.458 E(BOND)=555.861 E(ANGL)=103.251 | | E(DIHE)=447.459 E(IMPR)=2.485 E(VDW )=1437.502 E(ELEC)=-21831.770 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.123 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19263.130 grad(E)=2.061 E(BOND)=552.065 E(ANGL)=104.695 | | E(DIHE)=447.560 E(IMPR)=2.587 E(VDW )=1435.610 E(ELEC)=-21835.418 | | E(HARM)=0.011 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=24.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19282.069 grad(E)=2.426 E(BOND)=547.740 E(ANGL)=117.072 | | E(DIHE)=448.089 E(IMPR)=3.246 E(VDW )=1427.385 E(ELEC)=-21852.078 | | E(HARM)=0.339 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=23.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19305.218 grad(E)=2.206 E(BOND)=536.665 E(ANGL)=132.758 | | E(DIHE)=448.236 E(IMPR)=5.119 E(VDW )=1418.279 E(ELEC)=-21870.934 | | E(HARM)=1.500 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=20.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19305.812 grad(E)=1.864 E(BOND)=535.517 E(ANGL)=129.863 | | E(DIHE)=448.206 E(IMPR)=4.805 E(VDW )=1419.426 E(ELEC)=-21868.360 | | E(HARM)=1.281 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=20.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19326.480 grad(E)=1.449 E(BOND)=531.918 E(ANGL)=135.038 | | E(DIHE)=448.357 E(IMPR)=6.589 E(VDW )=1410.404 E(ELEC)=-21882.108 | | E(HARM)=2.283 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=19.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-19333.328 grad(E)=2.212 E(BOND)=535.807 E(ANGL)=144.010 | | E(DIHE)=448.590 E(IMPR)=8.884 E(VDW )=1402.294 E(ELEC)=-21895.830 | | E(HARM)=3.781 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=17.463 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-19343.660 grad(E)=2.822 E(BOND)=543.393 E(ANGL)=157.638 | | E(DIHE)=449.466 E(IMPR)=15.608 E(VDW )=1386.002 E(ELEC)=-21922.722 | | E(HARM)=8.434 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=15.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-19350.422 grad(E)=1.560 E(BOND)=533.461 E(ANGL)=150.386 | | E(DIHE)=449.086 E(IMPR)=12.733 E(VDW )=1391.801 E(ELEC)=-21912.390 | | E(HARM)=6.359 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=15.911 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19362.547 grad(E)=1.166 E(BOND)=534.274 E(ANGL)=149.516 | | E(DIHE)=449.228 E(IMPR)=14.667 E(VDW )=1388.029 E(ELEC)=-21922.830 | | E(HARM)=7.707 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=15.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-19365.290 grad(E)=1.639 E(BOND)=538.383 E(ANGL)=150.585 | | E(DIHE)=449.360 E(IMPR)=16.259 E(VDW )=1385.449 E(ELEC)=-21930.663 | | E(HARM)=8.899 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=14.375 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-19373.462 grad(E)=2.055 E(BOND)=543.711 E(ANGL)=152.200 | | E(DIHE)=450.137 E(IMPR)=20.130 E(VDW )=1381.471 E(ELEC)=-21948.796 | | E(HARM)=12.088 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=13.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19375.522 grad(E)=1.327 E(BOND)=539.126 E(ANGL)=150.514 | | E(DIHE)=449.882 E(IMPR)=18.855 E(VDW )=1382.572 E(ELEC)=-21943.161 | | E(HARM)=10.994 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=13.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19384.808 grad(E)=1.029 E(BOND)=536.423 E(ANGL)=151.166 | | E(DIHE)=450.184 E(IMPR)=20.444 E(VDW )=1382.529 E(ELEC)=-21953.165 | | E(HARM)=12.588 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=12.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19386.397 grad(E)=1.435 E(BOND)=536.989 E(ANGL)=152.620 | | E(DIHE)=450.386 E(IMPR)=21.493 E(VDW )=1382.661 E(ELEC)=-21959.348 | | E(HARM)=13.697 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=12.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19394.006 grad(E)=1.593 E(BOND)=532.774 E(ANGL)=156.037 | | E(DIHE)=450.817 E(IMPR)=24.285 E(VDW )=1384.320 E(ELEC)=-21974.174 | | E(HARM)=17.078 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=11.796 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19394.731 grad(E)=1.186 E(BOND)=532.053 E(ANGL)=154.730 | | E(DIHE)=450.710 E(IMPR)=23.616 E(VDW )=1383.856 E(ELEC)=-21970.781 | | E(HARM)=16.238 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=11.987 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19402.496 grad(E)=0.908 E(BOND)=529.304 E(ANGL)=154.399 | | E(DIHE)=451.010 E(IMPR)=24.984 E(VDW )=1384.409 E(ELEC)=-21978.768 | | E(HARM)=18.191 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=11.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-19403.744 grad(E)=1.250 E(BOND)=529.650 E(ANGL)=154.973 | | E(DIHE)=451.200 E(IMPR)=25.844 E(VDW )=1384.863 E(ELEC)=-21983.514 | | E(HARM)=19.466 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=11.238 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19410.336 grad(E)=1.559 E(BOND)=532.769 E(ANGL)=158.114 | | E(DIHE)=451.667 E(IMPR)=27.909 E(VDW )=1383.358 E(ELEC)=-22000.165 | | E(HARM)=23.244 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=10.461 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-19410.845 grad(E)=1.203 E(BOND)=530.817 E(ANGL)=157.048 | | E(DIHE)=451.562 E(IMPR)=27.449 E(VDW )=1383.621 E(ELEC)=-21996.637 | | E(HARM)=22.385 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=10.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19418.846 grad(E)=0.941 E(BOND)=529.134 E(ANGL)=157.991 | | E(DIHE)=451.992 E(IMPR)=28.549 E(VDW )=1380.978 E(ELEC)=-22005.003 | | E(HARM)=25.254 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=10.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19419.254 grad(E)=1.154 E(BOND)=529.703 E(ANGL)=158.734 | | E(DIHE)=452.120 E(IMPR)=28.887 E(VDW )=1380.293 E(ELEC)=-22007.376 | | E(HARM)=26.143 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=10.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19425.604 grad(E)=1.360 E(BOND)=532.751 E(ANGL)=162.925 | | E(DIHE)=452.772 E(IMPR)=30.053 E(VDW )=1376.077 E(ELEC)=-22021.783 | | E(HARM)=29.922 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=9.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19425.799 grad(E)=1.150 E(BOND)=531.583 E(ANGL)=162.029 | | E(DIHE)=452.673 E(IMPR)=29.868 E(VDW )=1376.665 E(ELEC)=-22019.660 | | E(HARM)=29.325 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=10.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19431.331 grad(E)=1.127 E(BOND)=530.879 E(ANGL)=164.554 | | E(DIHE)=453.146 E(IMPR)=30.985 E(VDW )=1373.277 E(ELEC)=-22028.964 | | E(HARM)=32.930 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=9.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19431.441 grad(E)=0.988 E(BOND)=530.517 E(ANGL)=164.042 | | E(DIHE)=453.086 E(IMPR)=30.838 E(VDW )=1373.669 E(ELEC)=-22027.821 | | E(HARM)=32.459 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=9.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19436.166 grad(E)=0.805 E(BOND)=528.659 E(ANGL)=166.987 | | E(DIHE)=453.381 E(IMPR)=31.516 E(VDW )=1372.081 E(ELEC)=-22035.100 | | E(HARM)=34.880 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=9.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19436.270 grad(E)=0.911 E(BOND)=528.778 E(ANGL)=167.651 | | E(DIHE)=453.433 E(IMPR)=31.640 E(VDW )=1371.829 E(ELEC)=-22036.336 | | E(HARM)=35.314 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=9.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19440.109 grad(E)=0.961 E(BOND)=528.095 E(ANGL)=170.932 | | E(DIHE)=453.699 E(IMPR)=32.402 E(VDW )=1370.263 E(ELEC)=-22044.676 | | E(HARM)=37.752 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=9.492 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19440.128 grad(E)=0.897 E(BOND)=527.969 E(ANGL)=170.653 | | E(DIHE)=453.681 E(IMPR)=32.349 E(VDW )=1370.360 E(ELEC)=-22044.123 | | E(HARM)=37.583 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=9.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19443.873 grad(E)=0.852 E(BOND)=526.598 E(ANGL)=171.886 | | E(DIHE)=453.942 E(IMPR)=33.036 E(VDW )=1369.513 E(ELEC)=-22050.035 | | E(HARM)=39.871 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=9.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19443.874 grad(E)=0.865 E(BOND)=526.614 E(ANGL)=171.920 | | E(DIHE)=453.947 E(IMPR)=33.048 E(VDW )=1369.501 E(ELEC)=-22050.133 | | E(HARM)=39.911 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=9.115 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19447.700 grad(E)=0.783 E(BOND)=527.047 E(ANGL)=173.187 | | E(DIHE)=454.279 E(IMPR)=33.903 E(VDW )=1368.862 E(ELEC)=-22058.195 | | E(HARM)=42.094 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=8.938 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19447.754 grad(E)=0.872 E(BOND)=527.395 E(ANGL)=173.462 | | E(DIHE)=454.325 E(IMPR)=34.023 E(VDW )=1368.792 E(ELEC)=-22059.272 | | E(HARM)=42.402 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=8.918 | | 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= 36 ------ stepsize= 0.0008 ----------------------- | Etotal =-19450.747 grad(E)=0.987 E(BOND)=527.700 E(ANGL)=173.446 | | E(DIHE)=454.789 E(IMPR)=35.042 E(VDW )=1368.339 E(ELEC)=-22065.944 | | E(HARM)=44.948 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=8.648 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19450.906 grad(E)=0.808 E(BOND)=527.191 E(ANGL)=173.299 | | E(DIHE)=454.701 E(IMPR)=34.846 E(VDW )=1368.401 E(ELEC)=-22064.714 | | E(HARM)=44.457 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=8.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19453.987 grad(E)=0.679 E(BOND)=527.056 E(ANGL)=173.814 | | E(DIHE)=455.069 E(IMPR)=35.589 E(VDW )=1368.212 E(ELEC)=-22070.450 | | E(HARM)=46.269 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=8.674 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19454.080 grad(E)=0.784 E(BOND)=527.297 E(ANGL)=174.051 | | E(DIHE)=455.146 E(IMPR)=35.750 E(VDW )=1368.192 E(ELEC)=-22071.632 | | E(HARM)=46.660 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=8.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19456.401 grad(E)=0.886 E(BOND)=527.608 E(ANGL)=175.309 | | E(DIHE)=455.431 E(IMPR)=36.681 E(VDW )=1367.618 E(ELEC)=-22078.259 | | E(HARM)=48.707 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=8.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14436 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19505.107 grad(E)=0.898 E(BOND)=527.608 E(ANGL)=175.309 | | E(DIHE)=455.431 E(IMPR)=36.681 E(VDW )=1367.618 E(ELEC)=-22078.259 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=8.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-19501.980 grad(E)=2.085 E(BOND)=532.162 E(ANGL)=173.668 | | E(DIHE)=455.362 E(IMPR)=36.792 E(VDW )=1366.778 E(ELEC)=-22077.825 | | E(HARM)=0.058 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=8.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19507.007 grad(E)=0.579 E(BOND)=526.904 E(ANGL)=174.224 | | E(DIHE)=455.399 E(IMPR)=36.719 E(VDW )=1367.286 E(ELEC)=-22078.095 | | E(HARM)=0.008 E(CDIH)=1.796 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19508.246 grad(E)=0.419 E(BOND)=527.005 E(ANGL)=173.470 | | E(DIHE)=455.358 E(IMPR)=36.839 E(VDW )=1367.015 E(ELEC)=-22078.597 | | E(HARM)=0.021 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=8.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19508.838 grad(E)=0.597 E(BOND)=527.679 E(ANGL)=172.735 | | E(DIHE)=455.307 E(IMPR)=37.003 E(VDW )=1366.671 E(ELEC)=-22079.260 | | E(HARM)=0.053 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=8.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19510.804 grad(E)=0.631 E(BOND)=527.661 E(ANGL)=172.807 | | E(DIHE)=455.311 E(IMPR)=37.430 E(VDW )=1365.928 E(ELEC)=-22081.299 | | E(HARM)=0.160 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=8.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-19510.815 grad(E)=0.679 E(BOND)=527.741 E(ANGL)=172.846 | | E(DIHE)=455.312 E(IMPR)=37.466 E(VDW )=1365.872 E(ELEC)=-22081.461 | | E(HARM)=0.172 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19513.361 grad(E)=0.589 E(BOND)=527.051 E(ANGL)=174.141 | | E(DIHE)=455.436 E(IMPR)=38.134 E(VDW )=1365.234 E(ELEC)=-22085.168 | | E(HARM)=0.384 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=9.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19513.594 grad(E)=0.781 E(BOND)=527.242 E(ANGL)=174.859 | | E(DIHE)=455.489 E(IMPR)=38.420 E(VDW )=1365.003 E(ELEC)=-22086.676 | | E(HARM)=0.504 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=9.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-19516.561 grad(E)=0.670 E(BOND)=526.995 E(ANGL)=177.884 | | E(DIHE)=455.762 E(IMPR)=39.682 E(VDW )=1364.616 E(ELEC)=-22094.070 | | E(HARM)=1.065 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=9.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19516.574 grad(E)=0.717 E(BOND)=527.100 E(ANGL)=178.147 | | E(DIHE)=455.782 E(IMPR)=39.778 E(VDW )=1364.596 E(ELEC)=-22094.607 | | E(HARM)=1.115 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=9.419 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19519.046 grad(E)=0.709 E(BOND)=527.431 E(ANGL)=179.868 | | E(DIHE)=456.115 E(IMPR)=41.090 E(VDW )=1364.535 E(ELEC)=-22101.320 | | E(HARM)=1.860 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=9.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19519.047 grad(E)=0.700 E(BOND)=527.408 E(ANGL)=179.838 | | E(DIHE)=456.110 E(IMPR)=41.072 E(VDW )=1364.535 E(ELEC)=-22101.231 | | E(HARM)=1.849 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=9.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19521.777 grad(E)=0.598 E(BOND)=528.481 E(ANGL)=181.199 | | E(DIHE)=456.410 E(IMPR)=42.379 E(VDW )=1364.494 E(ELEC)=-22108.614 | | E(HARM)=2.745 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=9.429 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-19521.846 grad(E)=0.697 E(BOND)=528.933 E(ANGL)=181.557 | | E(DIHE)=456.467 E(IMPR)=42.628 E(VDW )=1364.501 E(ELEC)=-22109.988 | | E(HARM)=2.937 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=9.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-19524.272 grad(E)=0.839 E(BOND)=529.345 E(ANGL)=182.922 | | E(DIHE)=456.799 E(IMPR)=44.050 E(VDW )=1364.871 E(ELEC)=-22117.556 | | E(HARM)=4.280 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=9.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19524.311 grad(E)=0.741 E(BOND)=529.112 E(ANGL)=182.691 | | E(DIHE)=456.761 E(IMPR)=43.887 E(VDW )=1364.821 E(ELEC)=-22116.707 | | E(HARM)=4.113 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=9.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19527.244 grad(E)=0.626 E(BOND)=527.842 E(ANGL)=184.423 | | E(DIHE)=457.106 E(IMPR)=44.999 E(VDW )=1364.955 E(ELEC)=-22122.952 | | E(HARM)=5.491 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=9.129 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-19527.352 grad(E)=0.751 E(BOND)=527.864 E(ANGL)=184.985 | | E(DIHE)=457.188 E(IMPR)=45.265 E(VDW )=1365.006 E(ELEC)=-22124.408 | | E(HARM)=5.850 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=9.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19530.574 grad(E)=0.771 E(BOND)=526.963 E(ANGL)=187.506 | | E(DIHE)=457.472 E(IMPR)=46.553 E(VDW )=1365.142 E(ELEC)=-22133.089 | | E(HARM)=7.877 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=9.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-19530.586 grad(E)=0.817 E(BOND)=527.007 E(ANGL)=187.714 | | E(DIHE)=457.490 E(IMPR)=46.637 E(VDW )=1365.157 E(ELEC)=-22133.634 | | E(HARM)=8.017 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=9.002 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19533.319 grad(E)=0.724 E(BOND)=526.307 E(ANGL)=189.675 | | E(DIHE)=457.981 E(IMPR)=47.726 E(VDW )=1364.901 E(ELEC)=-22141.403 | | E(HARM)=10.515 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=8.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-19533.382 grad(E)=0.629 E(BOND)=526.152 E(ANGL)=189.316 | | E(DIHE)=457.915 E(IMPR)=47.579 E(VDW )=1364.921 E(ELEC)=-22140.387 | | E(HARM)=10.164 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=8.968 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-19535.341 grad(E)=0.556 E(BOND)=526.506 E(ANGL)=189.330 | | E(DIHE)=458.171 E(IMPR)=47.863 E(VDW )=1364.510 E(ELEC)=-22144.295 | | E(HARM)=11.473 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-19535.406 grad(E)=0.663 E(BOND)=526.795 E(ANGL)=189.404 | | E(DIHE)=458.228 E(IMPR)=47.928 E(VDW )=1364.430 E(ELEC)=-22145.144 | | E(HARM)=11.773 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=8.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19537.563 grad(E)=0.577 E(BOND)=528.172 E(ANGL)=189.724 | | E(DIHE)=458.470 E(IMPR)=48.027 E(VDW )=1363.192 E(ELEC)=-22149.504 | | E(HARM)=13.384 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=9.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19537.573 grad(E)=0.618 E(BOND)=528.365 E(ANGL)=189.782 | | E(DIHE)=458.489 E(IMPR)=48.036 E(VDW )=1363.105 E(ELEC)=-22149.827 | | E(HARM)=13.510 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=9.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19539.394 grad(E)=0.551 E(BOND)=529.017 E(ANGL)=190.040 | | E(DIHE)=458.780 E(IMPR)=47.980 E(VDW )=1361.878 E(ELEC)=-22153.189 | | E(HARM)=15.026 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=9.238 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19539.396 grad(E)=0.535 E(BOND)=528.965 E(ANGL)=190.018 | | E(DIHE)=458.772 E(IMPR)=47.981 E(VDW )=1361.912 E(ELEC)=-22153.088 | | E(HARM)=14.979 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=9.232 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19540.600 grad(E)=0.572 E(BOND)=528.303 E(ANGL)=190.650 | | E(DIHE)=458.954 E(IMPR)=47.804 E(VDW )=1361.352 E(ELEC)=-22154.571 | | E(HARM)=16.010 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=9.281 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19540.615 grad(E)=0.512 E(BOND)=528.293 E(ANGL)=190.552 | | E(DIHE)=458.935 E(IMPR)=47.820 E(VDW )=1361.405 E(ELEC)=-22154.421 | | E(HARM)=15.902 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=9.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19541.897 grad(E)=0.392 E(BOND)=526.860 E(ANGL)=191.337 | | E(DIHE)=459.059 E(IMPR)=47.682 E(VDW )=1360.986 E(ELEC)=-22155.361 | | E(HARM)=16.632 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=9.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19541.928 grad(E)=0.452 E(BOND)=526.696 E(ANGL)=191.538 | | E(DIHE)=459.082 E(IMPR)=47.660 E(VDW )=1360.917 E(ELEC)=-22155.531 | | E(HARM)=16.770 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=9.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19542.835 grad(E)=0.495 E(BOND)=526.138 E(ANGL)=192.125 | | E(DIHE)=459.238 E(IMPR)=47.587 E(VDW )=1361.042 E(ELEC)=-22157.219 | | E(HARM)=17.296 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=9.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-19542.844 grad(E)=0.449 E(BOND)=526.130 E(ANGL)=192.050 | | E(DIHE)=459.223 E(IMPR)=47.592 E(VDW )=1361.028 E(ELEC)=-22157.063 | | E(HARM)=17.245 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=9.386 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19543.862 grad(E)=0.389 E(BOND)=525.648 E(ANGL)=191.796 | | E(DIHE)=459.327 E(IMPR)=47.629 E(VDW )=1361.468 E(ELEC)=-22158.487 | | E(HARM)=17.597 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=9.356 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-19543.880 grad(E)=0.441 E(BOND)=525.655 E(ANGL)=191.791 | | E(DIHE)=459.343 E(IMPR)=47.637 E(VDW )=1361.539 E(ELEC)=-22158.705 | | E(HARM)=17.655 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=9.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19544.869 grad(E)=0.441 E(BOND)=526.509 E(ANGL)=191.409 | | E(DIHE)=459.553 E(IMPR)=47.933 E(VDW )=1361.545 E(ELEC)=-22160.900 | | E(HARM)=17.972 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=9.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19544.869 grad(E)=0.439 E(BOND)=526.499 E(ANGL)=191.410 | | E(DIHE)=459.551 E(IMPR)=47.931 E(VDW )=1361.545 E(ELEC)=-22160.886 | | E(HARM)=17.969 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=9.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19545.723 grad(E)=0.436 E(BOND)=527.926 E(ANGL)=190.266 | | E(DIHE)=459.735 E(IMPR)=48.361 E(VDW )=1361.637 E(ELEC)=-22162.822 | | E(HARM)=18.171 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36484 -12.68085 -16.29395 velocity [A/ps] : 0.01146 -0.00517 -0.01929 ang. mom. [amu A/ps] : -32663.19313 28087.91186 -77347.05145 kin. ener. [Kcal/mol] : 0.15250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36484 -12.68085 -16.29395 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18135.536 E(kin)=1428.358 temperature=99.582 | | Etotal =-19563.894 grad(E)=0.486 E(BOND)=527.926 E(ANGL)=190.266 | | E(DIHE)=459.735 E(IMPR)=48.361 E(VDW )=1361.637 E(ELEC)=-22162.822 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16445.900 E(kin)=1184.877 temperature=82.607 | | Etotal =-17630.777 grad(E)=16.481 E(BOND)=1027.616 E(ANGL)=569.788 | | E(DIHE)=474.137 E(IMPR)=87.057 E(VDW )=1363.224 E(ELEC)=-21524.457 | | E(HARM)=352.590 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=14.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17145.987 E(kin)=1158.535 temperature=80.770 | | Etotal =-18304.522 grad(E)=12.967 E(BOND)=811.102 E(ANGL)=445.397 | | E(DIHE)=466.110 E(IMPR)=66.736 E(VDW )=1405.310 E(ELEC)=-21809.415 | | E(HARM)=293.558 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=12.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=540.952 E(kin)=149.268 temperature=10.407 | | Etotal =469.351 grad(E)=2.552 E(BOND)=85.663 E(ANGL)=88.426 | | E(DIHE)=5.299 E(IMPR)=10.839 E(VDW )=32.024 E(ELEC)=233.814 | | E(HARM)=119.353 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=1.358 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16709.711 E(kin)=1462.618 temperature=101.970 | | Etotal =-18172.329 grad(E)=15.282 E(BOND)=795.772 E(ANGL)=559.555 | | E(DIHE)=483.828 E(IMPR)=71.556 E(VDW )=1417.368 E(ELEC)=-21825.642 | | E(HARM)=309.918 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=10.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16508.992 E(kin)=1488.621 temperature=103.783 | | Etotal =-17997.613 grad(E)=14.757 E(BOND)=868.714 E(ANGL)=527.605 | | E(DIHE)=481.365 E(IMPR)=82.564 E(VDW )=1391.310 E(ELEC)=-21710.499 | | E(HARM)=343.602 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=12.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.487 E(kin)=125.067 temperature=8.719 | | Etotal =182.541 grad(E)=1.838 E(BOND)=82.547 E(ANGL)=65.220 | | E(DIHE)=3.065 E(IMPR)=6.602 E(VDW )=17.280 E(ELEC)=102.712 | | E(HARM)=27.066 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=1.434 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16827.490 E(kin)=1323.578 temperature=92.277 | | Etotal =-18151.067 grad(E)=13.862 E(BOND)=839.908 E(ANGL)=486.501 | | E(DIHE)=473.737 E(IMPR)=74.650 E(VDW )=1398.310 E(ELEC)=-21759.957 | | E(HARM)=318.580 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=12.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=504.989 E(kin)=214.943 temperature=14.985 | | Etotal =387.755 grad(E)=2.397 E(BOND)=88.915 E(ANGL)=87.897 | | E(DIHE)=8.770 E(IMPR)=11.965 E(VDW )=26.666 E(ELEC)=187.231 | | E(HARM)=90.083 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=1.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16651.549 E(kin)=1436.620 temperature=100.158 | | Etotal =-18088.169 grad(E)=14.056 E(BOND)=865.012 E(ANGL)=508.859 | | E(DIHE)=481.810 E(IMPR)=74.023 E(VDW )=1387.052 E(ELEC)=-21741.676 | | E(HARM)=320.677 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=10.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16682.401 E(kin)=1423.924 temperature=99.273 | | Etotal =-18106.325 grad(E)=14.329 E(BOND)=859.343 E(ANGL)=506.450 | | E(DIHE)=483.084 E(IMPR)=69.074 E(VDW )=1418.710 E(ELEC)=-21788.078 | | E(HARM)=329.757 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=10.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.793 E(kin)=85.711 temperature=5.976 | | Etotal =84.988 grad(E)=1.276 E(BOND)=64.450 E(ANGL)=37.363 | | E(DIHE)=1.089 E(IMPR)=2.597 E(VDW )=17.053 E(ELEC)=24.752 | | E(HARM)=13.282 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=1.475 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16779.127 E(kin)=1357.027 temperature=94.609 | | Etotal =-18136.153 grad(E)=14.018 E(BOND)=846.387 E(ANGL)=493.150 | | E(DIHE)=476.853 E(IMPR)=72.791 E(VDW )=1405.110 E(ELEC)=-21769.331 | | E(HARM)=322.306 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=12.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=418.242 E(kin)=188.380 temperature=13.133 | | Etotal =321.074 grad(E)=2.103 E(BOND)=82.092 E(ANGL)=75.527 | | E(DIHE)=8.431 E(IMPR)=10.228 E(VDW )=25.758 E(ELEC)=154.111 | | E(HARM)=74.139 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=1.684 | | 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 652909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16669.545 E(kin)=1456.817 temperature=101.566 | | Etotal =-18126.362 grad(E)=14.221 E(BOND)=840.719 E(ANGL)=481.406 | | E(DIHE)=472.271 E(IMPR)=69.666 E(VDW )=1410.967 E(ELEC)=-21741.306 | | E(HARM)=320.985 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=15.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16640.813 E(kin)=1439.632 temperature=100.368 | | Etotal =-18080.445 grad(E)=14.414 E(BOND)=847.193 E(ANGL)=499.030 | | E(DIHE)=476.371 E(IMPR)=74.056 E(VDW )=1409.138 E(ELEC)=-21740.848 | | E(HARM)=337.472 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=12.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.852 E(kin)=59.802 temperature=4.169 | | Etotal =58.746 grad(E)=0.699 E(BOND)=53.532 E(ANGL)=23.403 | | E(DIHE)=2.778 E(IMPR)=1.792 E(VDW )=14.666 E(ELEC)=32.849 | | E(HARM)=8.566 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=1.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16744.548 E(kin)=1377.678 temperature=96.049 | | Etotal =-18122.226 grad(E)=14.117 E(BOND)=846.588 E(ANGL)=494.620 | | E(DIHE)=476.732 E(IMPR)=73.107 E(VDW )=1406.117 E(ELEC)=-21762.210 | | E(HARM)=326.097 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=12.294 | | 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 200 steps ----------------------- | E(kin)+E(total)=367.201 E(kin)=169.672 temperature=11.829 | | Etotal =280.644 grad(E)=1.862 E(BOND)=75.966 E(ANGL)=66.496 | | E(DIHE)=7.436 E(IMPR)=8.919 E(VDW )=23.546 E(ELEC)=135.035 | | E(HARM)=64.683 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=1.669 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36553 -12.68056 -16.29316 velocity [A/ps] : -0.01066 -0.00419 0.01903 ang. mom. [amu A/ps] : 152266.01680 45414.72400 -42370.79413 kin. ener. [Kcal/mol] : 0.14189 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36553 -12.68056 -16.29316 velocity [A/ps] : 0.00559 0.02491 0.00695 ang. mom. [amu A/ps] : 1107.57378 136205.37184 -16484.26918 kin. ener. [Kcal/mol] : 0.20127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36553 -12.68056 -16.29316 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15569.354 E(kin)=2877.993 temperature=200.647 | | Etotal =-18447.347 grad(E)=13.817 E(BOND)=840.719 E(ANGL)=481.406 | | E(DIHE)=472.271 E(IMPR)=69.666 E(VDW )=1410.967 E(ELEC)=-21741.306 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=15.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13450.256 E(kin)=2671.977 temperature=186.284 | | Etotal =-16122.232 grad(E)=22.676 E(BOND)=1468.887 E(ANGL)=886.404 | | E(DIHE)=490.178 E(IMPR)=92.399 E(VDW )=1368.124 E(ELEC)=-21093.096 | | E(HARM)=646.782 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=11.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14307.031 E(kin)=2519.729 temperature=175.670 | | Etotal =-16826.759 grad(E)=20.262 E(BOND)=1228.260 E(ANGL)=757.777 | | E(DIHE)=480.712 E(IMPR)=79.580 E(VDW )=1421.272 E(ELEC)=-21387.276 | | E(HARM)=572.073 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=14.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=696.179 E(kin)=186.199 temperature=12.981 | | Etotal =593.271 grad(E)=1.802 E(BOND)=113.395 E(ANGL)=92.990 | | E(DIHE)=6.879 E(IMPR)=7.553 E(VDW )=46.088 E(ELEC)=253.433 | | E(HARM)=225.273 E(CDIH)=1.898 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 | ------------------------------------------------------------------------------- NBONDS: found 652481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13706.850 E(kin)=2915.556 temperature=203.266 | | Etotal =-16622.406 grad(E)=22.028 E(BOND)=1265.176 E(ANGL)=860.651 | | E(DIHE)=495.156 E(IMPR)=92.013 E(VDW )=1510.906 E(ELEC)=-21478.593 | | E(HARM)=612.982 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=15.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13534.103 E(kin)=2918.809 temperature=203.493 | | Etotal =-16452.912 grad(E)=21.823 E(BOND)=1326.210 E(ANGL)=842.276 | | E(DIHE)=492.585 E(IMPR)=90.840 E(VDW )=1427.696 E(ELEC)=-21291.329 | | E(HARM)=639.064 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=13.452 | | 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)=104.069 E(kin)=101.657 temperature=7.087 | | Etotal =152.324 grad(E)=1.045 E(BOND)=78.260 E(ANGL)=52.770 | | E(DIHE)=2.923 E(IMPR)=1.138 E(VDW )=40.158 E(ELEC)=125.536 | | E(HARM)=21.132 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=1.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13920.567 E(kin)=2719.269 temperature=189.581 | | Etotal =-16639.836 grad(E)=21.042 E(BOND)=1277.235 E(ANGL)=800.027 | | E(DIHE)=486.649 E(IMPR)=85.210 E(VDW )=1424.484 E(ELEC)=-21339.303 | | E(HARM)=605.569 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=14.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=630.160 E(kin)=249.637 temperature=17.404 | | Etotal =471.727 grad(E)=1.667 E(BOND)=109.042 E(ANGL)=86.608 | | E(DIHE)=7.948 E(IMPR)=7.802 E(VDW )=43.344 E(ELEC)=205.658 | | E(HARM)=163.460 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=1.310 | | 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 652666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13583.754 E(kin)=2827.066 temperature=197.097 | | Etotal =-16410.820 grad(E)=22.030 E(BOND)=1360.385 E(ANGL)=862.964 | | E(DIHE)=490.679 E(IMPR)=92.219 E(VDW )=1407.586 E(ELEC)=-21306.606 | | E(HARM)=661.304 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=15.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13665.200 E(kin)=2845.774 temperature=198.401 | | Etotal =-16510.974 grad(E)=21.552 E(BOND)=1315.166 E(ANGL)=830.874 | | E(DIHE)=494.117 E(IMPR)=88.675 E(VDW )=1463.081 E(ELEC)=-21373.221 | | E(HARM)=648.890 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=15.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.131 E(kin)=81.074 temperature=5.652 | | Etotal =95.841 grad(E)=0.923 E(BOND)=79.238 E(ANGL)=46.656 | | E(DIHE)=1.659 E(IMPR)=2.619 E(VDW )=23.491 E(ELEC)=47.742 | | E(HARM)=21.363 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=2.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13835.445 E(kin)=2761.437 temperature=192.521 | | Etotal =-16596.882 grad(E)=21.212 E(BOND)=1289.879 E(ANGL)=810.309 | | E(DIHE)=489.138 E(IMPR)=86.365 E(VDW )=1437.350 E(ELEC)=-21350.609 | | E(HARM)=620.009 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=14.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=529.180 E(kin)=217.469 temperature=15.161 | | Etotal =393.831 grad(E)=1.481 E(BOND)=101.683 E(ANGL)=77.056 | | E(DIHE)=7.445 E(IMPR)=6.748 E(VDW )=42.042 E(ELEC)=170.916 | | E(HARM)=135.580 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=1.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13732.181 E(kin)=3062.311 temperature=213.497 | | Etotal =-16794.492 grad(E)=19.982 E(BOND)=1177.602 E(ANGL)=767.500 | | E(DIHE)=477.831 E(IMPR)=86.311 E(VDW )=1461.156 E(ELEC)=-21377.785 | | E(HARM)=590.418 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=16.976 | | 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)=-13625.432 E(kin)=2899.015 temperature=202.113 | | Etotal =-16524.446 grad(E)=21.569 E(BOND)=1307.943 E(ANGL)=830.148 | | E(DIHE)=485.936 E(IMPR)=90.991 E(VDW )=1452.420 E(ELEC)=-21365.165 | | E(HARM)=646.301 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=19.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.940 E(kin)=66.306 temperature=4.623 | | Etotal =87.758 grad(E)=0.742 E(BOND)=63.205 E(ANGL)=37.966 | | E(DIHE)=4.245 E(IMPR)=3.942 E(VDW )=25.870 E(ELEC)=49.995 | | E(HARM)=23.811 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=2.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13782.941 E(kin)=2795.832 temperature=194.919 | | Etotal =-16578.773 grad(E)=21.301 E(BOND)=1294.395 E(ANGL)=815.269 | | E(DIHE)=488.338 E(IMPR)=87.521 E(VDW )=1441.117 E(ELEC)=-21354.248 | | E(HARM)=626.582 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=15.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=467.624 E(kin)=200.294 temperature=13.964 | | Etotal =345.306 grad(E)=1.344 E(BOND)=93.885 E(ANGL)=69.910 | | E(DIHE)=6.928 E(IMPR)=6.485 E(VDW )=39.186 E(ELEC)=150.246 | | E(HARM)=118.566 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=2.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36502 -12.68039 -16.29283 velocity [A/ps] : -0.02666 -0.01566 -0.01466 ang. mom. [amu A/ps] : -11476.54846 57271.53165 46269.18024 kin. ener. [Kcal/mol] : 0.33667 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36502 -12.68039 -16.29283 velocity [A/ps] : -0.03633 0.02279 -0.00244 ang. mom. [amu A/ps] : 74658.51619 58202.83845 -60176.00603 kin. ener. [Kcal/mol] : 0.53051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36502 -12.68039 -16.29283 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13014.381 E(kin)=4370.529 temperature=304.704 | | Etotal =-17384.910 grad(E)=19.543 E(BOND)=1177.602 E(ANGL)=767.500 | | E(DIHE)=477.831 E(IMPR)=86.311 E(VDW )=1461.156 E(ELEC)=-21377.785 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=16.976 | | 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 652747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10391.466 E(kin)=4051.417 temperature=282.456 | | Etotal =-14442.884 grad(E)=27.985 E(BOND)=1913.364 E(ANGL)=1211.581 | | E(DIHE)=497.765 E(IMPR)=106.308 E(VDW )=1326.070 E(ELEC)=-20539.405 | | E(HARM)=1015.945 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=16.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11501.293 E(kin)=3869.099 temperature=269.745 | | Etotal =-15370.391 grad(E)=25.410 E(BOND)=1629.023 E(ANGL)=1069.580 | | E(DIHE)=488.449 E(IMPR)=93.581 E(VDW )=1439.903 E(ELEC)=-20965.937 | | E(HARM)=846.289 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=21.580 | | 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)=870.848 E(kin)=209.053 temperature=14.575 | | Etotal =766.191 grad(E)=1.732 E(BOND)=131.418 E(ANGL)=119.568 | | E(DIHE)=6.393 E(IMPR)=10.390 E(VDW )=114.022 E(ELEC)=338.574 | | E(HARM)=340.510 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10601.683 E(kin)=4358.435 temperature=303.860 | | Etotal =-14960.118 grad(E)=27.404 E(BOND)=1726.837 E(ANGL)=1248.883 | | E(DIHE)=504.738 E(IMPR)=107.329 E(VDW )=1540.137 E(ELEC)=-21033.619 | | E(HARM)=917.916 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=18.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10399.269 E(kin)=4346.178 temperature=303.006 | | Etotal =-14745.447 grad(E)=27.216 E(BOND)=1786.132 E(ANGL)=1184.462 | | E(DIHE)=502.028 E(IMPR)=111.626 E(VDW )=1457.240 E(ELEC)=-20769.709 | | E(HARM)=955.609 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=18.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.924 E(kin)=117.363 temperature=8.182 | | Etotal =177.334 grad(E)=0.969 E(BOND)=99.734 E(ANGL)=65.293 | | E(DIHE)=1.605 E(IMPR)=4.743 E(VDW )=54.093 E(ELEC)=147.279 | | E(HARM)=22.010 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=3.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10950.281 E(kin)=4107.639 temperature=286.375 | | Etotal =-15057.919 grad(E)=26.313 E(BOND)=1707.578 E(ANGL)=1127.021 | | E(DIHE)=495.239 E(IMPR)=102.603 E(VDW )=1448.571 E(ELEC)=-20867.823 | | E(HARM)=900.949 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=20.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=830.033 E(kin)=292.643 temperature=20.402 | | Etotal =637.877 grad(E)=1.669 E(BOND)=140.640 E(ANGL)=112.158 | | E(DIHE)=8.235 E(IMPR)=12.109 E(VDW )=89.659 E(ELEC)=278.905 | | E(HARM)=247.394 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10565.074 E(kin)=4215.831 temperature=293.918 | | Etotal =-14780.905 grad(E)=26.950 E(BOND)=1815.071 E(ANGL)=1189.308 | | E(DIHE)=507.264 E(IMPR)=106.707 E(VDW )=1503.212 E(ELEC)=-20901.375 | | E(HARM)=979.543 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=13.883 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10654.247 E(kin)=4292.518 temperature=299.265 | | Etotal =-14946.765 grad(E)=26.747 E(BOND)=1757.544 E(ANGL)=1152.267 | | E(DIHE)=504.857 E(IMPR)=102.054 E(VDW )=1487.526 E(ELEC)=-20928.223 | | E(HARM)=952.161 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=17.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.497 E(kin)=98.516 temperature=6.868 | | Etotal =109.414 grad(E)=0.901 E(BOND)=83.000 E(ANGL)=53.346 | | E(DIHE)=1.896 E(IMPR)=2.101 E(VDW )=25.263 E(ELEC)=63.272 | | E(HARM)=35.485 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10851.603 E(kin)=4169.265 temperature=290.672 | | Etotal =-15020.868 grad(E)=26.458 E(BOND)=1724.233 E(ANGL)=1135.436 | | E(DIHE)=498.445 E(IMPR)=102.420 E(VDW )=1461.556 E(ELEC)=-20887.957 | | E(HARM)=918.020 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=19.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=692.276 E(kin)=260.622 temperature=18.170 | | Etotal =527.251 grad(E)=1.473 E(BOND)=126.639 E(ANGL)=97.347 | | E(DIHE)=8.183 E(IMPR)=9.965 E(VDW )=76.871 E(ELEC)=232.387 | | E(HARM)=204.463 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10633.233 E(kin)=4538.539 temperature=316.417 | | Etotal =-15171.772 grad(E)=25.330 E(BOND)=1581.743 E(ANGL)=1091.455 | | E(DIHE)=505.088 E(IMPR)=101.628 E(VDW )=1497.544 E(ELEC)=-20891.053 | | E(HARM)=914.323 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=18.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10561.992 E(kin)=4322.510 temperature=301.356 | | Etotal =-14884.503 grad(E)=26.847 E(BOND)=1758.949 E(ANGL)=1162.069 | | E(DIHE)=506.507 E(IMPR)=105.801 E(VDW )=1479.694 E(ELEC)=-20877.140 | | E(HARM)=953.131 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=17.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.619 E(kin)=82.581 temperature=5.757 | | Etotal =91.244 grad(E)=0.800 E(BOND)=92.379 E(ANGL)=50.587 | | E(DIHE)=3.309 E(IMPR)=2.794 E(VDW )=21.431 E(ELEC)=79.564 | | E(HARM)=14.932 E(CDIH)=2.532 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)=-10779.200 E(kin)=4207.576 temperature=293.343 | | Etotal =-14986.777 grad(E)=26.555 E(BOND)=1732.912 E(ANGL)=1142.094 | | E(DIHE)=500.460 E(IMPR)=103.265 E(VDW )=1466.091 E(ELEC)=-20885.252 | | E(HARM)=926.798 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=18.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=612.599 E(kin)=238.854 temperature=16.652 | | Etotal =462.670 grad(E)=1.348 E(BOND)=119.948 E(ANGL)=88.770 | | E(DIHE)=8.071 E(IMPR)=8.864 E(VDW )=67.885 E(ELEC)=205.201 | | E(HARM)=177.878 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=3.548 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36156 -12.67808 -16.29069 velocity [A/ps] : -0.02768 -0.04579 0.00485 ang. mom. [amu A/ps] : -3456.16182 -69004.46969 145323.17088 kin. ener. [Kcal/mol] : 0.82995 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36156 -12.67808 -16.29069 velocity [A/ps] : -0.02639 0.05439 -0.02008 ang. mom. [amu A/ps] : 74163.09642 135962.90947-310394.47725 kin. ener. [Kcal/mol] : 1.16656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36156 -12.67808 -16.29069 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10326.963 E(kin)=5759.132 temperature=401.514 | | Etotal =-16086.095 grad(E)=24.788 E(BOND)=1581.743 E(ANGL)=1091.455 | | E(DIHE)=505.088 E(IMPR)=101.628 E(VDW )=1497.544 E(ELEC)=-20891.053 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=18.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7245.666 E(kin)=5516.724 temperature=384.614 | | Etotal =-12762.390 grad(E)=31.660 E(BOND)=2372.214 E(ANGL)=1553.664 | | E(DIHE)=518.236 E(IMPR)=133.778 E(VDW )=1397.474 E(ELEC)=-20160.095 | | E(HARM)=1376.297 E(CDIH)=15.002 E(NCS )=0.000 E(NOE )=31.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8576.603 E(kin)=5227.534 temperature=364.452 | | Etotal =-13804.137 grad(E)=29.639 E(BOND)=2069.911 E(ANGL)=1390.533 | | E(DIHE)=509.839 E(IMPR)=107.581 E(VDW )=1446.459 E(ELEC)=-20490.385 | | E(HARM)=1125.626 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=27.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1035.343 E(kin)=241.622 temperature=16.845 | | Etotal =927.226 grad(E)=1.626 E(BOND)=169.189 E(ANGL)=127.887 | | E(DIHE)=3.949 E(IMPR)=10.550 E(VDW )=71.918 E(ELEC)=306.236 | | E(HARM)=469.802 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=3.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7568.065 E(kin)=5772.250 temperature=402.428 | | Etotal =-13340.315 grad(E)=31.710 E(BOND)=2292.556 E(ANGL)=1560.955 | | E(DIHE)=513.567 E(IMPR)=124.275 E(VDW )=1577.845 E(ELEC)=-20659.117 | | E(HARM)=1217.273 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=21.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7320.453 E(kin)=5799.020 temperature=404.295 | | Etotal =-13119.473 grad(E)=31.402 E(BOND)=2260.653 E(ANGL)=1527.982 | | E(DIHE)=516.017 E(IMPR)=123.608 E(VDW )=1452.944 E(ELEC)=-20288.426 | | E(HARM)=1250.458 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=26.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.602 E(kin)=103.099 temperature=7.188 | | Etotal =184.718 grad(E)=0.686 E(BOND)=116.177 E(ANGL)=53.870 | | E(DIHE)=2.992 E(IMPR)=4.194 E(VDW )=58.180 E(ELEC)=186.191 | | E(HARM)=40.477 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7948.528 E(kin)=5513.277 temperature=384.373 | | Etotal =-13461.805 grad(E)=30.521 E(BOND)=2165.282 E(ANGL)=1459.257 | | E(DIHE)=512.928 E(IMPR)=115.595 E(VDW )=1449.701 E(ELEC)=-20389.406 | | E(HARM)=1188.042 E(CDIH)=10.250 E(NCS )=0.000 E(NOE )=26.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=968.807 E(kin)=340.814 temperature=23.761 | | Etotal =751.083 grad(E)=1.528 E(BOND)=173.657 E(ANGL)=119.798 | | E(DIHE)=4.671 E(IMPR)=11.343 E(VDW )=65.491 E(ELEC)=272.801 | | E(HARM)=339.223 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=2.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7426.455 E(kin)=5684.494 temperature=396.310 | | Etotal =-13110.948 grad(E)=31.403 E(BOND)=2204.615 E(ANGL)=1545.622 | | E(DIHE)=519.404 E(IMPR)=126.303 E(VDW )=1487.999 E(ELEC)=-20299.507 | | E(HARM)=1278.104 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=17.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7589.463 E(kin)=5709.885 temperature=398.080 | | Etotal =-13299.347 grad(E)=31.048 E(BOND)=2202.385 E(ANGL)=1495.476 | | E(DIHE)=517.784 E(IMPR)=118.220 E(VDW )=1467.628 E(ELEC)=-20378.863 | | E(HARM)=1246.649 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=19.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.370 E(kin)=87.508 temperature=6.101 | | Etotal =135.840 grad(E)=0.571 E(BOND)=93.346 E(ANGL)=49.614 | | E(DIHE)=2.181 E(IMPR)=7.250 E(VDW )=35.080 E(ELEC)=93.125 | | E(HARM)=36.318 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=3.562 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7828.840 E(kin)=5578.813 temperature=388.942 | | Etotal =-13407.652 grad(E)=30.697 E(BOND)=2177.650 E(ANGL)=1471.330 | | E(DIHE)=514.547 E(IMPR)=116.470 E(VDW )=1455.677 E(ELEC)=-20385.891 | | E(HARM)=1207.578 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=24.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=810.365 E(kin)=297.622 temperature=20.750 | | Etotal =622.977 grad(E)=1.314 E(BOND)=152.692 E(ANGL)=103.343 | | E(DIHE)=4.623 E(IMPR)=10.239 E(VDW )=57.801 E(ELEC)=229.192 | | E(HARM)=279.137 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=4.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7562.158 E(kin)=6003.385 temperature=418.543 | | Etotal =-13565.543 grad(E)=29.415 E(BOND)=2025.387 E(ANGL)=1438.680 | | E(DIHE)=508.153 E(IMPR)=131.931 E(VDW )=1515.385 E(ELEC)=-20369.294 | | E(HARM)=1159.924 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=15.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7486.952 E(kin)=5767.133 temperature=402.072 | | Etotal =-13254.085 grad(E)=31.110 E(BOND)=2216.737 E(ANGL)=1509.343 | | E(DIHE)=513.263 E(IMPR)=125.292 E(VDW )=1506.931 E(ELEC)=-20394.257 | | E(HARM)=1237.246 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=19.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.644 E(kin)=83.190 temperature=5.800 | | Etotal =97.659 grad(E)=0.790 E(BOND)=109.945 E(ANGL)=52.481 | | E(DIHE)=3.039 E(IMPR)=5.629 E(VDW )=25.458 E(ELEC)=88.440 | | E(HARM)=26.063 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7743.368 E(kin)=5625.893 temperature=392.225 | | Etotal =-13369.261 grad(E)=30.800 E(BOND)=2187.421 E(ANGL)=1480.833 | | E(DIHE)=514.226 E(IMPR)=118.675 E(VDW )=1468.490 E(ELEC)=-20387.983 | | E(HARM)=1214.995 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=23.094 | | 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 200 steps ----------------------- | E(kin)+E(total)=717.620 E(kin)=273.521 temperature=19.069 | | Etotal =545.785 grad(E)=1.218 E(BOND)=144.203 E(ANGL)=94.706 | | E(DIHE)=4.318 E(IMPR)=10.057 E(VDW )=56.217 E(ELEC)=203.385 | | E(HARM)=242.431 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36564 -12.67630 -16.28884 velocity [A/ps] : -0.02947 0.05616 -0.04760 ang. mom. [amu A/ps] : 154399.76740 -46801.59592 152806.78205 kin. ener. [Kcal/mol] : 1.80800 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36564 -12.67630 -16.28884 velocity [A/ps] : -0.00405 -0.03039 -0.08276 ang. mom. [amu A/ps] : 76991.74241 4340.96799 119993.66372 kin. ener. [Kcal/mol] : 2.23987 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36564 -12.67630 -16.28884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7555.020 E(kin)=7170.446 temperature=499.908 | | Etotal =-14725.467 grad(E)=28.886 E(BOND)=2025.387 E(ANGL)=1438.680 | | E(DIHE)=508.153 E(IMPR)=131.931 E(VDW )=1515.385 E(ELEC)=-20369.294 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=15.494 | | 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 652134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4120.349 E(kin)=7043.525 temperature=491.059 | | Etotal =-11163.874 grad(E)=35.008 E(BOND)=2798.149 E(ANGL)=1867.428 | | E(DIHE)=516.466 E(IMPR)=149.002 E(VDW )=1324.085 E(ELEC)=-19549.565 | | E(HARM)=1699.323 E(CDIH)=13.088 E(NCS )=0.000 E(NOE )=18.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5634.521 E(kin)=6606.151 temperature=460.566 | | Etotal =-12240.671 grad(E)=33.302 E(BOND)=2492.768 E(ANGL)=1743.558 | | E(DIHE)=514.787 E(IMPR)=136.587 E(VDW )=1477.434 E(ELEC)=-19997.417 | | E(HARM)=1354.289 E(CDIH)=13.634 E(NCS )=0.000 E(NOE )=23.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1160.242 E(kin)=276.525 temperature=19.279 | | Etotal =1055.673 grad(E)=1.662 E(BOND)=172.425 E(ANGL)=138.817 | | E(DIHE)=2.320 E(IMPR)=13.946 E(VDW )=107.476 E(ELEC)=341.088 | | E(HARM)=572.426 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=4.735 | | 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 651865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4360.491 E(kin)=7183.214 temperature=500.798 | | Etotal =-11543.704 grad(E)=35.699 E(BOND)=2735.560 E(ANGL)=1931.884 | | E(DIHE)=527.258 E(IMPR)=141.662 E(VDW )=1515.810 E(ELEC)=-19919.549 | | E(HARM)=1495.267 E(CDIH)=11.832 E(NCS )=0.000 E(NOE )=16.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4197.954 E(kin)=7218.331 temperature=503.246 | | Etotal =-11416.285 grad(E)=35.096 E(BOND)=2699.441 E(ANGL)=1890.888 | | E(DIHE)=522.783 E(IMPR)=144.381 E(VDW )=1402.443 E(ELEC)=-19641.653 | | E(HARM)=1531.242 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=21.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.258 E(kin)=114.216 temperature=7.963 | | Etotal =156.076 grad(E)=0.866 E(BOND)=103.747 E(ANGL)=68.146 | | E(DIHE)=3.391 E(IMPR)=4.366 E(VDW )=63.752 E(ELEC)=136.256 | | E(HARM)=53.480 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=3.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4916.237 E(kin)=6912.241 temperature=481.906 | | Etotal =-11828.478 grad(E)=34.199 E(BOND)=2596.105 E(ANGL)=1817.223 | | E(DIHE)=518.785 E(IMPR)=140.484 E(VDW )=1439.938 E(ELEC)=-19819.535 | | E(HARM)=1442.766 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=22.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1092.497 E(kin)=372.084 temperature=25.941 | | Etotal =859.829 grad(E)=1.600 E(BOND)=175.856 E(ANGL)=131.846 | | E(DIHE)=4.942 E(IMPR)=11.044 E(VDW )=95.987 E(ELEC)=314.794 | | E(HARM)=416.045 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=4.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4396.242 E(kin)=7049.458 temperature=491.473 | | Etotal =-11445.700 grad(E)=35.207 E(BOND)=2687.353 E(ANGL)=1891.799 | | E(DIHE)=507.733 E(IMPR)=154.146 E(VDW )=1505.933 E(ELEC)=-19777.914 | | E(HARM)=1533.298 E(CDIH)=21.705 E(NCS )=0.000 E(NOE )=30.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4411.854 E(kin)=7172.400 temperature=500.044 | | Etotal =-11584.254 grad(E)=34.803 E(BOND)=2672.908 E(ANGL)=1863.141 | | E(DIHE)=517.940 E(IMPR)=137.557 E(VDW )=1473.702 E(ELEC)=-19813.857 | | E(HARM)=1525.223 E(CDIH)=15.149 E(NCS )=0.000 E(NOE )=23.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.167 E(kin)=99.049 temperature=6.905 | | Etotal =98.177 grad(E)=0.797 E(BOND)=82.156 E(ANGL)=65.369 | | E(DIHE)=4.231 E(IMPR)=7.115 E(VDW )=33.072 E(ELEC)=55.404 | | E(HARM)=20.402 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=3.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4748.110 E(kin)=6998.960 temperature=487.952 | | Etotal =-11747.070 grad(E)=34.401 E(BOND)=2621.706 E(ANGL)=1832.529 | | E(DIHE)=518.503 E(IMPR)=139.508 E(VDW )=1451.193 E(ELEC)=-19817.642 | | E(HARM)=1470.251 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=23.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=923.212 E(kin)=332.579 temperature=23.187 | | Etotal =713.679 grad(E)=1.414 E(BOND)=155.491 E(ANGL)=116.112 | | E(DIHE)=4.733 E(IMPR)=10.004 E(VDW )=82.221 E(ELEC)=259.025 | | E(HARM)=342.119 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=4.336 | | 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 651442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4487.723 E(kin)=7406.660 temperature=516.376 | | Etotal =-11894.383 grad(E)=33.236 E(BOND)=2507.629 E(ANGL)=1756.412 | | E(DIHE)=514.667 E(IMPR)=142.644 E(VDW )=1467.568 E(ELEC)=-19833.648 | | E(HARM)=1512.675 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=24.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4397.425 E(kin)=7194.594 temperature=501.591 | | Etotal =-11592.019 grad(E)=34.702 E(BOND)=2654.731 E(ANGL)=1869.952 | | E(DIHE)=513.193 E(IMPR)=142.904 E(VDW )=1482.926 E(ELEC)=-19835.651 | | E(HARM)=1541.416 E(CDIH)=14.439 E(NCS )=0.000 E(NOE )=24.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.839 E(kin)=91.710 temperature=6.394 | | Etotal =108.092 grad(E)=0.778 E(BOND)=98.783 E(ANGL)=66.030 | | E(DIHE)=3.756 E(IMPR)=7.907 E(VDW )=10.123 E(ELEC)=70.269 | | E(HARM)=19.294 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=3.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4660.438 E(kin)=7047.869 temperature=491.362 | | Etotal =-11708.307 grad(E)=34.476 E(BOND)=2629.962 E(ANGL)=1841.885 | | E(DIHE)=517.176 E(IMPR)=140.357 E(VDW )=1459.126 E(ELEC)=-19822.144 | | E(HARM)=1488.043 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=23.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=814.074 E(kin)=303.703 temperature=21.173 | | Etotal =624.045 grad(E)=1.292 E(BOND)=144.143 E(ANGL)=107.070 | | E(DIHE)=5.061 E(IMPR)=9.636 E(VDW )=72.696 E(ELEC)=227.191 | | E(HARM)=298.038 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=4.127 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.08332 -0.01168 0.04136 ang. mom. [amu A/ps] : -34397.61234-205833.36929 -30772.03942 kin. ener. [Kcal/mol] : 2.52740 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.03932 0.04433 -0.02514 ang. mom. [amu A/ps] : 229259.46934 601.54487 -27529.32809 kin. ener. [Kcal/mol] : 1.19125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 651654 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)=-5226.943 E(kin)=7150.781 temperature=498.537 | | Etotal =-12377.724 grad(E)=32.716 E(BOND)=2507.629 E(ANGL)=1756.412 | | E(DIHE)=1544.001 E(IMPR)=142.644 E(VDW )=1467.568 E(ELEC)=-19833.648 | | E(HARM)=0.000 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=24.310 | | 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 651498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4061.797 E(kin)=7042.449 temperature=490.984 | | Etotal =-11104.246 grad(E)=34.552 E(BOND)=2651.422 E(ANGL)=1983.648 | | E(DIHE)=1442.606 E(IMPR)=166.911 E(VDW )=1134.044 E(ELEC)=-18525.965 | | E(HARM)=0.000 E(CDIH)=16.993 E(NCS )=0.000 E(NOE )=26.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4624.506 E(kin)=7026.272 temperature=489.856 | | Etotal =-11650.778 grad(E)=33.907 E(BOND)=2600.848 E(ANGL)=1904.529 | | E(DIHE)=1478.713 E(IMPR)=156.198 E(VDW )=1434.171 E(ELEC)=-19274.052 | | E(HARM)=0.000 E(CDIH)=19.412 E(NCS )=0.000 E(NOE )=29.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=393.142 E(kin)=90.557 temperature=6.313 | | Etotal =394.610 grad(E)=0.646 E(BOND)=90.561 E(ANGL)=73.764 | | E(DIHE)=29.247 E(IMPR)=7.869 E(VDW )=158.445 E(ELEC)=436.787 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=4.943 | | 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 648244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3348.729 E(kin)=7131.775 temperature=497.211 | | Etotal =-10480.504 grad(E)=35.709 E(BOND)=2599.127 E(ANGL)=2164.731 | | E(DIHE)=1473.742 E(IMPR)=185.598 E(VDW )=531.268 E(ELEC)=-17478.216 | | E(HARM)=0.000 E(CDIH)=18.326 E(NCS )=0.000 E(NOE )=24.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.220 E(kin)=7088.671 temperature=494.206 | | Etotal =-10773.890 grad(E)=34.899 E(BOND)=2674.428 E(ANGL)=2086.539 | | E(DIHE)=1462.901 E(IMPR)=187.292 E(VDW )=800.723 E(ELEC)=-18027.419 | | E(HARM)=0.000 E(CDIH)=16.155 E(NCS )=0.000 E(NOE )=25.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.608 E(kin)=62.408 temperature=4.351 | | Etotal =211.005 grad(E)=0.559 E(BOND)=60.455 E(ANGL)=69.413 | | E(DIHE)=8.255 E(IMPR)=6.974 E(VDW )=166.038 E(ELEC)=291.205 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4154.863 E(kin)=7057.471 temperature=492.031 | | Etotal =-11212.334 grad(E)=34.403 E(BOND)=2637.638 E(ANGL)=1995.534 | | E(DIHE)=1470.807 E(IMPR)=171.745 E(VDW )=1117.447 E(ELEC)=-18650.735 | | E(HARM)=0.000 E(CDIH)=17.784 E(NCS )=0.000 E(NOE )=27.447 | | 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 100 steps ----------------------- | E(kin)+E(total)=564.968 E(kin)=83.792 temperature=5.842 | | Etotal =540.697 grad(E)=0.782 E(BOND)=85.332 E(ANGL)=115.808 | | E(DIHE)=22.897 E(IMPR)=17.233 E(VDW )=355.880 E(ELEC)=725.476 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=4.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2984.624 E(kin)=7088.446 temperature=494.191 | | Etotal =-10073.071 grad(E)=36.319 E(BOND)=2676.535 E(ANGL)=2249.913 | | E(DIHE)=1497.007 E(IMPR)=195.880 E(VDW )=464.928 E(ELEC)=-17187.571 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=18.850 | | 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)=-3175.878 E(kin)=7128.229 temperature=496.964 | | Etotal =-10304.107 grad(E)=35.400 E(BOND)=2715.563 E(ANGL)=2149.133 | | E(DIHE)=1476.115 E(IMPR)=190.559 E(VDW )=442.728 E(ELEC)=-17320.895 | | E(HARM)=0.000 E(CDIH)=18.000 E(NCS )=0.000 E(NOE )=24.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.504 E(kin)=70.487 temperature=4.914 | | Etotal =126.943 grad(E)=0.595 E(BOND)=80.605 E(ANGL)=60.991 | | E(DIHE)=9.899 E(IMPR)=6.833 E(VDW )=29.415 E(ELEC)=93.137 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3828.534 E(kin)=7081.057 temperature=493.676 | | Etotal =-10909.592 grad(E)=34.736 E(BOND)=2663.613 E(ANGL)=2046.734 | | E(DIHE)=1472.577 E(IMPR)=178.016 E(VDW )=892.541 E(ELEC)=-18207.455 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=26.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=655.191 E(kin)=86.310 temperature=6.017 | | Etotal =619.338 grad(E)=0.864 E(BOND)=91.485 E(ANGL)=124.193 | | E(DIHE)=19.709 E(IMPR)=17.094 E(VDW )=431.147 E(ELEC)=864.154 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=4.532 | | 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 634815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3029.909 E(kin)=7198.962 temperature=501.896 | | Etotal =-10228.871 grad(E)=36.027 E(BOND)=2611.678 E(ANGL)=2213.180 | | E(DIHE)=1449.517 E(IMPR)=204.936 E(VDW )=503.287 E(ELEC)=-17269.046 | | E(HARM)=0.000 E(CDIH)=19.357 E(NCS )=0.000 E(NOE )=38.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3023.823 E(kin)=7180.243 temperature=500.591 | | Etotal =-10204.066 grad(E)=35.551 E(BOND)=2737.079 E(ANGL)=2177.918 | | E(DIHE)=1475.837 E(IMPR)=203.269 E(VDW )=462.784 E(ELEC)=-17306.966 | | E(HARM)=0.000 E(CDIH)=20.571 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)=26.583 E(kin)=57.329 temperature=3.997 | | Etotal =62.162 grad(E)=0.466 E(BOND)=67.923 E(ANGL)=45.608 | | E(DIHE)=11.236 E(IMPR)=8.134 E(VDW )=35.248 E(ELEC)=53.903 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=5.233 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3627.357 E(kin)=7105.854 temperature=495.404 | | Etotal =-10733.210 grad(E)=34.940 E(BOND)=2681.980 E(ANGL)=2079.530 | | E(DIHE)=1473.392 E(IMPR)=184.329 E(VDW )=785.102 E(ELEC)=-17982.333 | | E(HARM)=0.000 E(CDIH)=18.535 E(NCS )=0.000 E(NOE )=26.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=665.996 E(kin)=90.848 temperature=6.334 | | Etotal =618.047 grad(E)=0.860 E(BOND)=91.883 E(ANGL)=123.753 | | E(DIHE)=18.025 E(IMPR)=18.849 E(VDW )=417.560 E(ELEC)=844.298 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2878.257 E(kin)=7160.878 temperature=499.240 | | Etotal =-10039.135 grad(E)=35.480 E(BOND)=2618.230 E(ANGL)=2226.924 | | E(DIHE)=1475.052 E(IMPR)=205.736 E(VDW )=460.773 E(ELEC)=-17073.527 | | E(HARM)=0.000 E(CDIH)=11.400 E(NCS )=0.000 E(NOE )=36.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.348 E(kin)=7150.077 temperature=498.487 | | Etotal =-10122.426 grad(E)=35.570 E(BOND)=2739.872 E(ANGL)=2193.878 | | E(DIHE)=1465.437 E(IMPR)=209.435 E(VDW )=466.765 E(ELEC)=-17243.715 | | E(HARM)=0.000 E(CDIH)=15.570 E(NCS )=0.000 E(NOE )=30.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.602 E(kin)=58.338 temperature=4.067 | | Etotal =81.466 grad(E)=0.500 E(BOND)=71.185 E(ANGL)=47.078 | | E(DIHE)=9.103 E(IMPR)=6.006 E(VDW )=40.664 E(ELEC)=83.080 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=4.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3496.355 E(kin)=7114.698 temperature=496.021 | | Etotal =-10611.053 grad(E)=35.066 E(BOND)=2693.558 E(ANGL)=2102.399 | | E(DIHE)=1471.801 E(IMPR)=189.350 E(VDW )=721.434 E(ELEC)=-17834.609 | | E(HARM)=0.000 E(CDIH)=17.942 E(NCS )=0.000 E(NOE )=27.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=651.167 E(kin)=87.156 temperature=6.076 | | Etotal =605.477 grad(E)=0.839 E(BOND)=91.125 E(ANGL)=121.602 | | E(DIHE)=16.930 E(IMPR)=19.806 E(VDW )=395.006 E(ELEC)=811.751 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=5.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2815.216 E(kin)=7224.038 temperature=503.644 | | Etotal =-10039.254 grad(E)=35.468 E(BOND)=2725.749 E(ANGL)=2184.912 | | E(DIHE)=1479.299 E(IMPR)=219.596 E(VDW )=392.748 E(ELEC)=-17095.807 | | E(HARM)=0.000 E(CDIH)=20.032 E(NCS )=0.000 E(NOE )=34.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2870.164 E(kin)=7167.365 temperature=499.693 | | Etotal =-10037.529 grad(E)=35.642 E(BOND)=2738.849 E(ANGL)=2188.244 | | E(DIHE)=1472.319 E(IMPR)=212.726 E(VDW )=436.100 E(ELEC)=-17132.832 | | E(HARM)=0.000 E(CDIH)=18.009 E(NCS )=0.000 E(NOE )=29.055 | | 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)=51.842 E(kin)=68.030 temperature=4.743 | | Etotal =82.126 grad(E)=0.373 E(BOND)=66.373 E(ANGL)=45.369 | | E(DIHE)=6.525 E(IMPR)=5.362 E(VDW )=15.049 E(ELEC)=65.557 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=4.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3391.990 E(kin)=7123.476 temperature=496.633 | | Etotal =-10515.466 grad(E)=35.162 E(BOND)=2701.107 E(ANGL)=2116.707 | | E(DIHE)=1471.887 E(IMPR)=193.246 E(VDW )=673.879 E(ELEC)=-17717.646 | | E(HARM)=0.000 E(CDIH)=17.953 E(NCS )=0.000 E(NOE )=27.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=638.950 E(kin)=86.526 temperature=6.032 | | Etotal =593.558 grad(E)=0.810 E(BOND)=89.100 E(ANGL)=117.001 | | E(DIHE)=15.684 E(IMPR)=20.189 E(VDW )=375.992 E(ELEC)=786.279 | | E(HARM)=0.000 E(CDIH)=4.929 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 621314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2851.789 E(kin)=7246.547 temperature=505.213 | | Etotal =-10098.335 grad(E)=34.986 E(BOND)=2642.415 E(ANGL)=2215.143 | | E(DIHE)=1453.971 E(IMPR)=205.306 E(VDW )=362.813 E(ELEC)=-17013.760 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=28.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2810.170 E(kin)=7175.475 temperature=500.258 | | Etotal =-9985.645 grad(E)=35.638 E(BOND)=2746.656 E(ANGL)=2204.494 | | E(DIHE)=1468.311 E(IMPR)=211.127 E(VDW )=407.412 E(ELEC)=-17069.317 | | E(HARM)=0.000 E(CDIH)=15.878 E(NCS )=0.000 E(NOE )=29.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.130 E(kin)=54.725 temperature=3.815 | | Etotal =61.277 grad(E)=0.440 E(BOND)=66.575 E(ANGL)=44.795 | | E(DIHE)=5.198 E(IMPR)=6.950 E(VDW )=18.910 E(ELEC)=46.741 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3308.873 E(kin)=7130.905 temperature=497.151 | | Etotal =-10439.777 grad(E)=35.230 E(BOND)=2707.614 E(ANGL)=2129.248 | | E(DIHE)=1471.376 E(IMPR)=195.801 E(VDW )=635.812 E(ELEC)=-17625.028 | | E(HARM)=0.000 E(CDIH)=17.657 E(NCS )=0.000 E(NOE )=27.744 | | 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 350 steps ----------------------- | E(kin)+E(total)=625.675 E(kin)=84.712 temperature=5.906 | | Etotal =580.422 grad(E)=0.786 E(BOND)=87.704 E(ANGL)=113.859 | | E(DIHE)=14.706 E(IMPR)=19.885 E(VDW )=360.444 E(ELEC)=762.690 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2800.680 E(kin)=7133.677 temperature=497.344 | | Etotal =-9934.357 grad(E)=35.717 E(BOND)=2738.452 E(ANGL)=2175.559 | | E(DIHE)=1481.441 E(IMPR)=204.838 E(VDW )=409.789 E(ELEC)=-16992.009 | | E(HARM)=0.000 E(CDIH)=19.085 E(NCS )=0.000 E(NOE )=28.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.275 E(kin)=7164.372 temperature=499.484 | | Etotal =-10017.647 grad(E)=35.516 E(BOND)=2720.473 E(ANGL)=2180.741 | | E(DIHE)=1463.230 E(IMPR)=199.308 E(VDW )=376.968 E(ELEC)=-17001.492 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=25.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.988 E(kin)=44.790 temperature=3.123 | | Etotal =53.499 grad(E)=0.355 E(BOND)=65.193 E(ANGL)=34.014 | | E(DIHE)=8.260 E(IMPR)=9.183 E(VDW )=16.878 E(ELEC)=51.692 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=7.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3251.923 E(kin)=7135.088 temperature=497.442 | | Etotal =-10387.011 grad(E)=35.266 E(BOND)=2709.221 E(ANGL)=2135.685 | | E(DIHE)=1470.358 E(IMPR)=196.239 E(VDW )=603.456 E(ELEC)=-17547.086 | | E(HARM)=0.000 E(CDIH)=17.642 E(NCS )=0.000 E(NOE )=27.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=604.395 E(kin)=81.562 temperature=5.686 | | Etotal =560.915 grad(E)=0.752 E(BOND)=85.322 E(ANGL)=108.527 | | E(DIHE)=14.318 E(IMPR)=18.917 E(VDW )=347.913 E(ELEC)=742.862 | | E(HARM)=0.000 E(CDIH)=4.932 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 616991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2727.671 E(kin)=7186.038 temperature=500.995 | | Etotal =-9913.709 grad(E)=35.666 E(BOND)=2786.666 E(ANGL)=2225.504 | | E(DIHE)=1437.611 E(IMPR)=216.433 E(VDW )=512.919 E(ELEC)=-17137.620 | | E(HARM)=0.000 E(CDIH)=17.597 E(NCS )=0.000 E(NOE )=27.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2754.908 E(kin)=7163.878 temperature=499.450 | | Etotal =-9918.785 grad(E)=35.627 E(BOND)=2740.234 E(ANGL)=2199.696 | | E(DIHE)=1456.729 E(IMPR)=207.072 E(VDW )=483.458 E(ELEC)=-17046.002 | | E(HARM)=0.000 E(CDIH)=16.213 E(NCS )=0.000 E(NOE )=23.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.652 E(kin)=43.095 temperature=3.004 | | Etotal =47.995 grad(E)=0.211 E(BOND)=63.726 E(ANGL)=38.991 | | E(DIHE)=11.346 E(IMPR)=8.570 E(VDW )=28.429 E(ELEC)=53.483 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=3.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3196.699 E(kin)=7138.287 temperature=497.665 | | Etotal =-10334.986 grad(E)=35.306 E(BOND)=2712.667 E(ANGL)=2142.797 | | E(DIHE)=1468.844 E(IMPR)=197.443 E(VDW )=590.123 E(ELEC)=-17491.410 | | E(HARM)=0.000 E(CDIH)=17.483 E(NCS )=0.000 E(NOE )=27.068 | | 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 450 steps ----------------------- | E(kin)+E(total)=590.932 E(kin)=78.749 temperature=5.490 | | Etotal =549.160 grad(E)=0.722 E(BOND)=83.769 E(ANGL)=105.086 | | E(DIHE)=14.659 E(IMPR)=18.381 E(VDW )=330.313 E(ELEC)=718.083 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2794.148 E(kin)=7157.224 temperature=498.986 | | Etotal =-9951.372 grad(E)=35.844 E(BOND)=2839.758 E(ANGL)=2147.116 | | E(DIHE)=1462.178 E(IMPR)=220.362 E(VDW )=572.903 E(ELEC)=-17242.418 | | E(HARM)=0.000 E(CDIH)=21.357 E(NCS )=0.000 E(NOE )=27.371 | | 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)=-2823.228 E(kin)=7179.652 temperature=500.549 | | Etotal =-10002.880 grad(E)=35.590 E(BOND)=2730.997 E(ANGL)=2180.608 | | E(DIHE)=1459.491 E(IMPR)=214.461 E(VDW )=543.964 E(ELEC)=-17177.653 | | E(HARM)=0.000 E(CDIH)=16.725 E(NCS )=0.000 E(NOE )=28.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.171 E(kin)=52.948 temperature=3.691 | | Etotal =49.800 grad(E)=0.227 E(BOND)=80.616 E(ANGL)=43.926 | | E(DIHE)=10.718 E(IMPR)=11.382 E(VDW )=16.613 E(ELEC)=53.700 | | E(HARM)=0.000 E(CDIH)=4.502 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3159.352 E(kin)=7142.423 temperature=497.954 | | Etotal =-10301.775 grad(E)=35.334 E(BOND)=2714.500 E(ANGL)=2146.578 | | E(DIHE)=1467.908 E(IMPR)=199.145 E(VDW )=585.507 E(ELEC)=-17460.034 | | E(HARM)=0.000 E(CDIH)=17.407 E(NCS )=0.000 E(NOE )=27.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=571.808 E(kin)=77.561 temperature=5.407 | | Etotal =530.654 grad(E)=0.694 E(BOND)=83.640 E(ANGL)=101.293 | | E(DIHE)=14.586 E(IMPR)=18.523 E(VDW )=313.712 E(ELEC)=687.915 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=5.475 | | 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 613434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2687.190 E(kin)=7148.981 temperature=498.411 | | Etotal =-9836.171 grad(E)=35.457 E(BOND)=2756.001 E(ANGL)=2186.113 | | E(DIHE)=1486.899 E(IMPR)=201.786 E(VDW )=405.176 E(ELEC)=-16930.982 | | E(HARM)=0.000 E(CDIH)=24.078 E(NCS )=0.000 E(NOE )=34.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2769.332 E(kin)=7157.977 temperature=499.038 | | Etotal =-9927.309 grad(E)=35.606 E(BOND)=2726.520 E(ANGL)=2163.411 | | E(DIHE)=1453.629 E(IMPR)=206.090 E(VDW )=438.061 E(ELEC)=-16954.353 | | E(HARM)=0.000 E(CDIH)=18.168 E(NCS )=0.000 E(NOE )=21.165 | | 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)=43.142 E(kin)=39.887 temperature=2.781 | | Etotal =64.847 grad(E)=0.274 E(BOND)=54.040 E(ANGL)=44.529 | | E(DIHE)=12.542 E(IMPR)=6.350 E(VDW )=50.303 E(ELEC)=88.162 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3123.896 E(kin)=7143.837 temperature=498.052 | | Etotal =-10267.733 grad(E)=35.359 E(BOND)=2715.593 E(ANGL)=2148.108 | | E(DIHE)=1466.610 E(IMPR)=199.776 E(VDW )=572.103 E(ELEC)=-17414.063 | | E(HARM)=0.000 E(CDIH)=17.476 E(NCS )=0.000 E(NOE )=26.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=556.759 E(kin)=75.056 temperature=5.233 | | Etotal =517.653 grad(E)=0.671 E(BOND)=81.468 E(ANGL)=97.628 | | E(DIHE)=14.986 E(IMPR)=17.876 E(VDW )=302.482 E(ELEC)=672.344 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=5.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2633.398 E(kin)=7192.012 temperature=501.411 | | Etotal =-9825.410 grad(E)=35.548 E(BOND)=2772.026 E(ANGL)=2199.508 | | E(DIHE)=1465.591 E(IMPR)=223.339 E(VDW )=443.876 E(ELEC)=-16975.126 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=27.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2690.558 E(kin)=7166.447 temperature=499.629 | | Etotal =-9857.004 grad(E)=35.644 E(BOND)=2726.090 E(ANGL)=2207.829 | | E(DIHE)=1469.721 E(IMPR)=212.369 E(VDW )=447.434 E(ELEC)=-16964.284 | | E(HARM)=0.000 E(CDIH)=13.757 E(NCS )=0.000 E(NOE )=30.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.066 E(kin)=41.374 temperature=2.884 | | Etotal =50.452 grad(E)=0.165 E(BOND)=62.056 E(ANGL)=44.461 | | E(DIHE)=13.470 E(IMPR)=6.714 E(VDW )=21.794 E(ELEC)=66.058 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3087.784 E(kin)=7145.721 temperature=498.184 | | Etotal =-10233.505 grad(E)=35.383 E(BOND)=2716.467 E(ANGL)=2153.085 | | E(DIHE)=1466.869 E(IMPR)=200.826 E(VDW )=561.714 E(ELEC)=-17376.582 | | E(HARM)=0.000 E(CDIH)=17.166 E(NCS )=0.000 E(NOE )=26.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=546.406 E(kin)=73.114 temperature=5.097 | | Etotal =508.658 grad(E)=0.649 E(BOND)=80.083 E(ANGL)=95.782 | | E(DIHE)=14.890 E(IMPR)=17.573 E(VDW )=291.714 E(ELEC)=655.891 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=6.011 | | 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 610978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2722.168 E(kin)=7195.721 temperature=501.670 | | Etotal =-9917.889 grad(E)=35.343 E(BOND)=2718.972 E(ANGL)=2144.460 | | E(DIHE)=1482.901 E(IMPR)=209.562 E(VDW )=463.704 E(ELEC)=-16974.714 | | E(HARM)=0.000 E(CDIH)=12.232 E(NCS )=0.000 E(NOE )=24.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2753.991 E(kin)=7182.379 temperature=500.739 | | Etotal =-9936.370 grad(E)=35.527 E(BOND)=2713.421 E(ANGL)=2161.407 | | E(DIHE)=1478.050 E(IMPR)=206.149 E(VDW )=416.081 E(ELEC)=-16959.600 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=30.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.269 E(kin)=61.067 temperature=4.257 | | Etotal =59.397 grad(E)=0.227 E(BOND)=62.823 E(ANGL)=41.583 | | E(DIHE)=5.037 E(IMPR)=5.676 E(VDW )=25.824 E(ELEC)=47.559 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=8.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3062.108 E(kin)=7148.541 temperature=498.380 | | Etotal =-10210.649 grad(E)=35.394 E(BOND)=2716.233 E(ANGL)=2153.725 | | E(DIHE)=1467.729 E(IMPR)=201.235 E(VDW )=550.511 E(ELEC)=-17344.506 | | E(HARM)=0.000 E(CDIH)=17.174 E(NCS )=0.000 E(NOE )=27.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=532.620 E(kin)=72.916 temperature=5.084 | | Etotal =495.350 grad(E)=0.628 E(BOND)=78.894 E(ANGL)=92.771 | | E(DIHE)=14.679 E(IMPR)=17.016 E(VDW )=283.035 E(ELEC)=640.017 | | E(HARM)=0.000 E(CDIH)=5.073 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 610756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2790.988 E(kin)=7167.749 temperature=499.720 | | Etotal =-9958.737 grad(E)=35.754 E(BOND)=2753.062 E(ANGL)=2169.481 | | E(DIHE)=1441.015 E(IMPR)=202.788 E(VDW )=427.841 E(ELEC)=-16984.038 | | E(HARM)=0.000 E(CDIH)=10.930 E(NCS )=0.000 E(NOE )=20.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2734.604 E(kin)=7181.411 temperature=500.672 | | Etotal =-9916.016 grad(E)=35.554 E(BOND)=2720.673 E(ANGL)=2147.988 | | E(DIHE)=1462.484 E(IMPR)=204.103 E(VDW )=491.502 E(ELEC)=-16987.516 | | E(HARM)=0.000 E(CDIH)=18.466 E(NCS )=0.000 E(NOE )=26.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.073 E(kin)=47.144 temperature=3.287 | | Etotal =52.978 grad(E)=0.303 E(BOND)=61.716 E(ANGL)=40.699 | | E(DIHE)=11.749 E(IMPR)=7.134 E(VDW )=41.860 E(ELEC)=64.433 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3038.715 E(kin)=7150.889 temperature=498.544 | | Etotal =-10189.604 grad(E)=35.405 E(BOND)=2716.550 E(ANGL)=2153.315 | | E(DIHE)=1467.355 E(IMPR)=201.440 E(VDW )=546.296 E(ELEC)=-17319.007 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=27.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=520.160 E(kin)=71.884 temperature=5.012 | | Etotal =483.532 grad(E)=0.612 E(BOND)=77.801 E(ANGL)=90.067 | | E(DIHE)=14.553 E(IMPR)=16.524 E(VDW )=273.391 E(ELEC)=623.789 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=6.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2685.122 E(kin)=7134.071 temperature=497.372 | | Etotal =-9819.192 grad(E)=35.898 E(BOND)=2721.156 E(ANGL)=2228.578 | | E(DIHE)=1471.597 E(IMPR)=202.928 E(VDW )=419.973 E(ELEC)=-16902.185 | | E(HARM)=0.000 E(CDIH)=14.215 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.013 E(kin)=7158.821 temperature=499.097 | | Etotal =-9908.835 grad(E)=35.487 E(BOND)=2703.046 E(ANGL)=2185.635 | | E(DIHE)=1454.205 E(IMPR)=197.486 E(VDW )=437.466 E(ELEC)=-16936.129 | | E(HARM)=0.000 E(CDIH)=17.897 E(NCS )=0.000 E(NOE )=31.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.018 E(kin)=49.895 temperature=3.479 | | Etotal =66.223 grad(E)=0.439 E(BOND)=67.323 E(ANGL)=48.459 | | E(DIHE)=11.804 E(IMPR)=11.855 E(VDW )=17.749 E(ELEC)=45.115 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3019.468 E(kin)=7151.418 temperature=498.581 | | Etotal =-10170.886 grad(E)=35.411 E(BOND)=2715.650 E(ANGL)=2155.470 | | E(DIHE)=1466.478 E(IMPR)=201.176 E(VDW )=539.041 E(ELEC)=-17293.482 | | E(HARM)=0.000 E(CDIH)=17.308 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 750 steps ----------------------- | E(kin)+E(total)=507.756 E(kin)=70.660 temperature=4.926 | | Etotal =472.666 grad(E)=0.602 E(BOND)=77.220 E(ANGL)=88.277 | | E(DIHE)=14.755 E(IMPR)=16.284 E(VDW )=265.552 E(ELEC)=610.269 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=6.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2711.824 E(kin)=7215.854 temperature=503.073 | | Etotal =-9927.677 grad(E)=35.509 E(BOND)=2708.785 E(ANGL)=2153.930 | | E(DIHE)=1458.965 E(IMPR)=196.362 E(VDW )=452.061 E(ELEC)=-16942.601 | | E(HARM)=0.000 E(CDIH)=18.026 E(NCS )=0.000 E(NOE )=26.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2676.328 E(kin)=7176.869 temperature=500.355 | | Etotal =-9853.197 grad(E)=35.560 E(BOND)=2699.684 E(ANGL)=2174.175 | | E(DIHE)=1460.753 E(IMPR)=201.249 E(VDW )=420.952 E(ELEC)=-16846.705 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=22.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.030 E(kin)=49.199 temperature=3.430 | | Etotal =58.720 grad(E)=0.384 E(BOND)=56.603 E(ANGL)=46.734 | | E(DIHE)=9.937 E(IMPR)=5.698 E(VDW )=36.525 E(ELEC)=50.752 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=5.488 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2998.022 E(kin)=7153.009 temperature=498.692 | | Etotal =-10151.030 grad(E)=35.420 E(BOND)=2714.652 E(ANGL)=2156.639 | | E(DIHE)=1466.120 E(IMPR)=201.181 E(VDW )=531.661 E(ELEC)=-17265.558 | | E(HARM)=0.000 E(CDIH)=17.130 E(NCS )=0.000 E(NOE )=27.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=498.649 E(kin)=69.785 temperature=4.865 | | Etotal =464.305 grad(E)=0.592 E(BOND)=76.194 E(ANGL)=86.388 | | E(DIHE)=14.567 E(IMPR)=15.831 E(VDW )=258.865 E(ELEC)=600.840 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=6.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2696.956 E(kin)=7142.571 temperature=497.964 | | Etotal =-9839.527 grad(E)=35.455 E(BOND)=2784.623 E(ANGL)=2124.680 | | E(DIHE)=1459.924 E(IMPR)=208.232 E(VDW )=494.658 E(ELEC)=-16950.240 | | E(HARM)=0.000 E(CDIH)=16.375 E(NCS )=0.000 E(NOE )=22.222 | | 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)=-2716.605 E(kin)=7167.917 temperature=499.731 | | Etotal =-9884.522 grad(E)=35.491 E(BOND)=2697.607 E(ANGL)=2168.440 | | E(DIHE)=1471.282 E(IMPR)=209.909 E(VDW )=388.653 E(ELEC)=-16865.161 | | E(HARM)=0.000 E(CDIH)=17.282 E(NCS )=0.000 E(NOE )=27.466 | | 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)=31.496 E(kin)=54.223 temperature=3.780 | | Etotal =62.733 grad(E)=0.410 E(BOND)=72.829 E(ANGL)=35.406 | | E(DIHE)=8.965 E(IMPR)=6.351 E(VDW )=50.487 E(ELEC)=65.082 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2981.468 E(kin)=7153.885 temperature=498.753 | | Etotal =-10135.353 grad(E)=35.424 E(BOND)=2713.649 E(ANGL)=2157.333 | | E(DIHE)=1466.424 E(IMPR)=201.694 E(VDW )=523.248 E(ELEC)=-17242.005 | | E(HARM)=0.000 E(CDIH)=17.139 E(NCS )=0.000 E(NOE )=27.163 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=488.331 E(kin)=69.056 temperature=4.814 | | Etotal =455.041 grad(E)=0.583 E(BOND)=76.106 E(ANGL)=84.293 | | E(DIHE)=14.350 E(IMPR)=15.572 E(VDW )=253.676 E(ELEC)=590.676 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=6.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2783.152 E(kin)=7175.769 temperature=500.279 | | Etotal =-9958.921 grad(E)=35.042 E(BOND)=2673.481 E(ANGL)=2216.352 | | E(DIHE)=1456.720 E(IMPR)=197.398 E(VDW )=501.898 E(ELEC)=-17051.304 | | E(HARM)=0.000 E(CDIH)=18.692 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2774.479 E(kin)=7181.483 temperature=500.677 | | Etotal =-9955.962 grad(E)=35.419 E(BOND)=2696.785 E(ANGL)=2171.257 | | E(DIHE)=1462.347 E(IMPR)=195.746 E(VDW )=476.460 E(ELEC)=-16998.655 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=26.267 | | 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)=46.426 E(kin)=60.307 temperature=4.204 | | Etotal =67.494 grad(E)=0.358 E(BOND)=54.703 E(ANGL)=37.516 | | E(DIHE)=11.769 E(IMPR)=5.675 E(VDW )=21.110 E(ELEC)=45.712 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2969.968 E(kin)=7155.419 temperature=498.860 | | Etotal =-10125.387 grad(E)=35.424 E(BOND)=2712.712 E(ANGL)=2158.107 | | E(DIHE)=1466.197 E(IMPR)=201.364 E(VDW )=520.649 E(ELEC)=-17228.486 | | E(HARM)=0.000 E(CDIH)=16.956 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=477.061 E(kin)=68.890 temperature=4.803 | | Etotal =444.410 grad(E)=0.573 E(BOND)=75.176 E(ANGL)=82.455 | | E(DIHE)=14.249 E(IMPR)=15.253 E(VDW )=246.811 E(ELEC)=576.834 | | E(HARM)=0.000 E(CDIH)=5.072 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 | ------------------------------------------------------------------------------- NBONDS: found 611432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2734.408 E(kin)=7175.525 temperature=500.262 | | Etotal =-9909.933 grad(E)=35.241 E(BOND)=2678.798 E(ANGL)=2115.752 | | E(DIHE)=1472.205 E(IMPR)=218.179 E(VDW )=424.556 E(ELEC)=-16860.178 | | E(HARM)=0.000 E(CDIH)=10.401 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2766.187 E(kin)=7166.599 temperature=499.639 | | Etotal =-9932.786 grad(E)=35.438 E(BOND)=2693.370 E(ANGL)=2179.167 | | E(DIHE)=1457.856 E(IMPR)=203.246 E(VDW )=431.583 E(ELEC)=-16939.176 | | E(HARM)=0.000 E(CDIH)=12.742 E(NCS )=0.000 E(NOE )=28.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.456 E(kin)=52.557 temperature=3.664 | | Etotal =57.540 grad(E)=0.367 E(BOND)=49.168 E(ANGL)=42.060 | | E(DIHE)=8.279 E(IMPR)=8.291 E(VDW )=27.556 E(ELEC)=54.179 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2959.243 E(kin)=7156.007 temperature=498.901 | | Etotal =-10115.250 grad(E)=35.425 E(BOND)=2711.694 E(ANGL)=2159.215 | | E(DIHE)=1465.758 E(IMPR)=201.463 E(VDW )=515.961 E(ELEC)=-17213.259 | | E(HARM)=0.000 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=27.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=466.592 E(kin)=68.174 temperature=4.753 | | Etotal =434.890 grad(E)=0.564 E(BOND)=74.161 E(ANGL)=80.971 | | E(DIHE)=14.122 E(IMPR)=14.973 E(VDW )=241.133 E(ELEC)=565.290 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=6.091 | | 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 612843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2757.471 E(kin)=7181.348 temperature=500.668 | | Etotal =-9938.820 grad(E)=35.729 E(BOND)=2606.018 E(ANGL)=2183.476 | | E(DIHE)=1464.519 E(IMPR)=213.693 E(VDW )=433.917 E(ELEC)=-16872.450 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=23.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2721.751 E(kin)=7176.372 temperature=500.321 | | Etotal =-9898.123 grad(E)=35.487 E(BOND)=2687.062 E(ANGL)=2170.167 | | E(DIHE)=1459.504 E(IMPR)=210.876 E(VDW )=386.806 E(ELEC)=-16856.527 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=28.062 | | 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)=25.817 E(kin)=55.988 temperature=3.903 | | Etotal =62.957 grad(E)=0.448 E(BOND)=55.407 E(ANGL)=46.033 | | E(DIHE)=8.214 E(IMPR)=3.911 E(VDW )=40.878 E(ELEC)=52.764 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=7.151 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2947.368 E(kin)=7157.025 temperature=498.972 | | Etotal =-10104.394 grad(E)=35.428 E(BOND)=2710.463 E(ANGL)=2159.763 | | E(DIHE)=1465.446 E(IMPR)=201.934 E(VDW )=509.504 E(ELEC)=-17195.422 | | E(HARM)=0.000 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=27.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=457.750 E(kin)=67.762 temperature=4.724 | | Etotal =426.744 grad(E)=0.559 E(BOND)=73.534 E(ANGL)=79.625 | | E(DIHE)=13.953 E(IMPR)=14.764 E(VDW )=236.884 E(ELEC)=556.561 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2675.487 E(kin)=7136.945 temperature=497.572 | | Etotal =-9812.432 grad(E)=35.908 E(BOND)=2612.023 E(ANGL)=2237.664 | | E(DIHE)=1458.259 E(IMPR)=208.632 E(VDW )=453.047 E(ELEC)=-16827.719 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=32.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.932 E(kin)=7161.471 temperature=499.282 | | Etotal =-9875.404 grad(E)=35.496 E(BOND)=2696.704 E(ANGL)=2178.629 | | E(DIHE)=1463.733 E(IMPR)=208.741 E(VDW )=466.722 E(ELEC)=-16927.050 | | E(HARM)=0.000 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=20.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.688 E(kin)=51.553 temperature=3.594 | | Etotal =54.568 grad(E)=0.431 E(BOND)=59.412 E(ANGL)=36.159 | | E(DIHE)=4.679 E(IMPR)=3.111 E(VDW )=13.916 E(ELEC)=40.799 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=4.485 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2936.252 E(kin)=7157.237 temperature=498.987 | | Etotal =-10093.489 grad(E)=35.431 E(BOND)=2709.808 E(ANGL)=2160.661 | | E(DIHE)=1465.364 E(IMPR)=202.258 E(VDW )=507.466 E(ELEC)=-17182.643 | | E(HARM)=0.000 E(CDIH)=16.691 E(NCS )=0.000 E(NOE )=26.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=449.496 E(kin)=67.086 temperature=4.677 | | Etotal =419.474 grad(E)=0.554 E(BOND)=72.982 E(ANGL)=78.209 | | E(DIHE)=13.660 E(IMPR)=14.496 E(VDW )=231.374 E(ELEC)=546.219 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2734.915 E(kin)=7202.464 temperature=502.140 | | Etotal =-9937.379 grad(E)=35.755 E(BOND)=2627.599 E(ANGL)=2146.323 | | E(DIHE)=1432.511 E(IMPR)=213.335 E(VDW )=430.739 E(ELEC)=-16841.018 | | E(HARM)=0.000 E(CDIH)=20.284 E(NCS )=0.000 E(NOE )=32.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.860 E(kin)=7181.303 temperature=500.664 | | Etotal =-9882.163 grad(E)=35.521 E(BOND)=2704.827 E(ANGL)=2166.440 | | E(DIHE)=1448.301 E(IMPR)=204.812 E(VDW )=375.584 E(ELEC)=-16830.384 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=31.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.079 E(kin)=37.405 temperature=2.608 | | Etotal =46.546 grad(E)=0.224 E(BOND)=63.020 E(ANGL)=26.177 | | E(DIHE)=13.745 E(IMPR)=7.652 E(VDW )=41.037 E(ELEC)=56.866 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=6.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2925.553 E(kin)=7158.331 temperature=499.063 | | Etotal =-10083.884 grad(E)=35.435 E(BOND)=2709.581 E(ANGL)=2160.924 | | E(DIHE)=1464.589 E(IMPR)=202.374 E(VDW )=501.472 E(ELEC)=-17166.631 | | E(HARM)=0.000 E(CDIH)=16.706 E(NCS )=0.000 E(NOE )=27.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=441.928 E(kin)=66.217 temperature=4.616 | | Etotal =412.306 grad(E)=0.543 E(BOND)=72.566 E(ANGL)=76.624 | | E(DIHE)=14.119 E(IMPR)=14.267 E(VDW )=227.886 E(ELEC)=538.817 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=6.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2748.740 E(kin)=7219.832 temperature=503.351 | | Etotal =-9968.571 grad(E)=35.562 E(BOND)=2656.526 E(ANGL)=2178.872 | | E(DIHE)=1420.578 E(IMPR)=201.689 E(VDW )=492.276 E(ELEC)=-16954.977 | | E(HARM)=0.000 E(CDIH)=18.932 E(NCS )=0.000 E(NOE )=17.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.850 E(kin)=7173.893 temperature=500.148 | | Etotal =-9897.744 grad(E)=35.495 E(BOND)=2698.812 E(ANGL)=2179.564 | | E(DIHE)=1435.662 E(IMPR)=209.561 E(VDW )=487.475 E(ELEC)=-16955.298 | | E(HARM)=0.000 E(CDIH)=18.281 E(NCS )=0.000 E(NOE )=28.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.771 E(kin)=45.443 temperature=3.168 | | Etotal =48.648 grad(E)=0.273 E(BOND)=54.432 E(ANGL)=43.272 | | E(DIHE)=8.308 E(IMPR)=6.657 E(VDW )=37.050 E(ELEC)=69.302 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=4.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2916.783 E(kin)=7159.008 temperature=499.110 | | Etotal =-10075.791 grad(E)=35.438 E(BOND)=2709.113 E(ANGL)=2161.734 | | E(DIHE)=1463.331 E(IMPR)=202.686 E(VDW )=500.863 E(ELEC)=-17157.443 | | E(HARM)=0.000 E(CDIH)=16.774 E(NCS )=0.000 E(NOE )=27.150 | | 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 1150 steps ----------------------- | E(kin)+E(total)=434.187 E(kin)=65.528 temperature=4.568 | | Etotal =405.153 grad(E)=0.535 E(BOND)=71.907 E(ANGL)=75.576 | | E(DIHE)=15.115 E(IMPR)=14.098 E(VDW )=223.029 E(ELEC)=528.931 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2745.348 E(kin)=7038.761 temperature=490.727 | | Etotal =-9784.109 grad(E)=36.189 E(BOND)=2772.976 E(ANGL)=2173.296 | | E(DIHE)=1449.330 E(IMPR)=209.737 E(VDW )=429.587 E(ELEC)=-16869.067 | | E(HARM)=0.000 E(CDIH)=28.946 E(NCS )=0.000 E(NOE )=21.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2782.139 E(kin)=7167.291 temperature=499.688 | | Etotal =-9949.430 grad(E)=35.450 E(BOND)=2687.715 E(ANGL)=2156.690 | | E(DIHE)=1433.245 E(IMPR)=204.212 E(VDW )=456.251 E(ELEC)=-16928.318 | | E(HARM)=0.000 E(CDIH)=16.561 E(NCS )=0.000 E(NOE )=24.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.820 E(kin)=42.113 temperature=2.936 | | Etotal =48.199 grad(E)=0.240 E(BOND)=53.417 E(ANGL)=27.906 | | E(DIHE)=8.744 E(IMPR)=12.580 E(VDW )=14.125 E(ELEC)=46.452 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2911.173 E(kin)=7159.353 temperature=499.134 | | Etotal =-10070.526 grad(E)=35.438 E(BOND)=2708.221 E(ANGL)=2161.524 | | E(DIHE)=1462.077 E(IMPR)=202.750 E(VDW )=499.004 E(ELEC)=-17147.896 | | E(HARM)=0.000 E(CDIH)=16.765 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 1200 steps ----------------------- | E(kin)+E(total)=425.917 E(kin)=64.743 temperature=4.514 | | Etotal =397.547 grad(E)=0.526 E(BOND)=71.360 E(ANGL)=74.211 | | E(DIHE)=16.071 E(IMPR)=14.042 E(VDW )=218.534 E(ELEC)=519.901 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=6.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2774.106 E(kin)=7226.936 temperature=503.846 | | Etotal =-10001.042 grad(E)=34.962 E(BOND)=2618.054 E(ANGL)=2086.968 | | E(DIHE)=1460.096 E(IMPR)=215.042 E(VDW )=458.541 E(ELEC)=-16883.031 | | E(HARM)=0.000 E(CDIH)=17.743 E(NCS )=0.000 E(NOE )=25.546 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2770.443 E(kin)=7178.086 temperature=500.440 | | Etotal =-9948.529 grad(E)=35.416 E(BOND)=2677.896 E(ANGL)=2139.158 | | E(DIHE)=1457.573 E(IMPR)=204.562 E(VDW )=467.486 E(ELEC)=-16933.587 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=22.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.682 E(kin)=51.436 temperature=3.586 | | Etotal =58.163 grad(E)=0.441 E(BOND)=53.914 E(ANGL)=39.774 | | E(DIHE)=8.586 E(IMPR)=8.220 E(VDW )=21.707 E(ELEC)=54.584 | | E(HARM)=0.000 E(CDIH)=4.182 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 1250 steps ----------------------------- | E(kin)+E(total)=-2905.544 E(kin)=7160.102 temperature=499.186 | | Etotal =-10065.646 grad(E)=35.437 E(BOND)=2707.008 E(ANGL)=2160.630 | | E(DIHE)=1461.897 E(IMPR)=202.822 E(VDW )=497.744 E(ELEC)=-17139.323 | | E(HARM)=0.000 E(CDIH)=16.732 E(NCS )=0.000 E(NOE )=26.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=418.264 E(kin)=64.368 temperature=4.488 | | Etotal =390.421 grad(E)=0.523 E(BOND)=70.994 E(ANGL)=73.276 | | E(DIHE)=15.864 E(IMPR)=13.860 E(VDW )=214.252 E(ELEC)=511.241 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2867.675 E(kin)=7192.390 temperature=501.437 | | Etotal =-10060.065 grad(E)=35.113 E(BOND)=2664.766 E(ANGL)=2046.159 | | E(DIHE)=1447.400 E(IMPR)=211.030 E(VDW )=451.826 E(ELEC)=-16913.169 | | E(HARM)=0.000 E(CDIH)=14.204 E(NCS )=0.000 E(NOE )=17.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2768.788 E(kin)=7182.913 temperature=500.777 | | Etotal =-9951.701 grad(E)=35.437 E(BOND)=2667.806 E(ANGL)=2147.416 | | E(DIHE)=1456.976 E(IMPR)=211.026 E(VDW )=423.340 E(ELEC)=-16898.337 | | E(HARM)=0.000 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=22.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.589 E(kin)=51.526 temperature=3.592 | | Etotal =69.796 grad(E)=0.350 E(BOND)=72.048 E(ANGL)=51.052 | | E(DIHE)=8.487 E(IMPR)=3.322 E(VDW )=38.839 E(ELEC)=41.431 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=3.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2900.284 E(kin)=7160.979 temperature=499.248 | | Etotal =-10061.263 grad(E)=35.437 E(BOND)=2705.501 E(ANGL)=2160.121 | | E(DIHE)=1461.708 E(IMPR)=203.138 E(VDW )=494.882 E(ELEC)=-17130.055 | | E(HARM)=0.000 E(CDIH)=16.746 E(NCS )=0.000 E(NOE )=26.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=411.043 E(kin)=64.072 temperature=4.467 | | Etotal =383.711 grad(E)=0.517 E(BOND)=71.434 E(ANGL)=72.592 | | E(DIHE)=15.673 E(IMPR)=13.698 E(VDW )=210.715 E(ELEC)=503.516 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2821.034 E(kin)=7188.834 temperature=501.189 | | Etotal =-10009.868 grad(E)=34.960 E(BOND)=2555.121 E(ANGL)=2143.799 | | E(DIHE)=1422.629 E(IMPR)=219.676 E(VDW )=548.529 E(ELEC)=-16947.106 | | E(HARM)=0.000 E(CDIH)=18.568 E(NCS )=0.000 E(NOE )=28.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2830.883 E(kin)=7164.961 temperature=499.525 | | Etotal =-9995.844 grad(E)=35.320 E(BOND)=2658.937 E(ANGL)=2128.973 | | E(DIHE)=1436.313 E(IMPR)=216.405 E(VDW )=531.840 E(ELEC)=-17011.042 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=24.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.101 E(kin)=50.809 temperature=3.542 | | Etotal =51.876 grad(E)=0.396 E(BOND)=61.650 E(ANGL)=45.388 | | E(DIHE)=10.701 E(IMPR)=7.656 E(VDW )=37.731 E(ELEC)=43.887 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2897.713 E(kin)=7161.127 temperature=499.258 | | Etotal =-10058.840 grad(E)=35.433 E(BOND)=2703.776 E(ANGL)=2158.968 | | E(DIHE)=1460.767 E(IMPR)=203.629 E(VDW )=496.251 E(ELEC)=-17125.647 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=26.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=403.586 E(kin)=63.635 temperature=4.436 | | Etotal =376.873 grad(E)=0.513 E(BOND)=71.638 E(ANGL)=72.009 | | E(DIHE)=16.242 E(IMPR)=13.753 E(VDW )=207.022 E(ELEC)=494.687 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=6.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2684.153 E(kin)=7138.929 temperature=497.710 | | Etotal =-9823.083 grad(E)=36.072 E(BOND)=2752.555 E(ANGL)=2061.949 | | E(DIHE)=1447.352 E(IMPR)=214.232 E(VDW )=427.408 E(ELEC)=-16761.501 | | E(HARM)=0.000 E(CDIH)=9.745 E(NCS )=0.000 E(NOE )=25.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2771.442 E(kin)=7157.814 temperature=499.027 | | Etotal =-9929.256 grad(E)=35.362 E(BOND)=2656.799 E(ANGL)=2115.119 | | E(DIHE)=1444.405 E(IMPR)=217.651 E(VDW )=503.900 E(ELEC)=-16904.806 | | E(HARM)=0.000 E(CDIH)=14.971 E(NCS )=0.000 E(NOE )=22.705 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.177 E(kin)=62.673 temperature=4.369 | | Etotal =90.715 grad(E)=0.472 E(BOND)=61.880 E(ANGL)=44.037 | | E(DIHE)=11.631 E(IMPR)=6.297 E(VDW )=55.615 E(ELEC)=100.637 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=2.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2893.204 E(kin)=7161.009 temperature=499.250 | | Etotal =-10054.212 grad(E)=35.430 E(BOND)=2702.098 E(ANGL)=2157.402 | | E(DIHE)=1460.183 E(IMPR)=204.130 E(VDW )=496.524 E(ELEC)=-17117.760 | | E(HARM)=0.000 E(CDIH)=16.723 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 1400 steps ----------------------- | E(kin)+E(total)=397.185 E(kin)=63.604 temperature=4.434 | | Etotal =371.258 grad(E)=0.512 E(BOND)=71.843 E(ANGL)=71.663 | | E(DIHE)=16.384 E(IMPR)=13.805 E(VDW )=203.568 E(ELEC)=487.870 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2687.690 E(kin)=7176.988 temperature=500.364 | | Etotal =-9864.678 grad(E)=35.639 E(BOND)=2649.817 E(ANGL)=2160.196 | | E(DIHE)=1433.517 E(IMPR)=216.809 E(VDW )=393.783 E(ELEC)=-16770.646 | | E(HARM)=0.000 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=37.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.596 E(kin)=7171.604 temperature=499.988 | | Etotal =-9851.200 grad(E)=35.441 E(BOND)=2661.166 E(ANGL)=2104.339 | | E(DIHE)=1434.588 E(IMPR)=215.530 E(VDW )=393.344 E(ELEC)=-16705.937 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=29.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.453 E(kin)=50.757 temperature=3.539 | | Etotal =53.545 grad(E)=0.376 E(BOND)=53.718 E(ANGL)=47.057 | | E(DIHE)=8.675 E(IMPR)=6.870 E(VDW )=25.747 E(ELEC)=49.426 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2885.838 E(kin)=7161.374 temperature=499.275 | | Etotal =-10047.212 grad(E)=35.431 E(BOND)=2700.687 E(ANGL)=2155.572 | | E(DIHE)=1459.300 E(IMPR)=204.523 E(VDW )=492.966 E(ELEC)=-17103.559 | | E(HARM)=0.000 E(CDIH)=16.710 E(NCS )=0.000 E(NOE )=26.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=392.233 E(kin)=63.234 temperature=4.409 | | Etotal =366.812 grad(E)=0.508 E(BOND)=71.685 E(ANGL)=71.615 | | E(DIHE)=16.840 E(IMPR)=13.782 E(VDW )=200.968 E(ELEC)=485.325 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=6.042 | | 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 622222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2758.719 E(kin)=7126.994 temperature=496.878 | | Etotal =-9885.712 grad(E)=35.406 E(BOND)=2733.861 E(ANGL)=2142.313 | | E(DIHE)=1444.336 E(IMPR)=223.958 E(VDW )=322.972 E(ELEC)=-16798.998 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=29.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2720.979 E(kin)=7179.798 temperature=500.560 | | Etotal =-9900.778 grad(E)=35.391 E(BOND)=2657.574 E(ANGL)=2172.186 | | E(DIHE)=1451.938 E(IMPR)=225.287 E(VDW )=323.628 E(ELEC)=-16776.290 | | E(HARM)=0.000 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=30.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.129 E(kin)=48.433 temperature=3.377 | | Etotal =50.920 grad(E)=0.303 E(BOND)=44.196 E(ANGL)=34.578 | | E(DIHE)=8.340 E(IMPR)=7.174 E(VDW )=35.698 E(ELEC)=40.919 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2880.343 E(kin)=7161.988 temperature=499.318 | | Etotal =-10042.331 grad(E)=35.429 E(BOND)=2699.250 E(ANGL)=2156.126 | | E(DIHE)=1459.055 E(IMPR)=205.215 E(VDW )=487.321 E(ELEC)=-17092.650 | | E(HARM)=0.000 E(CDIH)=16.647 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 1500 steps ----------------------- | E(kin)+E(total)=386.794 E(kin)=62.884 temperature=4.384 | | Etotal =361.722 grad(E)=0.503 E(BOND)=71.361 E(ANGL)=70.756 | | E(DIHE)=16.679 E(IMPR)=14.115 E(VDW )=200.021 E(ELEC)=480.828 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2603.291 E(kin)=7246.684 temperature=505.223 | | Etotal =-9849.975 grad(E)=35.129 E(BOND)=2669.157 E(ANGL)=2065.210 | | E(DIHE)=1432.125 E(IMPR)=231.836 E(VDW )=435.336 E(ELEC)=-16743.119 | | E(HARM)=0.000 E(CDIH)=23.719 E(NCS )=0.000 E(NOE )=35.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2607.941 E(kin)=7154.699 temperature=498.810 | | Etotal =-9762.640 grad(E)=35.569 E(BOND)=2679.806 E(ANGL)=2148.473 | | E(DIHE)=1443.974 E(IMPR)=220.275 E(VDW )=383.085 E(ELEC)=-16681.786 | | E(HARM)=0.000 E(CDIH)=16.568 E(NCS )=0.000 E(NOE )=26.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.069 E(kin)=49.649 temperature=3.461 | | Etotal =66.363 grad(E)=0.209 E(BOND)=54.916 E(ANGL)=48.830 | | E(DIHE)=8.555 E(IMPR)=10.704 E(VDW )=24.351 E(ELEC)=67.428 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2871.556 E(kin)=7161.753 temperature=499.301 | | Etotal =-10033.308 grad(E)=35.434 E(BOND)=2698.623 E(ANGL)=2155.879 | | E(DIHE)=1458.568 E(IMPR)=205.701 E(VDW )=483.959 E(ELEC)=-17079.396 | | E(HARM)=0.000 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=26.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=383.754 E(kin)=62.514 temperature=4.358 | | Etotal =359.453 grad(E)=0.497 E(BOND)=70.974 E(ANGL)=70.169 | | E(DIHE)=16.694 E(IMPR)=14.268 E(VDW )=197.677 E(ELEC)=478.701 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=5.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2699.114 E(kin)=7191.930 temperature=501.405 | | Etotal =-9891.044 grad(E)=35.606 E(BOND)=2690.086 E(ANGL)=2192.533 | | E(DIHE)=1434.547 E(IMPR)=216.490 E(VDW )=420.154 E(ELEC)=-16891.372 | | E(HARM)=0.000 E(CDIH)=12.443 E(NCS )=0.000 E(NOE )=34.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2589.050 E(kin)=7183.184 temperature=500.796 | | Etotal =-9772.234 grad(E)=35.654 E(BOND)=2676.822 E(ANGL)=2138.417 | | E(DIHE)=1439.865 E(IMPR)=222.910 E(VDW )=443.593 E(ELEC)=-16744.509 | | E(HARM)=0.000 E(CDIH)=15.236 E(NCS )=0.000 E(NOE )=35.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.930 E(kin)=48.622 temperature=3.390 | | Etotal =74.476 grad(E)=0.197 E(BOND)=43.556 E(ANGL)=31.244 | | E(DIHE)=9.379 E(IMPR)=10.389 E(VDW )=33.979 E(ELEC)=90.353 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2862.727 E(kin)=7162.423 temperature=499.348 | | Etotal =-10025.150 grad(E)=35.441 E(BOND)=2697.941 E(ANGL)=2155.333 | | E(DIHE)=1457.984 E(IMPR)=206.239 E(VDW )=482.697 E(ELEC)=-17068.931 | | E(HARM)=0.000 E(CDIH)=16.601 E(NCS )=0.000 E(NOE )=26.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=380.982 E(kin)=62.238 temperature=4.339 | | Etotal =356.939 grad(E)=0.491 E(BOND)=70.381 E(ANGL)=69.351 | | E(DIHE)=16.832 E(IMPR)=14.476 E(VDW )=194.783 E(ELEC)=475.019 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2688.162 E(kin)=7091.756 temperature=494.421 | | Etotal =-9779.918 grad(E)=35.940 E(BOND)=2711.092 E(ANGL)=2162.560 | | E(DIHE)=1439.500 E(IMPR)=199.187 E(VDW )=408.356 E(ELEC)=-16743.654 | | E(HARM)=0.000 E(CDIH)=17.381 E(NCS )=0.000 E(NOE )=25.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.049 E(kin)=7168.384 temperature=499.764 | | Etotal =-9814.433 grad(E)=35.604 E(BOND)=2674.390 E(ANGL)=2143.101 | | E(DIHE)=1434.572 E(IMPR)=211.036 E(VDW )=425.721 E(ELEC)=-16750.903 | | E(HARM)=0.000 E(CDIH)=15.719 E(NCS )=0.000 E(NOE )=31.931 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.190 E(kin)=49.628 temperature=3.460 | | Etotal =58.458 grad(E)=0.224 E(BOND)=49.676 E(ANGL)=40.800 | | E(DIHE)=10.559 E(IMPR)=6.591 E(VDW )=34.413 E(ELEC)=59.843 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2856.161 E(kin)=7162.603 temperature=499.361 | | Etotal =-10018.765 grad(E)=35.446 E(BOND)=2697.228 E(ANGL)=2154.962 | | E(DIHE)=1457.275 E(IMPR)=206.384 E(VDW )=480.971 E(ELEC)=-17059.294 | | E(HARM)=0.000 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=27.136 | | 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 1650 steps ----------------------- | E(kin)+E(total)=377.071 E(kin)=61.902 temperature=4.316 | | Etotal =353.487 grad(E)=0.486 E(BOND)=69.961 E(ANGL)=68.692 | | E(DIHE)=17.153 E(IMPR)=14.325 E(VDW )=192.151 E(ELEC)=471.048 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=6.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2601.439 E(kin)=7114.179 temperature=495.985 | | Etotal =-9715.618 grad(E)=36.116 E(BOND)=2711.971 E(ANGL)=2155.075 | | E(DIHE)=1440.063 E(IMPR)=192.785 E(VDW )=438.547 E(ELEC)=-16693.739 | | E(HARM)=0.000 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=25.306 | | 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)=-2642.538 E(kin)=7162.621 temperature=499.362 | | Etotal =-9805.159 grad(E)=35.623 E(BOND)=2668.093 E(ANGL)=2111.904 | | E(DIHE)=1437.442 E(IMPR)=191.737 E(VDW )=372.267 E(ELEC)=-16636.191 | | E(HARM)=0.000 E(CDIH)=16.754 E(NCS )=0.000 E(NOE )=32.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.603 E(kin)=53.738 temperature=3.747 | | Etotal =63.541 grad(E)=0.383 E(BOND)=56.127 E(ANGL)=33.920 | | E(DIHE)=6.823 E(IMPR)=9.585 E(VDW )=42.786 E(ELEC)=42.592 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=6.664 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2849.878 E(kin)=7162.604 temperature=499.361 | | Etotal =-10012.482 grad(E)=35.451 E(BOND)=2696.371 E(ANGL)=2153.696 | | E(DIHE)=1456.691 E(IMPR)=205.954 E(VDW )=477.774 E(ELEC)=-17046.850 | | E(HARM)=0.000 E(CDIH)=16.579 E(NCS )=0.000 E(NOE )=27.303 | | 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 1700 steps ----------------------- | E(kin)+E(total)=373.283 E(kin)=61.678 temperature=4.300 | | Etotal =350.285 grad(E)=0.485 E(BOND)=69.767 E(ANGL)=68.313 | | E(DIHE)=17.267 E(IMPR)=14.422 E(VDW )=190.334 E(ELEC)=469.600 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=6.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2701.209 E(kin)=7103.734 temperature=495.257 | | Etotal =-9804.943 grad(E)=35.836 E(BOND)=2725.959 E(ANGL)=2092.580 | | E(DIHE)=1443.644 E(IMPR)=218.862 E(VDW )=350.632 E(ELEC)=-16683.301 | | E(HARM)=0.000 E(CDIH)=23.634 E(NCS )=0.000 E(NOE )=23.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.803 E(kin)=7183.758 temperature=500.836 | | Etotal =-9831.560 grad(E)=35.563 E(BOND)=2662.294 E(ANGL)=2127.784 | | E(DIHE)=1440.925 E(IMPR)=204.636 E(VDW )=381.175 E(ELEC)=-16689.031 | | E(HARM)=0.000 E(CDIH)=16.527 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.435 E(kin)=50.463 temperature=3.518 | | Etotal =78.924 grad(E)=0.323 E(BOND)=47.392 E(ANGL)=46.212 | | E(DIHE)=5.863 E(IMPR)=5.610 E(VDW )=66.388 E(ELEC)=44.698 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=2.114 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2844.105 E(kin)=7163.208 temperature=499.403 | | Etotal =-10007.313 grad(E)=35.454 E(BOND)=2695.397 E(ANGL)=2152.956 | | E(DIHE)=1456.241 E(IMPR)=205.916 E(VDW )=475.014 E(ELEC)=-17036.626 | | E(HARM)=0.000 E(CDIH)=16.578 E(NCS )=0.000 E(NOE )=27.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=369.605 E(kin)=61.487 temperature=4.287 | | Etotal =346.814 grad(E)=0.481 E(BOND)=69.460 E(ANGL)=67.919 | | E(DIHE)=17.249 E(IMPR)=14.248 E(VDW )=188.619 E(ELEC)=466.727 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2566.680 E(kin)=7200.913 temperature=502.032 | | Etotal =-9767.594 grad(E)=35.396 E(BOND)=2657.208 E(ANGL)=2107.548 | | E(DIHE)=1443.990 E(IMPR)=212.539 E(VDW )=401.447 E(ELEC)=-16620.062 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=19.781 | | 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)=-2609.219 E(kin)=7157.153 temperature=498.981 | | Etotal =-9766.371 grad(E)=35.568 E(BOND)=2661.334 E(ANGL)=2135.297 | | E(DIHE)=1449.673 E(IMPR)=215.555 E(VDW )=356.978 E(ELEC)=-16620.254 | | E(HARM)=0.000 E(CDIH)=13.535 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.656 E(kin)=45.341 temperature=3.161 | | Etotal =56.098 grad(E)=0.344 E(BOND)=57.126 E(ANGL)=34.614 | | E(DIHE)=8.789 E(IMPR)=6.950 E(VDW )=26.243 E(ELEC)=39.580 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=4.159 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2837.580 E(kin)=7163.040 temperature=499.391 | | Etotal =-10000.620 grad(E)=35.457 E(BOND)=2694.451 E(ANGL)=2152.465 | | E(DIHE)=1456.058 E(IMPR)=206.184 E(VDW )=471.735 E(ELEC)=-17025.060 | | E(HARM)=0.000 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=27.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=366.549 E(kin)=61.104 temperature=4.260 | | Etotal =344.375 grad(E)=0.478 E(BOND)=69.374 E(ANGL)=67.279 | | E(DIHE)=17.104 E(IMPR)=14.185 E(VDW )=187.040 E(ELEC)=465.305 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=6.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2604.283 E(kin)=7131.097 temperature=497.164 | | Etotal =-9735.380 grad(E)=35.589 E(BOND)=2773.691 E(ANGL)=2057.589 | | E(DIHE)=1454.570 E(IMPR)=208.144 E(VDW )=393.535 E(ELEC)=-16659.691 | | E(HARM)=0.000 E(CDIH)=12.894 E(NCS )=0.000 E(NOE )=23.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.694 E(kin)=7174.942 temperature=500.221 | | Etotal =-9743.636 grad(E)=35.605 E(BOND)=2672.163 E(ANGL)=2125.410 | | E(DIHE)=1447.930 E(IMPR)=210.835 E(VDW )=406.406 E(ELEC)=-16645.841 | | E(HARM)=0.000 E(CDIH)=15.962 E(NCS )=0.000 E(NOE )=23.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.521 E(kin)=47.957 temperature=3.343 | | Etotal =54.647 grad(E)=0.255 E(BOND)=64.667 E(ANGL)=35.473 | | E(DIHE)=7.483 E(IMPR)=3.619 E(VDW )=15.680 E(ELEC)=58.866 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=1.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2830.313 E(kin)=7163.362 temperature=499.414 | | Etotal =-9993.675 grad(E)=35.461 E(BOND)=2693.849 E(ANGL)=2151.734 | | E(DIHE)=1455.839 E(IMPR)=206.309 E(VDW )=469.969 E(ELEC)=-17014.811 | | E(HARM)=0.000 E(CDIH)=16.479 E(NCS )=0.000 E(NOE )=26.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=364.216 E(kin)=60.817 temperature=4.240 | | Etotal =342.354 grad(E)=0.474 E(BOND)=69.345 E(ANGL)=66.764 | | E(DIHE)=16.968 E(IMPR)=14.025 E(VDW )=184.817 E(ELEC)=463.176 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=6.094 | | 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 613551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2596.510 E(kin)=7285.324 temperature=507.917 | | Etotal =-9881.834 grad(E)=34.944 E(BOND)=2551.638 E(ANGL)=2095.003 | | E(DIHE)=1435.507 E(IMPR)=203.131 E(VDW )=423.276 E(ELEC)=-16634.833 | | E(HARM)=0.000 E(CDIH)=20.461 E(NCS )=0.000 E(NOE )=23.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2608.402 E(kin)=7173.027 temperature=500.087 | | Etotal =-9781.429 grad(E)=35.500 E(BOND)=2658.640 E(ANGL)=2119.026 | | E(DIHE)=1445.146 E(IMPR)=205.081 E(VDW )=389.190 E(ELEC)=-16636.576 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=23.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.846 E(kin)=56.078 temperature=3.910 | | Etotal =62.466 grad(E)=0.329 E(BOND)=82.648 E(ANGL)=38.608 | | E(DIHE)=7.828 E(IMPR)=5.612 E(VDW )=15.964 E(ELEC)=50.945 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2824.473 E(kin)=7163.616 temperature=499.431 | | Etotal =-9988.089 grad(E)=35.462 E(BOND)=2692.922 E(ANGL)=2150.873 | | E(DIHE)=1455.557 E(IMPR)=206.277 E(VDW )=467.844 E(ELEC)=-17004.858 | | E(HARM)=0.000 E(CDIH)=16.427 E(NCS )=0.000 E(NOE )=26.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=361.185 E(kin)=60.717 temperature=4.233 | | Etotal =339.675 grad(E)=0.471 E(BOND)=69.955 E(ANGL)=66.384 | | E(DIHE)=16.878 E(IMPR)=13.870 E(VDW )=182.845 E(ELEC)=461.108 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2566.696 E(kin)=7131.041 temperature=497.160 | | Etotal =-9697.738 grad(E)=35.478 E(BOND)=2610.449 E(ANGL)=2164.514 | | E(DIHE)=1442.909 E(IMPR)=221.359 E(VDW )=323.737 E(ELEC)=-16507.911 | | E(HARM)=0.000 E(CDIH)=13.621 E(NCS )=0.000 E(NOE )=33.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2575.125 E(kin)=7165.743 temperature=499.580 | | Etotal =-9740.868 grad(E)=35.508 E(BOND)=2649.565 E(ANGL)=2160.069 | | E(DIHE)=1424.957 E(IMPR)=215.469 E(VDW )=379.187 E(ELEC)=-16611.294 | | E(HARM)=0.000 E(CDIH)=16.718 E(NCS )=0.000 E(NOE )=24.462 | | 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)=24.171 E(kin)=46.317 temperature=3.229 | | Etotal =48.441 grad(E)=0.271 E(BOND)=55.603 E(ANGL)=33.427 | | E(DIHE)=7.691 E(IMPR)=5.616 E(VDW )=34.879 E(ELEC)=48.771 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=4.081 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2818.080 E(kin)=7163.671 temperature=499.435 | | Etotal =-9981.750 grad(E)=35.464 E(BOND)=2691.810 E(ANGL)=2151.109 | | E(DIHE)=1454.773 E(IMPR)=206.513 E(VDW )=465.570 E(ELEC)=-16994.766 | | E(HARM)=0.000 E(CDIH)=16.434 E(NCS )=0.000 E(NOE )=26.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=358.717 E(kin)=60.391 temperature=4.210 | | Etotal =337.650 grad(E)=0.467 E(BOND)=69.960 E(ANGL)=65.761 | | E(DIHE)=17.392 E(IMPR)=13.797 E(VDW )=181.115 E(ELEC)=459.456 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=6.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2575.394 E(kin)=7133.161 temperature=497.308 | | Etotal =-9708.556 grad(E)=35.654 E(BOND)=2649.164 E(ANGL)=2130.853 | | E(DIHE)=1433.357 E(IMPR)=222.437 E(VDW )=387.397 E(ELEC)=-16559.788 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=18.242 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.404 E(kin)=7172.995 temperature=500.085 | | Etotal =-9720.400 grad(E)=35.552 E(BOND)=2663.201 E(ANGL)=2121.748 | | E(DIHE)=1442.132 E(IMPR)=221.237 E(VDW )=334.229 E(ELEC)=-16544.745 | | E(HARM)=0.000 E(CDIH)=16.092 E(NCS )=0.000 E(NOE )=25.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.336 E(kin)=42.427 temperature=2.958 | | Etotal =47.396 grad(E)=0.267 E(BOND)=60.852 E(ANGL)=51.578 | | E(DIHE)=8.831 E(IMPR)=7.827 E(VDW )=16.730 E(ELEC)=49.349 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=6.536 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2811.313 E(kin)=7163.904 temperature=499.451 | | Etotal =-9975.216 grad(E)=35.466 E(BOND)=2691.095 E(ANGL)=2150.375 | | E(DIHE)=1454.457 E(IMPR)=206.881 E(VDW )=462.287 E(ELEC)=-16983.516 | | E(HARM)=0.000 E(CDIH)=16.426 E(NCS )=0.000 E(NOE )=26.779 | | 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 2000 steps ----------------------- | E(kin)+E(total)=356.739 E(kin)=60.025 temperature=4.185 | | Etotal =335.974 grad(E)=0.463 E(BOND)=69.890 E(ANGL)=65.605 | | E(DIHE)=17.342 E(IMPR)=13.872 E(VDW )=180.028 E(ELEC)=459.151 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=6.035 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.03406 -0.07737 -0.02295 ang. mom. [amu A/ps] : 69530.66160 228489.48178-226182.04753 kin. ener. [Kcal/mol] : 2.20622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 612726 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)=-275.763 E(kin)=7112.550 temperature=495.871 | | Etotal =-7388.313 grad(E)=45.568 E(BOND)=3869.741 E(ANGL)=2185.973 | | E(DIHE)=2388.928 E(IMPR)=311.411 E(VDW )=387.397 E(ELEC)=-16559.788 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=18.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1395.173 E(kin)=7180.053 temperature=500.577 | | Etotal =-8575.225 grad(E)=39.808 E(BOND)=2742.826 E(ANGL)=2078.116 | | E(DIHE)=2297.713 E(IMPR)=247.637 E(VDW )=342.900 E(ELEC)=-16337.681 | | E(HARM)=0.000 E(CDIH)=19.790 E(NCS )=0.000 E(NOE )=33.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1196.215 E(kin)=7301.548 temperature=509.048 | | Etotal =-8497.762 grad(E)=39.835 E(BOND)=2842.877 E(ANGL)=2109.239 | | E(DIHE)=2329.724 E(IMPR)=274.551 E(VDW )=383.426 E(ELEC)=-16486.052 | | E(HARM)=0.000 E(CDIH)=20.890 E(NCS )=0.000 E(NOE )=27.582 | | 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)=249.936 E(kin)=240.344 temperature=16.756 | | Etotal =161.978 grad(E)=1.238 E(BOND)=146.081 E(ANGL)=61.496 | | E(DIHE)=19.012 E(IMPR)=19.559 E(VDW )=48.774 E(ELEC)=89.230 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=4.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1598.917 E(kin)=7190.622 temperature=501.314 | | Etotal =-8789.538 grad(E)=39.188 E(BOND)=2706.166 E(ANGL)=2038.421 | | E(DIHE)=2300.780 E(IMPR)=261.837 E(VDW )=339.868 E(ELEC)=-16483.474 | | E(HARM)=0.000 E(CDIH)=17.782 E(NCS )=0.000 E(NOE )=29.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1491.399 E(kin)=7196.663 temperature=501.735 | | Etotal =-8688.062 grad(E)=39.287 E(BOND)=2770.459 E(ANGL)=2058.796 | | E(DIHE)=2287.763 E(IMPR)=250.602 E(VDW )=377.685 E(ELEC)=-16480.147 | | E(HARM)=0.000 E(CDIH)=21.679 E(NCS )=0.000 E(NOE )=25.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.950 E(kin)=71.969 temperature=5.018 | | Etotal =90.963 grad(E)=0.272 E(BOND)=75.592 E(ANGL)=57.833 | | E(DIHE)=9.149 E(IMPR)=6.763 E(VDW )=20.065 E(ELEC)=67.574 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1343.807 E(kin)=7249.105 temperature=505.391 | | Etotal =-8592.912 grad(E)=39.561 E(BOND)=2806.668 E(ANGL)=2084.017 | | E(DIHE)=2308.744 E(IMPR)=262.576 E(VDW )=380.556 E(ELEC)=-16483.100 | | E(HARM)=0.000 E(CDIH)=21.284 E(NCS )=0.000 E(NOE )=26.342 | | 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 100 steps ----------------------- | E(kin)+E(total)=234.254 E(kin)=184.993 temperature=12.897 | | Etotal =162.201 grad(E)=0.937 E(BOND)=121.811 E(ANGL)=64.803 | | E(DIHE)=25.744 E(IMPR)=18.909 E(VDW )=37.403 E(ELEC)=79.201 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1568.455 E(kin)=7301.357 temperature=509.034 | | Etotal =-8869.812 grad(E)=38.560 E(BOND)=2584.005 E(ANGL)=2085.836 | | E(DIHE)=2317.010 E(IMPR)=247.744 E(VDW )=382.864 E(ELEC)=-16530.631 | | E(HARM)=0.000 E(CDIH)=15.250 E(NCS )=0.000 E(NOE )=28.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1562.079 E(kin)=7170.686 temperature=499.924 | | Etotal =-8732.765 grad(E)=39.019 E(BOND)=2735.924 E(ANGL)=2068.776 | | E(DIHE)=2313.422 E(IMPR)=244.688 E(VDW )=341.646 E(ELEC)=-16481.547 | | E(HARM)=0.000 E(CDIH)=17.536 E(NCS )=0.000 E(NOE )=26.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.609 E(kin)=70.632 temperature=4.924 | | Etotal =87.151 grad(E)=0.317 E(BOND)=76.878 E(ANGL)=41.952 | | E(DIHE)=6.240 E(IMPR)=4.892 E(VDW )=22.809 E(ELEC)=59.496 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1416.564 E(kin)=7222.966 temperature=503.569 | | Etotal =-8639.530 grad(E)=39.380 E(BOND)=2783.087 E(ANGL)=2078.937 | | E(DIHE)=2310.303 E(IMPR)=256.614 E(VDW )=367.586 E(ELEC)=-16482.582 | | E(HARM)=0.000 E(CDIH)=20.035 E(NCS )=0.000 E(NOE )=26.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.898 E(kin)=160.763 temperature=11.208 | | Etotal =156.261 grad(E)=0.827 E(BOND)=113.904 E(ANGL)=58.633 | | E(DIHE)=21.440 E(IMPR)=17.817 E(VDW )=37.980 E(ELEC)=73.228 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=3.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1598.737 E(kin)=7231.989 temperature=504.198 | | Etotal =-8830.726 grad(E)=38.493 E(BOND)=2634.667 E(ANGL)=2054.515 | | E(DIHE)=2299.719 E(IMPR)=239.476 E(VDW )=333.098 E(ELEC)=-16441.542 | | E(HARM)=0.000 E(CDIH)=23.376 E(NCS )=0.000 E(NOE )=25.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1553.302 E(kin)=7174.567 temperature=500.195 | | Etotal =-8727.868 grad(E)=38.851 E(BOND)=2718.745 E(ANGL)=2052.666 | | E(DIHE)=2312.435 E(IMPR)=238.356 E(VDW )=362.345 E(ELEC)=-16463.293 | | E(HARM)=0.000 E(CDIH)=19.042 E(NCS )=0.000 E(NOE )=31.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.516 E(kin)=55.357 temperature=3.859 | | Etotal =60.113 grad(E)=0.283 E(BOND)=66.458 E(ANGL)=29.363 | | E(DIHE)=10.665 E(IMPR)=9.243 E(VDW )=18.321 E(ELEC)=81.573 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=3.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1450.749 E(kin)=7210.866 temperature=502.726 | | Etotal =-8661.614 grad(E)=39.248 E(BOND)=2767.001 E(ANGL)=2072.369 | | E(DIHE)=2310.836 E(IMPR)=252.049 E(VDW )=366.276 E(ELEC)=-16477.760 | | E(HARM)=0.000 E(CDIH)=19.787 E(NCS )=0.000 E(NOE )=27.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.903 E(kin)=143.488 temperature=10.004 | | Etotal =143.804 grad(E)=0.765 E(BOND)=107.755 E(ANGL)=54.068 | | E(DIHE)=19.340 E(IMPR)=17.943 E(VDW )=34.219 E(ELEC)=75.862 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=4.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00607 -0.04237 -0.06041 ang. mom. [amu A/ps] : 90271.51429 -51756.51889 95997.34043 kin. ener. [Kcal/mol] : 1.57594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1892.084 E(kin)=6843.790 temperature=477.134 | | Etotal =-8735.874 grad(E)=37.834 E(BOND)=2575.829 E(ANGL)=2112.414 | | E(DIHE)=2299.719 E(IMPR)=335.267 E(VDW )=333.098 E(ELEC)=-16441.542 | | E(HARM)=0.000 E(CDIH)=23.376 E(NCS )=0.000 E(NOE )=25.964 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2231.338 E(kin)=6832.577 temperature=476.352 | | Etotal =-9063.914 grad(E)=36.071 E(BOND)=2334.840 E(ANGL)=1985.621 | | E(DIHE)=2296.284 E(IMPR)=269.413 E(VDW )=373.883 E(ELEC)=-16373.041 | | E(HARM)=0.000 E(CDIH)=20.916 E(NCS )=0.000 E(NOE )=28.168 | | 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)=-2153.815 E(kin)=6851.412 temperature=477.665 | | Etotal =-9005.227 grad(E)=36.416 E(BOND)=2409.506 E(ANGL)=1964.817 | | E(DIHE)=2289.846 E(IMPR)=278.731 E(VDW )=339.259 E(ELEC)=-16334.627 | | E(HARM)=0.000 E(CDIH)=16.721 E(NCS )=0.000 E(NOE )=30.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.898 E(kin)=82.734 temperature=5.768 | | Etotal =66.692 grad(E)=0.378 E(BOND)=56.023 E(ANGL)=41.097 | | E(DIHE)=8.627 E(IMPR)=17.797 E(VDW )=25.357 E(ELEC)=64.403 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=5.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2226.953 E(kin)=6751.038 temperature=470.667 | | Etotal =-8977.991 grad(E)=36.399 E(BOND)=2371.332 E(ANGL)=1998.624 | | E(DIHE)=2305.585 E(IMPR)=298.327 E(VDW )=322.309 E(ELEC)=-16318.465 | | E(HARM)=0.000 E(CDIH)=20.457 E(NCS )=0.000 E(NOE )=23.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2232.994 E(kin)=6811.458 temperature=474.880 | | Etotal =-9044.452 grad(E)=36.249 E(BOND)=2387.711 E(ANGL)=1977.631 | | E(DIHE)=2302.703 E(IMPR)=266.650 E(VDW )=382.759 E(ELEC)=-16403.320 | | E(HARM)=0.000 E(CDIH)=16.918 E(NCS )=0.000 E(NOE )=24.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.267 E(kin)=43.301 temperature=3.019 | | Etotal =45.475 grad(E)=0.256 E(BOND)=44.571 E(ANGL)=34.114 | | E(DIHE)=4.343 E(IMPR)=10.730 E(VDW )=25.279 E(ELEC)=41.940 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=5.113 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2193.404 E(kin)=6831.435 temperature=476.272 | | Etotal =-9024.839 grad(E)=36.332 E(BOND)=2398.609 E(ANGL)=1971.224 | | E(DIHE)=2296.275 E(IMPR)=272.691 E(VDW )=361.009 E(ELEC)=-16368.973 | | E(HARM)=0.000 E(CDIH)=16.819 E(NCS )=0.000 E(NOE )=27.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=67.372 E(kin)=68.986 temperature=4.810 | | Etotal =60.354 grad(E)=0.333 E(BOND)=51.782 E(ANGL)=38.307 | | E(DIHE)=9.379 E(IMPR)=15.888 E(VDW )=33.378 E(ELEC)=64.289 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=6.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2241.081 E(kin)=6803.168 temperature=474.302 | | Etotal =-9044.250 grad(E)=36.350 E(BOND)=2349.907 E(ANGL)=2002.799 | | E(DIHE)=2285.095 E(IMPR)=292.359 E(VDW )=267.244 E(ELEC)=-16299.229 | | E(HARM)=0.000 E(CDIH)=25.039 E(NCS )=0.000 E(NOE )=32.537 | | 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)=-2170.086 E(kin)=6817.432 temperature=475.296 | | Etotal =-8987.518 grad(E)=36.260 E(BOND)=2375.572 E(ANGL)=2026.784 | | E(DIHE)=2279.497 E(IMPR)=295.896 E(VDW )=298.261 E(ELEC)=-16311.442 | | E(HARM)=0.000 E(CDIH)=18.522 E(NCS )=0.000 E(NOE )=29.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.593 E(kin)=46.257 temperature=3.225 | | Etotal =59.928 grad(E)=0.271 E(BOND)=46.106 E(ANGL)=47.061 | | E(DIHE)=6.817 E(IMPR)=5.198 E(VDW )=19.267 E(ELEC)=27.631 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2185.631 E(kin)=6826.767 temperature=475.947 | | Etotal =-9012.399 grad(E)=36.308 E(BOND)=2390.930 E(ANGL)=1989.744 | | E(DIHE)=2290.682 E(IMPR)=280.426 E(VDW )=340.093 E(ELEC)=-16349.796 | | E(HARM)=0.000 E(CDIH)=17.387 E(NCS )=0.000 E(NOE )=28.136 | | 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 150 steps ----------------------- | E(kin)+E(total)=59.742 E(kin)=62.686 temperature=4.370 | | Etotal =62.730 grad(E)=0.316 E(BOND)=51.128 E(ANGL)=49.015 | | E(DIHE)=11.692 E(IMPR)=17.232 E(VDW )=41.730 E(ELEC)=61.199 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=5.306 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2199.423 E(kin)=6754.869 temperature=470.934 | | Etotal =-8954.293 grad(E)=36.813 E(BOND)=2398.868 E(ANGL)=2025.768 | | E(DIHE)=2293.622 E(IMPR)=288.858 E(VDW )=311.971 E(ELEC)=-16307.829 | | E(HARM)=0.000 E(CDIH)=13.923 E(NCS )=0.000 E(NOE )=20.525 | | 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)=-2228.391 E(kin)=6808.191 temperature=474.652 | | Etotal =-9036.582 grad(E)=36.191 E(BOND)=2374.833 E(ANGL)=1977.220 | | E(DIHE)=2298.308 E(IMPR)=291.212 E(VDW )=310.220 E(ELEC)=-16326.890 | | E(HARM)=0.000 E(CDIH)=14.803 E(NCS )=0.000 E(NOE )=23.712 | | 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)=28.439 E(kin)=44.316 temperature=3.090 | | Etotal =51.313 grad(E)=0.294 E(BOND)=44.640 E(ANGL)=27.181 | | E(DIHE)=10.705 E(IMPR)=6.051 E(VDW )=18.398 E(ELEC)=27.543 | | E(HARM)=0.000 E(CDIH)=5.145 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2196.321 E(kin)=6822.123 temperature=475.623 | | Etotal =-9018.445 grad(E)=36.279 E(BOND)=2386.906 E(ANGL)=1986.613 | | E(DIHE)=2292.589 E(IMPR)=283.122 E(VDW )=332.625 E(ELEC)=-16344.069 | | E(HARM)=0.000 E(CDIH)=16.741 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=56.761 E(kin)=59.184 temperature=4.126 | | Etotal =60.985 grad(E)=0.315 E(BOND)=50.073 E(ANGL)=44.900 | | E(DIHE)=11.920 E(IMPR)=15.928 E(VDW )=39.472 E(ELEC)=55.651 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=5.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.08596 -0.04469 0.03365 ang. mom. [amu A/ps] : 249808.17866-195953.65341 4152.16314 kin. ener. [Kcal/mol] : 3.02405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2414.615 E(kin)=6414.885 temperature=447.232 | | Etotal =-8829.500 grad(E)=36.352 E(BOND)=2350.337 E(ANGL)=2083.548 | | E(DIHE)=2293.622 E(IMPR)=404.402 E(VDW )=311.971 E(ELEC)=-16307.829 | | E(HARM)=0.000 E(CDIH)=13.923 E(NCS )=0.000 E(NOE )=20.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2903.825 E(kin)=6440.792 temperature=449.038 | | Etotal =-9344.616 grad(E)=35.048 E(BOND)=2218.868 E(ANGL)=1887.138 | | E(DIHE)=2265.482 E(IMPR)=311.161 E(VDW )=362.419 E(ELEC)=-16432.377 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=28.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2747.672 E(kin)=6514.596 temperature=454.183 | | Etotal =-9262.269 grad(E)=34.693 E(BOND)=2231.235 E(ANGL)=1874.571 | | E(DIHE)=2289.144 E(IMPR)=329.726 E(VDW )=340.858 E(ELEC)=-16368.308 | | E(HARM)=0.000 E(CDIH)=14.631 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 50 steps ----------------------- | E(kin)+E(total)=137.346 E(kin)=66.939 temperature=4.667 | | Etotal =114.316 grad(E)=0.515 E(BOND)=48.909 E(ANGL)=49.106 | | E(DIHE)=11.420 E(IMPR)=23.666 E(VDW )=34.520 E(ELEC)=78.785 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2898.082 E(kin)=6438.631 temperature=448.887 | | Etotal =-9336.713 grad(E)=34.607 E(BOND)=2212.297 E(ANGL)=1869.449 | | E(DIHE)=2272.080 E(IMPR)=295.230 E(VDW )=279.544 E(ELEC)=-16307.847 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=24.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2931.850 E(kin)=6453.503 temperature=449.924 | | Etotal =-9385.352 grad(E)=34.411 E(BOND)=2194.910 E(ANGL)=1852.620 | | E(DIHE)=2267.681 E(IMPR)=304.029 E(VDW )=324.151 E(ELEC)=-16371.220 | | E(HARM)=0.000 E(CDIH)=14.642 E(NCS )=0.000 E(NOE )=27.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.857 E(kin)=60.980 temperature=4.251 | | Etotal =70.727 grad(E)=0.538 E(BOND)=40.745 E(ANGL)=37.639 | | E(DIHE)=9.255 E(IMPR)=13.342 E(VDW )=23.113 E(ELEC)=55.329 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=4.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2839.761 E(kin)=6484.049 temperature=452.053 | | Etotal =-9323.810 grad(E)=34.552 E(BOND)=2213.073 E(ANGL)=1863.595 | | E(DIHE)=2278.413 E(IMPR)=316.877 E(VDW )=332.505 E(ELEC)=-16369.764 | | E(HARM)=0.000 E(CDIH)=14.637 E(NCS )=0.000 E(NOE )=26.854 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.838 E(kin)=70.942 temperature=4.946 | | Etotal =113.237 grad(E)=0.545 E(BOND)=48.539 E(ANGL)=45.106 | | E(DIHE)=14.940 E(IMPR)=23.111 E(VDW )=30.541 E(ELEC)=68.090 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2932.557 E(kin)=6489.331 temperature=452.422 | | Etotal =-9421.888 grad(E)=34.248 E(BOND)=2206.611 E(ANGL)=1868.512 | | E(DIHE)=2264.369 E(IMPR)=298.844 E(VDW )=338.344 E(ELEC)=-16426.940 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=21.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2913.260 E(kin)=6459.665 temperature=450.353 | | Etotal =-9372.925 grad(E)=34.367 E(BOND)=2190.849 E(ANGL)=1860.774 | | E(DIHE)=2273.965 E(IMPR)=298.912 E(VDW )=341.676 E(ELEC)=-16375.285 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=23.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.227 E(kin)=48.167 temperature=3.358 | | Etotal =53.316 grad(E)=0.356 E(BOND)=39.904 E(ANGL)=37.754 | | E(DIHE)=9.137 E(IMPR)=9.478 E(VDW )=40.014 E(ELEC)=43.360 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=2.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2864.261 E(kin)=6475.921 temperature=451.487 | | Etotal =-9340.182 grad(E)=34.491 E(BOND)=2205.665 E(ANGL)=1862.655 | | E(DIHE)=2276.930 E(IMPR)=310.889 E(VDW )=335.562 E(ELEC)=-16371.604 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=25.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.904 E(kin)=65.274 temperature=4.551 | | Etotal =100.160 grad(E)=0.498 E(BOND)=47.023 E(ANGL)=42.816 | | E(DIHE)=13.454 E(IMPR)=21.395 E(VDW )=34.267 E(ELEC)=61.027 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=4.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2898.509 E(kin)=6471.775 temperature=451.198 | | Etotal =-9370.284 grad(E)=34.333 E(BOND)=2227.500 E(ANGL)=1804.763 | | E(DIHE)=2282.915 E(IMPR)=282.969 E(VDW )=369.504 E(ELEC)=-16383.157 | | E(HARM)=0.000 E(CDIH)=9.529 E(NCS )=0.000 E(NOE )=35.693 | | 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)=-2916.671 E(kin)=6449.751 temperature=449.662 | | Etotal =-9366.421 grad(E)=34.345 E(BOND)=2191.259 E(ANGL)=1841.166 | | E(DIHE)=2271.586 E(IMPR)=294.446 E(VDW )=395.136 E(ELEC)=-16405.674 | | E(HARM)=0.000 E(CDIH)=16.238 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.374 E(kin)=35.969 temperature=2.508 | | Etotal =49.492 grad(E)=0.266 E(BOND)=31.446 E(ANGL)=27.835 | | E(DIHE)=10.773 E(IMPR)=9.909 E(VDW )=35.422 E(ELEC)=24.157 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2877.363 E(kin)=6469.379 temperature=451.031 | | Etotal =-9346.742 grad(E)=34.454 E(BOND)=2202.063 E(ANGL)=1857.283 | | E(DIHE)=2275.594 E(IMPR)=306.778 E(VDW )=350.455 E(ELEC)=-16380.122 | | E(HARM)=0.000 E(CDIH)=14.615 E(NCS )=0.000 E(NOE )=26.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.336 E(kin)=60.393 temperature=4.210 | | Etotal =90.915 grad(E)=0.456 E(BOND)=44.097 E(ANGL)=40.684 | | E(DIHE)=13.044 E(IMPR)=20.459 E(VDW )=43.125 E(ELEC)=56.185 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=4.578 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.02974 0.02637 -0.04991 ang. mom. [amu A/ps] : -61895.77167 111718.79270-258101.19653 kin. ener. [Kcal/mol] : 1.17047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3170.666 E(kin)=6079.235 temperature=423.831 | | Etotal =-9249.900 grad(E)=33.993 E(BOND)=2186.532 E(ANGL)=1852.926 | | E(DIHE)=2282.915 E(IMPR)=396.156 E(VDW )=369.504 E(ELEC)=-16383.157 | | E(HARM)=0.000 E(CDIH)=9.529 E(NCS )=0.000 E(NOE )=35.693 | | 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 615077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3525.960 E(kin)=6106.326 temperature=425.719 | | Etotal =-9632.286 grad(E)=33.141 E(BOND)=2118.862 E(ANGL)=1759.887 | | E(DIHE)=2262.136 E(IMPR)=311.957 E(VDW )=397.673 E(ELEC)=-16525.549 | | E(HARM)=0.000 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=32.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3414.127 E(kin)=6139.562 temperature=428.037 | | Etotal =-9553.689 grad(E)=33.007 E(BOND)=2075.668 E(ANGL)=1760.603 | | E(DIHE)=2271.471 E(IMPR)=346.531 E(VDW )=373.551 E(ELEC)=-16431.781 | | E(HARM)=0.000 E(CDIH)=15.936 E(NCS )=0.000 E(NOE )=34.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.935 E(kin)=49.452 temperature=3.448 | | Etotal =87.874 grad(E)=0.278 E(BOND)=33.540 E(ANGL)=38.907 | | E(DIHE)=8.709 E(IMPR)=19.735 E(VDW )=16.354 E(ELEC)=35.565 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3572.309 E(kin)=6093.731 temperature=424.841 | | Etotal =-9666.040 grad(E)=33.009 E(BOND)=2092.366 E(ANGL)=1718.463 | | E(DIHE)=2288.705 E(IMPR)=325.495 E(VDW )=272.355 E(ELEC)=-16410.769 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=36.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3604.617 E(kin)=6101.674 temperature=425.395 | | Etotal =-9706.291 grad(E)=32.731 E(BOND)=2044.861 E(ANGL)=1726.298 | | E(DIHE)=2280.433 E(IMPR)=319.871 E(VDW )=338.835 E(ELEC)=-16461.887 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=34.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.440 E(kin)=48.689 temperature=3.394 | | Etotal =51.105 grad(E)=0.244 E(BOND)=23.544 E(ANGL)=35.131 | | E(DIHE)=12.481 E(IMPR)=10.180 E(VDW )=35.712 E(ELEC)=40.496 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=3.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3509.372 E(kin)=6120.618 temperature=426.716 | | Etotal =-9629.990 grad(E)=32.869 E(BOND)=2060.265 E(ANGL)=1743.450 | | E(DIHE)=2275.952 E(IMPR)=333.201 E(VDW )=356.193 E(ELEC)=-16446.834 | | E(HARM)=0.000 E(CDIH)=13.183 E(NCS )=0.000 E(NOE )=34.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.165 E(kin)=52.602 temperature=3.667 | | Etotal =104.826 grad(E)=0.296 E(BOND)=32.816 E(ANGL)=40.843 | | E(DIHE)=11.657 E(IMPR)=20.597 E(VDW )=32.752 E(ELEC)=40.975 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=3.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3630.383 E(kin)=6121.340 temperature=426.766 | | Etotal =-9751.723 grad(E)=32.528 E(BOND)=2049.599 E(ANGL)=1718.103 | | E(DIHE)=2284.606 E(IMPR)=321.258 E(VDW )=467.933 E(ELEC)=-16621.721 | | E(HARM)=0.000 E(CDIH)=11.746 E(NCS )=0.000 E(NOE )=16.752 | | 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)=-3591.607 E(kin)=6102.809 temperature=425.474 | | Etotal =-9694.416 grad(E)=32.757 E(BOND)=2036.324 E(ANGL)=1741.014 | | E(DIHE)=2275.841 E(IMPR)=330.110 E(VDW )=365.634 E(ELEC)=-16484.064 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=26.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.109 E(kin)=36.381 temperature=2.536 | | Etotal =43.205 grad(E)=0.244 E(BOND)=33.750 E(ANGL)=25.288 | | E(DIHE)=9.105 E(IMPR)=11.264 E(VDW )=80.049 E(ELEC)=95.326 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3536.784 E(kin)=6114.682 temperature=426.302 | | Etotal =-9651.465 grad(E)=32.832 E(BOND)=2052.284 E(ANGL)=1742.638 | | E(DIHE)=2275.915 E(IMPR)=332.171 E(VDW )=359.340 E(ELEC)=-16459.244 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=32.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.287 E(kin)=48.542 temperature=3.384 | | Etotal =94.182 grad(E)=0.285 E(BOND)=35.000 E(ANGL)=36.423 | | E(DIHE)=10.873 E(IMPR)=18.090 E(VDW )=53.581 E(ELEC)=66.756 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=5.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3715.202 E(kin)=6074.852 temperature=423.525 | | Etotal =-9790.054 grad(E)=32.621 E(BOND)=2038.108 E(ANGL)=1746.301 | | E(DIHE)=2278.667 E(IMPR)=322.324 E(VDW )=334.885 E(ELEC)=-16545.793 | | E(HARM)=0.000 E(CDIH)=16.460 E(NCS )=0.000 E(NOE )=18.994 | | 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)=-3703.561 E(kin)=6105.422 temperature=425.656 | | Etotal =-9808.982 grad(E)=32.632 E(BOND)=2037.063 E(ANGL)=1718.542 | | E(DIHE)=2274.855 E(IMPR)=322.634 E(VDW )=411.660 E(ELEC)=-16610.335 | | E(HARM)=0.000 E(CDIH)=12.699 E(NCS )=0.000 E(NOE )=23.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.174 E(kin)=36.089 temperature=2.516 | | Etotal =50.770 grad(E)=0.211 E(BOND)=26.744 E(ANGL)=28.473 | | E(DIHE)=6.469 E(IMPR)=11.718 E(VDW )=39.906 E(ELEC)=26.228 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3578.478 E(kin)=6112.367 temperature=426.141 | | Etotal =-9690.845 grad(E)=32.782 E(BOND)=2048.479 E(ANGL)=1736.614 | | E(DIHE)=2275.650 E(IMPR)=329.786 E(VDW )=372.420 E(ELEC)=-16497.017 | | E(HARM)=0.000 E(CDIH)=13.231 E(NCS )=0.000 E(NOE )=29.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.269 E(kin)=45.923 temperature=3.202 | | Etotal =109.313 grad(E)=0.282 E(BOND)=33.779 E(ANGL)=36.145 | | E(DIHE)=9.967 E(IMPR)=17.228 E(VDW )=55.358 E(ELEC)=88.287 | | E(HARM)=0.000 E(CDIH)=4.544 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.02824 -0.04675 0.04508 ang. mom. [amu A/ps] : 29312.48592 -70871.30458 18232.79553 kin. ener. [Kcal/mol] : 1.44204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4004.677 E(kin)=5641.949 temperature=393.344 | | Etotal =-9646.626 grad(E)=32.404 E(BOND)=2001.733 E(ANGL)=1797.174 | | E(DIHE)=2278.667 E(IMPR)=451.254 E(VDW )=334.885 E(ELEC)=-16545.793 | | E(HARM)=0.000 E(CDIH)=16.460 E(NCS )=0.000 E(NOE )=18.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4342.055 E(kin)=5733.811 temperature=399.749 | | Etotal =-10075.866 grad(E)=31.643 E(BOND)=1953.844 E(ANGL)=1609.473 | | E(DIHE)=2281.127 E(IMPR)=338.156 E(VDW )=312.259 E(ELEC)=-16608.790 | | E(HARM)=0.000 E(CDIH)=8.762 E(NCS )=0.000 E(NOE )=29.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4171.419 E(kin)=5780.425 temperature=402.998 | | Etotal =-9951.844 grad(E)=31.728 E(BOND)=1963.433 E(ANGL)=1645.871 | | E(DIHE)=2278.645 E(IMPR)=355.988 E(VDW )=294.217 E(ELEC)=-16528.267 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=26.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.464 E(kin)=48.497 temperature=3.381 | | Etotal =115.045 grad(E)=0.243 E(BOND)=41.439 E(ANGL)=44.141 | | E(DIHE)=7.030 E(IMPR)=24.085 E(VDW )=47.989 E(ELEC)=39.534 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4446.013 E(kin)=5688.411 temperature=396.583 | | Etotal =-10134.424 grad(E)=31.349 E(BOND)=1974.972 E(ANGL)=1621.520 | | E(DIHE)=2288.191 E(IMPR)=329.979 E(VDW )=428.621 E(ELEC)=-16830.905 | | E(HARM)=0.000 E(CDIH)=11.331 E(NCS )=0.000 E(NOE )=41.868 | | 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)=-4389.494 E(kin)=5748.134 temperature=400.747 | | Etotal =-10137.628 grad(E)=31.440 E(BOND)=1939.176 E(ANGL)=1605.929 | | E(DIHE)=2280.947 E(IMPR)=330.038 E(VDW )=420.007 E(ELEC)=-16761.132 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=34.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.962 E(kin)=42.571 temperature=2.968 | | Etotal =49.960 grad(E)=0.199 E(BOND)=29.178 E(ANGL)=20.740 | | E(DIHE)=5.056 E(IMPR)=10.560 E(VDW )=49.867 E(ELEC)=74.341 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4280.457 E(kin)=5764.279 temperature=401.873 | | Etotal =-10044.736 grad(E)=31.584 E(BOND)=1951.304 E(ANGL)=1625.900 | | E(DIHE)=2279.796 E(IMPR)=343.013 E(VDW )=357.112 E(ELEC)=-16644.699 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=30.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.734 E(kin)=48.403 temperature=3.375 | | Etotal =128.432 grad(E)=0.265 E(BOND)=37.834 E(ANGL)=39.852 | | E(DIHE)=6.231 E(IMPR)=22.675 E(VDW )=79.690 E(ELEC)=130.772 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4366.121 E(kin)=5785.349 temperature=403.342 | | Etotal =-10151.470 grad(E)=31.384 E(BOND)=1981.517 E(ANGL)=1638.665 | | E(DIHE)=2275.674 E(IMPR)=332.229 E(VDW )=337.147 E(ELEC)=-16756.370 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=33.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4446.057 E(kin)=5730.521 temperature=399.519 | | Etotal =-10176.577 grad(E)=31.318 E(BOND)=1924.034 E(ANGL)=1598.971 | | E(DIHE)=2282.942 E(IMPR)=321.196 E(VDW )=354.744 E(ELEC)=-16704.483 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=34.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.416 E(kin)=43.877 temperature=3.059 | | Etotal =58.616 grad(E)=0.174 E(BOND)=39.359 E(ANGL)=37.272 | | E(DIHE)=9.981 E(IMPR)=15.758 E(VDW )=26.991 E(ELEC)=36.029 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=5.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4335.657 E(kin)=5753.027 temperature=401.088 | | Etotal =-10088.683 grad(E)=31.495 E(BOND)=1942.214 E(ANGL)=1616.924 | | E(DIHE)=2280.845 E(IMPR)=335.741 E(VDW )=356.323 E(ELEC)=-16664.627 | | E(HARM)=0.000 E(CDIH)=12.231 E(NCS )=0.000 E(NOE )=31.667 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.181 E(kin)=49.567 temperature=3.456 | | Etotal =126.509 grad(E)=0.269 E(BOND)=40.446 E(ANGL)=41.024 | | E(DIHE)=7.829 E(IMPR)=23.050 E(VDW )=66.916 E(ELEC)=112.374 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=6.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4368.633 E(kin)=5749.549 temperature=400.846 | | Etotal =-10118.182 grad(E)=31.347 E(BOND)=1923.660 E(ANGL)=1659.922 | | E(DIHE)=2264.928 E(IMPR)=339.788 E(VDW )=453.863 E(ELEC)=-16801.886 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=30.710 | | 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)=-4403.481 E(kin)=5736.739 temperature=399.953 | | Etotal =-10140.220 grad(E)=31.354 E(BOND)=1926.282 E(ANGL)=1629.136 | | E(DIHE)=2274.670 E(IMPR)=333.034 E(VDW )=403.649 E(ELEC)=-16750.479 | | E(HARM)=0.000 E(CDIH)=14.060 E(NCS )=0.000 E(NOE )=29.430 | | 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)=19.899 E(kin)=47.395 temperature=3.304 | | Etotal =48.655 grad(E)=0.280 E(BOND)=43.489 E(ANGL)=34.515 | | E(DIHE)=12.137 E(IMPR)=11.672 E(VDW )=60.281 E(ELEC)=63.371 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4352.613 E(kin)=5748.955 temperature=400.804 | | Etotal =-10101.567 grad(E)=31.460 E(BOND)=1938.231 E(ANGL)=1619.977 | | E(DIHE)=2279.301 E(IMPR)=335.064 E(VDW )=368.154 E(ELEC)=-16686.090 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=31.107 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.782 E(kin)=49.537 temperature=3.454 | | Etotal =114.425 grad(E)=0.279 E(BOND)=41.801 E(ANGL)=39.850 | | E(DIHE)=9.484 E(IMPR)=20.830 E(VDW )=68.460 E(ELEC)=108.889 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=5.858 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.01038 0.00733 -0.00008 ang. mom. [amu A/ps] : 192824.89855 -85717.82031 -28416.74337 kin. ener. [Kcal/mol] : 0.04645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4551.370 E(kin)=5413.669 temperature=377.429 | | Etotal =-9965.040 grad(E)=31.222 E(BOND)=1888.796 E(ANGL)=1712.012 | | E(DIHE)=2264.928 E(IMPR)=475.704 E(VDW )=453.863 E(ELEC)=-16801.886 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=30.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5125.836 E(kin)=5394.536 temperature=376.095 | | Etotal =-10520.371 grad(E)=30.396 E(BOND)=1827.593 E(ANGL)=1562.364 | | E(DIHE)=2274.802 E(IMPR)=321.249 E(VDW )=479.493 E(ELEC)=-17028.120 | | E(HARM)=0.000 E(CDIH)=9.600 E(NCS )=0.000 E(NOE )=32.649 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4891.426 E(kin)=5448.978 temperature=379.891 | | Etotal =-10340.404 grad(E)=30.493 E(BOND)=1860.956 E(ANGL)=1558.543 | | E(DIHE)=2257.512 E(IMPR)=369.836 E(VDW )=425.540 E(ELEC)=-16859.273 | | E(HARM)=0.000 E(CDIH)=14.298 E(NCS )=0.000 E(NOE )=32.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.717 E(kin)=47.621 temperature=3.320 | | Etotal =157.664 grad(E)=0.328 E(BOND)=41.446 E(ANGL)=45.980 | | E(DIHE)=9.930 E(IMPR)=39.699 E(VDW )=25.845 E(ELEC)=68.728 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5247.184 E(kin)=5350.576 temperature=373.030 | | Etotal =-10597.760 grad(E)=30.195 E(BOND)=1868.004 E(ANGL)=1509.744 | | E(DIHE)=2277.768 E(IMPR)=318.745 E(VDW )=507.680 E(ELEC)=-17122.907 | | E(HARM)=0.000 E(CDIH)=9.937 E(NCS )=0.000 E(NOE )=33.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5187.143 E(kin)=5392.757 temperature=375.971 | | Etotal =-10579.900 grad(E)=30.102 E(BOND)=1839.070 E(ANGL)=1506.537 | | E(DIHE)=2266.746 E(IMPR)=326.114 E(VDW )=512.462 E(ELEC)=-17075.845 | | E(HARM)=0.000 E(CDIH)=12.840 E(NCS )=0.000 E(NOE )=32.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.937 E(kin)=38.304 temperature=2.670 | | Etotal =50.031 grad(E)=0.269 E(BOND)=35.200 E(ANGL)=32.727 | | E(DIHE)=9.315 E(IMPR)=14.739 E(VDW )=22.622 E(ELEC)=37.670 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=5.324 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5039.284 E(kin)=5420.868 temperature=377.931 | | Etotal =-10460.152 grad(E)=30.298 E(BOND)=1850.013 E(ANGL)=1532.540 | | E(DIHE)=2262.129 E(IMPR)=347.975 E(VDW )=469.001 E(ELEC)=-16967.559 | | E(HARM)=0.000 E(CDIH)=13.569 E(NCS )=0.000 E(NOE )=32.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.618 E(kin)=51.553 temperature=3.594 | | Etotal =167.392 grad(E)=0.358 E(BOND)=39.977 E(ANGL)=47.632 | | E(DIHE)=10.678 E(IMPR)=37.074 E(VDW )=49.787 E(ELEC)=121.644 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=4.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5297.732 E(kin)=5423.683 temperature=378.127 | | Etotal =-10721.416 grad(E)=29.739 E(BOND)=1757.023 E(ANGL)=1513.825 | | E(DIHE)=2287.069 E(IMPR)=338.043 E(VDW )=494.376 E(ELEC)=-17157.628 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=31.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5287.954 E(kin)=5385.928 temperature=375.495 | | Etotal =-10673.882 grad(E)=29.942 E(BOND)=1814.616 E(ANGL)=1494.099 | | E(DIHE)=2281.830 E(IMPR)=336.693 E(VDW )=494.334 E(ELEC)=-17139.659 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=29.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.756 E(kin)=32.056 temperature=2.235 | | Etotal =33.125 grad(E)=0.160 E(BOND)=31.076 E(ANGL)=21.190 | | E(DIHE)=7.127 E(IMPR)=14.039 E(VDW )=12.225 E(ELEC)=25.974 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5122.174 E(kin)=5409.221 temperature=377.119 | | Etotal =-10531.395 grad(E)=30.179 E(BOND)=1838.214 E(ANGL)=1519.726 | | E(DIHE)=2268.696 E(IMPR)=344.214 E(VDW )=477.445 E(ELEC)=-17024.926 | | E(HARM)=0.000 E(CDIH)=13.855 E(NCS )=0.000 E(NOE )=31.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.828 E(kin)=48.843 temperature=3.405 | | Etotal =170.872 grad(E)=0.349 E(BOND)=40.814 E(ANGL)=44.616 | | E(DIHE)=13.386 E(IMPR)=31.786 E(VDW )=42.952 E(ELEC)=129.118 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=4.336 | | 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 622741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5274.372 E(kin)=5392.671 temperature=375.965 | | Etotal =-10667.043 grad(E)=30.074 E(BOND)=1866.884 E(ANGL)=1460.155 | | E(DIHE)=2305.319 E(IMPR)=296.774 E(VDW )=565.556 E(ELEC)=-17200.999 | | E(HARM)=0.000 E(CDIH)=10.628 E(NCS )=0.000 E(NOE )=28.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5317.226 E(kin)=5376.316 temperature=374.825 | | Etotal =-10693.542 grad(E)=29.907 E(BOND)=1817.717 E(ANGL)=1479.052 | | E(DIHE)=2299.546 E(IMPR)=317.472 E(VDW )=520.944 E(ELEC)=-17173.269 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=31.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.331 E(kin)=45.615 temperature=3.180 | | Etotal =58.343 grad(E)=0.234 E(BOND)=26.920 E(ANGL)=30.508 | | E(DIHE)=6.647 E(IMPR)=11.526 E(VDW )=37.409 E(ELEC)=31.278 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=2.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5170.937 E(kin)=5400.995 temperature=376.545 | | Etotal =-10571.932 grad(E)=30.111 E(BOND)=1833.090 E(ANGL)=1509.558 | | E(DIHE)=2276.408 E(IMPR)=337.529 E(VDW )=488.320 E(ELEC)=-17062.012 | | E(HARM)=0.000 E(CDIH)=13.766 E(NCS )=0.000 E(NOE )=31.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.073 E(kin)=50.124 temperature=3.495 | | Etotal =166.369 grad(E)=0.345 E(BOND)=38.849 E(ANGL)=45.120 | | E(DIHE)=17.997 E(IMPR)=30.415 E(VDW )=45.698 E(ELEC)=129.901 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.02274 0.03112 0.00825 ang. mom. [amu A/ps] : 11965.26949 44977.63067-285187.84793 kin. ener. [Kcal/mol] : 0.44676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5510.621 E(kin)=5023.028 temperature=350.194 | | Etotal =-10533.649 grad(E)=30.013 E(BOND)=1834.727 E(ANGL)=1506.996 | | E(DIHE)=2305.319 E(IMPR)=415.484 E(VDW )=565.556 E(ELEC)=-17200.999 | | E(HARM)=0.000 E(CDIH)=10.628 E(NCS )=0.000 E(NOE )=28.640 | | 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 622945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5995.491 E(kin)=5071.139 temperature=353.549 | | Etotal =-11066.630 grad(E)=29.157 E(BOND)=1755.804 E(ANGL)=1377.424 | | E(DIHE)=2287.369 E(IMPR)=329.028 E(VDW )=515.347 E(ELEC)=-17368.249 | | E(HARM)=0.000 E(CDIH)=14.941 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5806.550 E(kin)=5080.752 temperature=354.219 | | Etotal =-10887.302 grad(E)=29.467 E(BOND)=1795.034 E(ANGL)=1425.128 | | E(DIHE)=2290.826 E(IMPR)=332.723 E(VDW )=536.695 E(ELEC)=-17311.060 | | E(HARM)=0.000 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=30.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.821 E(kin)=44.748 temperature=3.120 | | Etotal =145.360 grad(E)=0.254 E(BOND)=34.810 E(ANGL)=38.586 | | E(DIHE)=7.182 E(IMPR)=23.930 E(VDW )=25.229 E(ELEC)=55.089 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5998.877 E(kin)=5000.803 temperature=348.645 | | Etotal =-10999.680 grad(E)=29.126 E(BOND)=1822.214 E(ANGL)=1408.205 | | E(DIHE)=2276.297 E(IMPR)=284.117 E(VDW )=430.185 E(ELEC)=-17280.114 | | E(HARM)=0.000 E(CDIH)=17.847 E(NCS )=0.000 E(NOE )=41.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6029.774 E(kin)=5018.839 temperature=349.902 | | Etotal =-11048.613 grad(E)=29.127 E(BOND)=1766.433 E(ANGL)=1424.393 | | E(DIHE)=2281.371 E(IMPR)=313.306 E(VDW )=504.282 E(ELEC)=-17382.031 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=29.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.977 E(kin)=32.341 temperature=2.255 | | Etotal =36.271 grad(E)=0.215 E(BOND)=24.328 E(ANGL)=32.168 | | E(DIHE)=8.881 E(IMPR)=10.514 E(VDW )=45.431 E(ELEC)=81.419 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5918.162 E(kin)=5049.795 temperature=352.060 | | Etotal =-10967.958 grad(E)=29.297 E(BOND)=1780.734 E(ANGL)=1424.760 | | E(DIHE)=2286.099 E(IMPR)=323.014 E(VDW )=520.488 E(ELEC)=-17346.546 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=29.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.855 E(kin)=49.825 temperature=3.474 | | Etotal =133.146 grad(E)=0.290 E(BOND)=33.261 E(ANGL)=35.524 | | E(DIHE)=9.358 E(IMPR)=20.877 E(VDW )=40.161 E(ELEC)=78.046 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=5.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5998.906 E(kin)=5043.923 temperature=351.651 | | Etotal =-11042.829 grad(E)=28.763 E(BOND)=1772.877 E(ANGL)=1417.621 | | E(DIHE)=2289.788 E(IMPR)=296.054 E(VDW )=393.452 E(ELEC)=-17256.022 | | E(HARM)=0.000 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=30.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6022.789 E(kin)=5020.435 temperature=350.014 | | Etotal =-11043.224 grad(E)=29.147 E(BOND)=1764.225 E(ANGL)=1420.560 | | E(DIHE)=2276.998 E(IMPR)=304.048 E(VDW )=406.080 E(ELEC)=-17262.391 | | E(HARM)=0.000 E(CDIH)=13.720 E(NCS )=0.000 E(NOE )=33.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.088 E(kin)=36.889 temperature=2.572 | | Etotal =41.487 grad(E)=0.235 E(BOND)=34.297 E(ANGL)=21.313 | | E(DIHE)=7.529 E(IMPR)=15.885 E(VDW )=18.261 E(ELEC)=35.301 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=3.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5953.038 E(kin)=5040.009 temperature=351.378 | | Etotal =-10993.047 grad(E)=29.247 E(BOND)=1775.231 E(ANGL)=1423.360 | | E(DIHE)=2283.065 E(IMPR)=316.692 E(VDW )=482.352 E(ELEC)=-17318.494 | | E(HARM)=0.000 E(CDIH)=13.571 E(NCS )=0.000 E(NOE )=31.176 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.980 E(kin)=47.960 temperature=3.344 | | Etotal =116.838 grad(E)=0.282 E(BOND)=34.499 E(ANGL)=31.570 | | E(DIHE)=9.782 E(IMPR)=21.322 E(VDW )=63.993 E(ELEC)=77.781 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=5.473 | | 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 618359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6071.550 E(kin)=4990.487 temperature=347.926 | | Etotal =-11062.037 grad(E)=29.244 E(BOND)=1796.411 E(ANGL)=1430.100 | | E(DIHE)=2289.568 E(IMPR)=296.299 E(VDW )=479.454 E(ELEC)=-17386.794 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=22.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6055.951 E(kin)=5029.052 temperature=350.614 | | Etotal =-11085.003 grad(E)=29.166 E(BOND)=1769.118 E(ANGL)=1418.701 | | E(DIHE)=2273.062 E(IMPR)=307.775 E(VDW )=440.343 E(ELEC)=-17337.536 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=32.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.454 E(kin)=31.530 temperature=2.198 | | Etotal =39.628 grad(E)=0.189 E(BOND)=35.428 E(ANGL)=23.737 | | E(DIHE)=11.309 E(IMPR)=11.183 E(VDW )=21.636 E(ELEC)=47.714 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5978.766 E(kin)=5037.270 temperature=351.187 | | Etotal =-11016.036 grad(E)=29.227 E(BOND)=1773.703 E(ANGL)=1422.195 | | E(DIHE)=2280.564 E(IMPR)=314.463 E(VDW )=471.850 E(ELEC)=-17323.254 | | E(HARM)=0.000 E(CDIH)=12.992 E(NCS )=0.000 E(NOE )=31.451 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.108 E(kin)=44.678 temperature=3.115 | | Etotal =110.528 grad(E)=0.264 E(BOND)=34.835 E(ANGL)=29.874 | | E(DIHE)=11.068 E(IMPR)=19.676 E(VDW )=59.323 E(ELEC)=71.934 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.00879 -0.03035 0.01279 ang. mom. [amu A/ps] :-205703.53488 114633.69308 80544.31212 kin. ener. [Kcal/mol] : 0.33407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6228.424 E(kin)=4702.006 temperature=327.813 | | Etotal =-10930.430 grad(E)=29.286 E(BOND)=1763.733 E(ANGL)=1475.866 | | E(DIHE)=2289.568 E(IMPR)=414.818 E(VDW )=479.454 E(ELEC)=-17386.794 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=22.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6735.381 E(kin)=4691.483 temperature=327.080 | | Etotal =-11426.864 grad(E)=28.059 E(BOND)=1712.738 E(ANGL)=1323.038 | | E(DIHE)=2280.389 E(IMPR)=275.270 E(VDW )=428.409 E(ELEC)=-17485.926 | | E(HARM)=0.000 E(CDIH)=14.363 E(NCS )=0.000 E(NOE )=24.855 | | 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)=-6549.957 E(kin)=4723.386 temperature=329.304 | | Etotal =-11273.343 grad(E)=28.389 E(BOND)=1720.374 E(ANGL)=1350.739 | | E(DIHE)=2282.082 E(IMPR)=312.791 E(VDW )=470.478 E(ELEC)=-17448.724 | | E(HARM)=0.000 E(CDIH)=11.449 E(NCS )=0.000 E(NOE )=27.466 | | 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)=149.913 E(kin)=40.811 temperature=2.845 | | Etotal =123.658 grad(E)=0.315 E(BOND)=31.257 E(ANGL)=41.843 | | E(DIHE)=5.470 E(IMPR)=32.200 E(VDW )=13.605 E(ELEC)=40.313 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6832.309 E(kin)=4679.163 temperature=326.221 | | Etotal =-11511.472 grad(E)=27.539 E(BOND)=1670.136 E(ANGL)=1306.754 | | E(DIHE)=2272.848 E(IMPR)=288.057 E(VDW )=574.458 E(ELEC)=-17667.834 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=28.636 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6813.317 E(kin)=4672.295 temperature=325.742 | | Etotal =-11485.612 grad(E)=27.956 E(BOND)=1685.401 E(ANGL)=1327.104 | | E(DIHE)=2271.952 E(IMPR)=296.107 E(VDW )=506.633 E(ELEC)=-17613.778 | | E(HARM)=0.000 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=27.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.782 E(kin)=36.431 temperature=2.540 | | Etotal =43.161 grad(E)=0.383 E(BOND)=29.537 E(ANGL)=22.438 | | E(DIHE)=5.051 E(IMPR)=7.148 E(VDW )=66.956 E(ELEC)=85.614 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=2.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6681.637 E(kin)=4697.841 temperature=327.523 | | Etotal =-11379.478 grad(E)=28.173 E(BOND)=1702.887 E(ANGL)=1338.921 | | E(DIHE)=2277.017 E(IMPR)=304.449 E(VDW )=488.555 E(ELEC)=-17531.251 | | E(HARM)=0.000 E(CDIH)=12.441 E(NCS )=0.000 E(NOE )=27.502 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.725 E(kin)=46.357 temperature=3.232 | | Etotal =140.860 grad(E)=0.412 E(BOND)=35.079 E(ANGL)=35.592 | | E(DIHE)=7.306 E(IMPR)=24.770 E(VDW )=51.584 E(ELEC)=106.246 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=3.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6967.998 E(kin)=4688.044 temperature=326.840 | | Etotal =-11656.042 grad(E)=27.506 E(BOND)=1613.457 E(ANGL)=1265.788 | | E(DIHE)=2279.631 E(IMPR)=282.798 E(VDW )=564.187 E(ELEC)=-17696.627 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=28.327 | | 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)=-6916.330 E(kin)=4679.180 temperature=326.222 | | Etotal =-11595.510 grad(E)=27.807 E(BOND)=1670.529 E(ANGL)=1300.663 | | E(DIHE)=2275.191 E(IMPR)=293.218 E(VDW )=548.604 E(ELEC)=-17726.398 | | E(HARM)=0.000 E(CDIH)=12.285 E(NCS )=0.000 E(NOE )=30.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.876 E(kin)=30.491 temperature=2.126 | | Etotal =52.878 grad(E)=0.268 E(BOND)=26.962 E(ANGL)=29.652 | | E(DIHE)=8.329 E(IMPR)=11.774 E(VDW )=13.888 E(ELEC)=49.121 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=2.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6759.868 E(kin)=4691.620 temperature=327.089 | | Etotal =-11451.489 grad(E)=28.051 E(BOND)=1692.101 E(ANGL)=1326.169 | | E(DIHE)=2276.408 E(IMPR)=300.705 E(VDW )=508.572 E(ELEC)=-17596.300 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=28.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.468 E(kin)=42.660 temperature=2.974 | | Etotal =156.623 grad(E)=0.409 E(BOND)=35.991 E(ANGL)=38.248 | | E(DIHE)=7.710 E(IMPR)=21.983 E(VDW )=51.376 E(ELEC)=129.586 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=3.467 | | 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 625757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7077.382 E(kin)=4664.092 temperature=325.170 | | Etotal =-11741.474 grad(E)=27.567 E(BOND)=1643.220 E(ANGL)=1229.862 | | E(DIHE)=2277.521 E(IMPR)=296.018 E(VDW )=672.517 E(ELEC)=-17899.622 | | E(HARM)=0.000 E(CDIH)=12.915 E(NCS )=0.000 E(NOE )=26.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7009.792 E(kin)=4675.025 temperature=325.932 | | Etotal =-11684.817 grad(E)=27.654 E(BOND)=1666.935 E(ANGL)=1281.363 | | E(DIHE)=2282.257 E(IMPR)=294.733 E(VDW )=617.583 E(ELEC)=-17866.446 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=24.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.133 E(kin)=24.726 temperature=1.724 | | Etotal =49.079 grad(E)=0.226 E(BOND)=29.988 E(ANGL)=29.388 | | E(DIHE)=5.070 E(IMPR)=12.474 E(VDW )=27.511 E(ELEC)=64.066 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=3.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6822.349 E(kin)=4687.472 temperature=326.800 | | Etotal =-11509.821 grad(E)=27.952 E(BOND)=1685.810 E(ANGL)=1314.967 | | E(DIHE)=2277.870 E(IMPR)=299.212 E(VDW )=535.825 E(ELEC)=-17663.836 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=27.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.105 E(kin)=39.616 temperature=2.762 | | Etotal =170.904 grad(E)=0.409 E(BOND)=36.264 E(ANGL)=41.103 | | E(DIHE)=7.578 E(IMPR)=20.200 E(VDW )=66.310 E(ELEC)=165.239 | | E(HARM)=0.000 E(CDIH)=3.659 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.03758 0.04240 -0.01177 ang. mom. [amu A/ps] : 101437.94757 70725.23465 -77319.29624 kin. ener. [Kcal/mol] : 0.96280 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7327.200 E(kin)=4288.794 temperature=299.005 | | Etotal =-11615.994 grad(E)=27.764 E(BOND)=1614.587 E(ANGL)=1268.255 | | E(DIHE)=2277.521 E(IMPR)=411.739 E(VDW )=672.517 E(ELEC)=-17899.622 | | E(HARM)=0.000 E(CDIH)=12.915 E(NCS )=0.000 E(NOE )=26.094 | | 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 629211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7677.481 E(kin)=4344.565 temperature=302.893 | | Etotal =-12022.046 grad(E)=26.922 E(BOND)=1576.780 E(ANGL)=1206.958 | | E(DIHE)=2261.394 E(IMPR)=278.039 E(VDW )=633.329 E(ELEC)=-18015.150 | | E(HARM)=0.000 E(CDIH)=7.782 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7522.377 E(kin)=4346.616 temperature=303.036 | | Etotal =-11868.993 grad(E)=27.467 E(BOND)=1606.523 E(ANGL)=1272.466 | | E(DIHE)=2274.417 E(IMPR)=303.305 E(VDW )=641.754 E(ELEC)=-18005.534 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=26.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.936 E(kin)=40.150 temperature=2.799 | | Etotal =101.346 grad(E)=0.302 E(BOND)=36.502 E(ANGL)=30.701 | | E(DIHE)=6.395 E(IMPR)=23.791 E(VDW )=28.130 E(ELEC)=37.091 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=3.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7754.987 E(kin)=4226.014 temperature=294.628 | | Etotal =-11981.001 grad(E)=27.360 E(BOND)=1587.826 E(ANGL)=1293.071 | | E(DIHE)=2259.512 E(IMPR)=283.563 E(VDW )=665.877 E(ELEC)=-18113.711 | | E(HARM)=0.000 E(CDIH)=13.895 E(NCS )=0.000 E(NOE )=28.965 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7717.655 E(kin)=4310.507 temperature=300.519 | | Etotal =-12028.162 grad(E)=27.140 E(BOND)=1586.620 E(ANGL)=1249.483 | | E(DIHE)=2264.452 E(IMPR)=280.862 E(VDW )=651.513 E(ELEC)=-18101.695 | | E(HARM)=0.000 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=27.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.598 E(kin)=32.430 temperature=2.261 | | Etotal =44.260 grad(E)=0.275 E(BOND)=32.306 E(ANGL)=25.139 | | E(DIHE)=3.595 E(IMPR)=11.364 E(VDW )=9.612 E(ELEC)=37.748 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=2.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7620.016 E(kin)=4328.562 temperature=301.778 | | Etotal =-11948.577 grad(E)=27.303 E(BOND)=1596.571 E(ANGL)=1260.975 | | E(DIHE)=2269.434 E(IMPR)=292.084 E(VDW )=646.633 E(ELEC)=-18053.615 | | E(HARM)=0.000 E(CDIH)=12.299 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 100 steps ----------------------- | E(kin)+E(total)=125.335 E(kin)=40.717 temperature=2.839 | | Etotal =111.574 grad(E)=0.332 E(BOND)=35.876 E(ANGL)=30.320 | | E(DIHE)=7.193 E(IMPR)=21.760 E(VDW )=21.579 E(ELEC)=60.927 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7791.451 E(kin)=4308.694 temperature=300.393 | | Etotal =-12100.145 grad(E)=27.180 E(BOND)=1568.881 E(ANGL)=1288.245 | | E(DIHE)=2264.960 E(IMPR)=248.418 E(VDW )=633.966 E(ELEC)=-18148.304 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=26.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7746.048 E(kin)=4310.027 temperature=300.486 | | Etotal =-12056.075 grad(E)=27.117 E(BOND)=1584.357 E(ANGL)=1245.294 | | E(DIHE)=2261.071 E(IMPR)=278.908 E(VDW )=653.375 E(ELEC)=-18119.480 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=26.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.047 E(kin)=29.674 temperature=2.069 | | Etotal =46.839 grad(E)=0.162 E(BOND)=26.506 E(ANGL)=21.914 | | E(DIHE)=3.630 E(IMPR)=13.418 E(VDW )=32.354 E(ELEC)=30.092 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=2.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7662.027 E(kin)=4322.383 temperature=301.347 | | Etotal =-11984.410 grad(E)=27.241 E(BOND)=1592.500 E(ANGL)=1255.748 | | E(DIHE)=2266.647 E(IMPR)=287.692 E(VDW )=648.880 E(ELEC)=-18075.570 | | E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=26.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.049 E(kin)=38.407 temperature=2.678 | | Etotal =107.696 grad(E)=0.300 E(BOND)=33.547 E(ANGL)=28.768 | | E(DIHE)=7.377 E(IMPR)=20.353 E(VDW )=25.874 E(ELEC)=61.160 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=2.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7809.810 E(kin)=4305.872 temperature=300.196 | | Etotal =-12115.682 grad(E)=27.339 E(BOND)=1580.742 E(ANGL)=1261.163 | | E(DIHE)=2267.567 E(IMPR)=279.625 E(VDW )=694.956 E(ELEC)=-18241.400 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=32.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7820.424 E(kin)=4305.244 temperature=300.152 | | Etotal =-12125.668 grad(E)=27.029 E(BOND)=1580.597 E(ANGL)=1226.466 | | E(DIHE)=2267.183 E(IMPR)=274.675 E(VDW )=634.816 E(ELEC)=-18151.840 | | E(HARM)=0.000 E(CDIH)=11.665 E(NCS )=0.000 E(NOE )=30.769 | | 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)=12.335 E(kin)=27.366 temperature=1.908 | | Etotal =27.016 grad(E)=0.184 E(BOND)=29.172 E(ANGL)=26.574 | | E(DIHE)=6.083 E(IMPR)=12.948 E(VDW )=31.641 E(ELEC)=54.664 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7701.626 E(kin)=4318.098 temperature=301.048 | | Etotal =-12019.724 grad(E)=27.188 E(BOND)=1589.524 E(ANGL)=1248.427 | | E(DIHE)=2266.781 E(IMPR)=284.438 E(VDW )=645.364 E(ELEC)=-18094.637 | | E(HARM)=0.000 E(CDIH)=12.504 E(NCS )=0.000 E(NOE )=27.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.705 E(kin)=36.724 temperature=2.560 | | Etotal =112.350 grad(E)=0.291 E(BOND)=32.915 E(ANGL)=30.952 | | E(DIHE)=7.080 E(IMPR)=19.605 E(VDW )=28.097 E(ELEC)=68.141 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.02601 0.00592 0.01419 ang. mom. [amu A/ps] : 43453.39897-139250.50563 58000.07216 kin. ener. [Kcal/mol] : 0.26245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8112.020 E(kin)=3898.531 temperature=271.797 | | Etotal =-12010.551 grad(E)=27.682 E(BOND)=1554.142 E(ANGL)=1302.499 | | E(DIHE)=2267.567 E(IMPR)=370.020 E(VDW )=694.956 E(ELEC)=-18241.400 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=32.095 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8479.113 E(kin)=3937.017 temperature=274.480 | | Etotal =-12416.130 grad(E)=26.172 E(BOND)=1493.595 E(ANGL)=1141.871 | | E(DIHE)=2263.273 E(IMPR)=285.959 E(VDW )=686.500 E(ELEC)=-18329.615 | | E(HARM)=0.000 E(CDIH)=14.240 E(NCS )=0.000 E(NOE )=28.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8371.580 E(kin)=3988.484 temperature=278.068 | | Etotal =-12360.064 grad(E)=26.482 E(BOND)=1518.650 E(ANGL)=1157.745 | | E(DIHE)=2269.958 E(IMPR)=274.782 E(VDW )=670.235 E(ELEC)=-18294.175 | | E(HARM)=0.000 E(CDIH)=13.055 E(NCS )=0.000 E(NOE )=29.686 | | 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)=117.048 E(kin)=51.704 temperature=3.605 | | Etotal =91.628 grad(E)=0.361 E(BOND)=26.744 E(ANGL)=45.651 | | E(DIHE)=5.934 E(IMPR)=16.880 E(VDW )=38.636 E(ELEC)=47.336 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8567.865 E(kin)=3968.695 temperature=276.689 | | Etotal =-12536.560 grad(E)=26.164 E(BOND)=1475.854 E(ANGL)=1140.852 | | E(DIHE)=2241.940 E(IMPR)=275.130 E(VDW )=666.543 E(ELEC)=-18376.992 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=28.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8530.167 E(kin)=3956.417 temperature=275.833 | | Etotal =-12486.585 grad(E)=26.285 E(BOND)=1501.366 E(ANGL)=1149.803 | | E(DIHE)=2253.117 E(IMPR)=260.291 E(VDW )=642.504 E(ELEC)=-18335.282 | | E(HARM)=0.000 E(CDIH)=11.673 E(NCS )=0.000 E(NOE )=29.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.473 E(kin)=19.457 temperature=1.356 | | Etotal =36.982 grad(E)=0.184 E(BOND)=27.990 E(ANGL)=20.586 | | E(DIHE)=5.904 E(IMPR)=11.837 E(VDW )=19.942 E(ELEC)=46.972 | | E(HARM)=0.000 E(CDIH)=2.226 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8450.874 E(kin)=3972.451 temperature=276.950 | | Etotal =-12423.324 grad(E)=26.384 E(BOND)=1510.008 E(ANGL)=1153.774 | | E(DIHE)=2261.538 E(IMPR)=267.536 E(VDW )=656.369 E(ELEC)=-18314.729 | | E(HARM)=0.000 E(CDIH)=12.364 E(NCS )=0.000 E(NOE )=29.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.332 E(kin)=42.226 temperature=2.944 | | Etotal =94.253 grad(E)=0.303 E(BOND)=28.706 E(ANGL)=35.633 | | E(DIHE)=10.293 E(IMPR)=16.279 E(VDW )=33.726 E(ELEC)=51.439 | | E(HARM)=0.000 E(CDIH)=2.911 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 631971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8675.094 E(kin)=3967.776 temperature=276.625 | | Etotal =-12642.871 grad(E)=25.947 E(BOND)=1469.776 E(ANGL)=1100.043 | | E(DIHE)=2246.179 E(IMPR)=244.419 E(VDW )=815.701 E(ELEC)=-18553.952 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=21.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8635.846 E(kin)=3957.513 temperature=275.909 | | Etotal =-12593.359 grad(E)=26.120 E(BOND)=1500.899 E(ANGL)=1119.320 | | E(DIHE)=2256.316 E(IMPR)=257.520 E(VDW )=753.798 E(ELEC)=-18521.753 | | E(HARM)=0.000 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=29.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.108 E(kin)=25.180 temperature=1.755 | | Etotal =35.749 grad(E)=0.169 E(BOND)=30.823 E(ANGL)=22.664 | | E(DIHE)=7.420 E(IMPR)=14.265 E(VDW )=37.491 E(ELEC)=49.960 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8512.531 E(kin)=3967.471 temperature=276.603 | | Etotal =-12480.002 grad(E)=26.296 E(BOND)=1506.972 E(ANGL)=1142.290 | | E(DIHE)=2259.797 E(IMPR)=264.197 E(VDW )=688.846 E(ELEC)=-18383.737 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=29.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.945 E(kin)=38.074 temperature=2.654 | | Etotal =113.019 grad(E)=0.293 E(BOND)=29.740 E(ANGL)=35.798 | | E(DIHE)=9.749 E(IMPR)=16.334 E(VDW )=57.760 E(ELEC)=110.092 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8706.768 E(kin)=3943.561 temperature=274.936 | | Etotal =-12650.329 grad(E)=25.879 E(BOND)=1515.130 E(ANGL)=1085.487 | | E(DIHE)=2255.240 E(IMPR)=253.903 E(VDW )=748.895 E(ELEC)=-18548.529 | | E(HARM)=0.000 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=27.542 | | 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)=-8719.952 E(kin)=3947.888 temperature=275.238 | | Etotal =-12667.840 grad(E)=26.003 E(BOND)=1490.742 E(ANGL)=1117.094 | | E(DIHE)=2256.808 E(IMPR)=258.509 E(VDW )=754.951 E(ELEC)=-18590.620 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=30.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.316 E(kin)=30.058 temperature=2.096 | | Etotal =35.228 grad(E)=0.253 E(BOND)=26.947 E(ANGL)=25.292 | | E(DIHE)=6.808 E(IMPR)=14.046 E(VDW )=34.202 E(ELEC)=34.656 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=8.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8564.386 E(kin)=3962.575 temperature=276.262 | | Etotal =-12526.962 grad(E)=26.223 E(BOND)=1502.914 E(ANGL)=1135.991 | | E(DIHE)=2259.050 E(IMPR)=262.775 E(VDW )=705.372 E(ELEC)=-18435.458 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=29.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.214 E(kin)=37.215 temperature=2.595 | | Etotal =128.474 grad(E)=0.311 E(BOND)=29.905 E(ANGL)=35.214 | | E(DIHE)=9.195 E(IMPR)=15.984 E(VDW )=60.116 E(ELEC)=131.968 | | E(HARM)=0.000 E(CDIH)=2.979 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.04897 0.00531 -0.06598 ang. mom. [amu A/ps] : -92644.79054 54241.59616-101988.49816 kin. ener. [Kcal/mol] : 1.94954 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8921.266 E(kin)=3636.438 temperature=253.524 | | Etotal =-12557.705 grad(E)=26.281 E(BOND)=1489.098 E(ANGL)=1121.675 | | E(DIHE)=2255.240 E(IMPR)=336.371 E(VDW )=748.895 E(ELEC)=-18548.529 | | E(HARM)=0.000 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=27.542 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9459.594 E(kin)=3607.990 temperature=251.541 | | Etotal =-13067.583 grad(E)=24.733 E(BOND)=1364.743 E(ANGL)=1028.271 | | E(DIHE)=2273.735 E(IMPR)=250.083 E(VDW )=796.190 E(ELEC)=-18825.609 | | E(HARM)=0.000 E(CDIH)=11.585 E(NCS )=0.000 E(NOE )=33.420 | | 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)=-9270.040 E(kin)=3650.307 temperature=254.491 | | Etotal =-12920.347 grad(E)=25.189 E(BOND)=1414.859 E(ANGL)=1056.494 | | E(DIHE)=2262.589 E(IMPR)=252.426 E(VDW )=725.850 E(ELEC)=-18678.213 | | E(HARM)=0.000 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=32.686 | | 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)=155.652 E(kin)=48.133 temperature=3.356 | | Etotal =124.172 grad(E)=0.326 E(BOND)=32.208 E(ANGL)=30.401 | | E(DIHE)=8.089 E(IMPR)=20.762 E(VDW )=43.611 E(ELEC)=104.544 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=6.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9469.552 E(kin)=3584.516 temperature=249.905 | | Etotal =-13054.068 grad(E)=24.674 E(BOND)=1381.747 E(ANGL)=1062.293 | | E(DIHE)=2260.984 E(IMPR)=236.867 E(VDW )=837.933 E(ELEC)=-18874.594 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=33.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9436.717 E(kin)=3586.765 temperature=250.061 | | Etotal =-13023.481 grad(E)=24.940 E(BOND)=1402.391 E(ANGL)=1042.115 | | E(DIHE)=2267.314 E(IMPR)=248.247 E(VDW )=815.946 E(ELEC)=-18840.915 | | E(HARM)=0.000 E(CDIH)=12.361 E(NCS )=0.000 E(NOE )=29.059 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.317 E(kin)=28.488 temperature=1.986 | | Etotal =32.983 grad(E)=0.236 E(BOND)=26.381 E(ANGL)=17.519 | | E(DIHE)=7.204 E(IMPR)=10.834 E(VDW )=32.147 E(ELEC)=46.337 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=3.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9353.378 E(kin)=3618.536 temperature=252.276 | | Etotal =-12971.914 grad(E)=25.065 E(BOND)=1408.625 E(ANGL)=1049.305 | | E(DIHE)=2264.952 E(IMPR)=250.337 E(VDW )=770.898 E(ELEC)=-18759.564 | | E(HARM)=0.000 E(CDIH)=12.661 E(NCS )=0.000 E(NOE )=30.872 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.661 E(kin)=50.730 temperature=3.537 | | Etotal =104.463 grad(E)=0.311 E(BOND)=30.092 E(ANGL)=25.831 | | E(DIHE)=8.015 E(IMPR)=16.691 E(VDW )=59.135 E(ELEC)=114.701 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=5.473 | | 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 634944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9519.979 E(kin)=3600.177 temperature=250.996 | | Etotal =-13120.156 grad(E)=24.722 E(BOND)=1368.740 E(ANGL)=1018.520 | | E(DIHE)=2262.945 E(IMPR)=252.127 E(VDW )=769.983 E(ELEC)=-18842.065 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=37.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9508.991 E(kin)=3592.578 temperature=250.467 | | Etotal =-13101.569 grad(E)=24.772 E(BOND)=1395.169 E(ANGL)=1029.833 | | E(DIHE)=2266.679 E(IMPR)=245.745 E(VDW )=791.349 E(ELEC)=-18877.449 | | E(HARM)=0.000 E(CDIH)=13.554 E(NCS )=0.000 E(NOE )=33.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.121 E(kin)=28.974 temperature=2.020 | | Etotal =35.373 grad(E)=0.292 E(BOND)=25.164 E(ANGL)=20.023 | | E(DIHE)=2.767 E(IMPR)=6.524 E(VDW )=22.075 E(ELEC)=24.418 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=2.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9405.249 E(kin)=3609.883 temperature=251.673 | | Etotal =-13015.132 grad(E)=24.967 E(BOND)=1404.140 E(ANGL)=1042.814 | | E(DIHE)=2265.527 E(IMPR)=248.806 E(VDW )=777.715 E(ELEC)=-18798.859 | | E(HARM)=0.000 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=31.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.744 E(kin)=46.317 temperature=3.229 | | Etotal =106.900 grad(E)=0.334 E(BOND)=29.240 E(ANGL)=25.744 | | E(DIHE)=6.786 E(IMPR)=14.304 E(VDW )=50.860 E(ELEC)=109.808 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=4.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9519.741 E(kin)=3602.943 temperature=251.189 | | Etotal =-13122.684 grad(E)=24.823 E(BOND)=1355.717 E(ANGL)=1032.363 | | E(DIHE)=2258.722 E(IMPR)=234.241 E(VDW )=798.601 E(ELEC)=-18841.316 | | E(HARM)=0.000 E(CDIH)=13.033 E(NCS )=0.000 E(NOE )=25.955 | | 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)=-9522.799 E(kin)=3586.465 temperature=250.040 | | Etotal =-13109.265 grad(E)=24.729 E(BOND)=1390.742 E(ANGL)=1032.911 | | E(DIHE)=2259.726 E(IMPR)=242.027 E(VDW )=770.335 E(ELEC)=-18847.312 | | E(HARM)=0.000 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=30.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.251 E(kin)=24.588 temperature=1.714 | | Etotal =28.389 grad(E)=0.196 E(BOND)=25.767 E(ANGL)=21.045 | | E(DIHE)=4.271 E(IMPR)=6.615 E(VDW )=20.217 E(ELEC)=18.978 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=3.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9434.637 E(kin)=3604.029 temperature=251.265 | | Etotal =-13038.666 grad(E)=24.908 E(BOND)=1400.790 E(ANGL)=1040.338 | | E(DIHE)=2264.077 E(IMPR)=247.111 E(VDW )=775.870 E(ELEC)=-18810.972 | | E(HARM)=0.000 E(CDIH)=12.632 E(NCS )=0.000 E(NOE )=31.488 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.394 E(kin)=43.162 temperature=3.009 | | Etotal =102.145 grad(E)=0.323 E(BOND)=28.998 E(ANGL)=25.023 | | E(DIHE)=6.738 E(IMPR)=13.153 E(VDW )=45.304 E(ELEC)=97.845 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.01336 -0.02978 -0.00257 ang. mom. [amu A/ps] : 4898.79278 44291.21217 213012.26008 kin. ener. [Kcal/mol] : 0.30821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9724.088 E(kin)=3312.599 temperature=230.947 | | Etotal =-13036.686 grad(E)=25.527 E(BOND)=1333.527 E(ANGL)=1068.271 | | E(DIHE)=2258.722 E(IMPR)=306.521 E(VDW )=798.601 E(ELEC)=-18841.316 | | E(HARM)=0.000 E(CDIH)=13.033 E(NCS )=0.000 E(NOE )=25.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10263.383 E(kin)=3240.669 temperature=225.932 | | Etotal =-13504.051 grad(E)=23.808 E(BOND)=1289.750 E(ANGL)=967.178 | | E(DIHE)=2252.504 E(IMPR)=222.390 E(VDW )=818.310 E(ELEC)=-19102.370 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=36.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10071.776 E(kin)=3290.891 temperature=229.434 | | Etotal =-13362.667 grad(E)=24.474 E(BOND)=1340.842 E(ANGL)=976.645 | | E(DIHE)=2255.324 E(IMPR)=242.070 E(VDW )=790.090 E(ELEC)=-19007.800 | | E(HARM)=0.000 E(CDIH)=12.087 E(NCS )=0.000 E(NOE )=28.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.201 E(kin)=36.491 temperature=2.544 | | Etotal =130.932 grad(E)=0.347 E(BOND)=39.724 E(ANGL)=34.514 | | E(DIHE)=7.351 E(IMPR)=12.632 E(VDW )=16.369 E(ELEC)=65.996 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=3.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10315.796 E(kin)=3237.552 temperature=225.715 | | Etotal =-13553.349 grad(E)=23.919 E(BOND)=1305.322 E(ANGL)=948.972 | | E(DIHE)=2240.799 E(IMPR)=238.587 E(VDW )=943.900 E(ELEC)=-19269.880 | | E(HARM)=0.000 E(CDIH)=13.284 E(NCS )=0.000 E(NOE )=25.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10283.873 E(kin)=3234.275 temperature=225.486 | | Etotal =-13518.148 grad(E)=24.065 E(BOND)=1321.742 E(ANGL)=943.235 | | E(DIHE)=2249.323 E(IMPR)=234.084 E(VDW )=907.085 E(ELEC)=-19215.773 | | E(HARM)=0.000 E(CDIH)=12.737 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.305 E(kin)=25.894 temperature=1.805 | | Etotal =33.151 grad(E)=0.267 E(BOND)=34.652 E(ANGL)=18.105 | | E(DIHE)=3.565 E(IMPR)=9.203 E(VDW )=36.307 E(ELEC)=41.370 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=2.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10177.825 E(kin)=3262.583 temperature=227.460 | | Etotal =-13440.408 grad(E)=24.270 E(BOND)=1331.292 E(ANGL)=959.940 | | E(DIHE)=2252.323 E(IMPR)=238.077 E(VDW )=848.587 E(ELEC)=-19111.786 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=28.747 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.866 E(kin)=42.455 temperature=2.960 | | Etotal =123.145 grad(E)=0.371 E(BOND)=38.478 E(ANGL)=32.227 | | E(DIHE)=6.509 E(IMPR)=11.751 E(VDW )=64.923 E(ELEC)=117.672 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10432.116 E(kin)=3212.217 temperature=223.949 | | Etotal =-13644.333 grad(E)=23.559 E(BOND)=1294.420 E(ANGL)=928.154 | | E(DIHE)=2247.902 E(IMPR)=228.793 E(VDW )=886.752 E(ELEC)=-19266.096 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=25.411 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10401.498 E(kin)=3240.311 temperature=225.907 | | Etotal =-13641.809 grad(E)=23.856 E(BOND)=1309.186 E(ANGL)=932.358 | | E(DIHE)=2244.165 E(IMPR)=222.059 E(VDW )=921.287 E(ELEC)=-19312.644 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=29.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.353 E(kin)=26.134 temperature=1.822 | | Etotal =31.106 grad(E)=0.275 E(BOND)=43.626 E(ANGL)=16.437 | | E(DIHE)=4.099 E(IMPR)=8.906 E(VDW )=37.495 E(ELEC)=53.025 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=4.420 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10252.382 E(kin)=3255.159 temperature=226.942 | | Etotal =-13507.541 grad(E)=24.132 E(BOND)=1323.923 E(ANGL)=950.746 | | E(DIHE)=2249.604 E(IMPR)=232.738 E(VDW )=872.821 E(ELEC)=-19178.739 | | E(HARM)=0.000 E(CDIH)=12.534 E(NCS )=0.000 E(NOE )=28.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.080 E(kin)=39.237 temperature=2.735 | | Etotal =139.450 grad(E)=0.394 E(BOND)=41.594 E(ANGL)=30.846 | | E(DIHE)=6.974 E(IMPR)=13.248 E(VDW )=66.732 E(ELEC)=138.324 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10415.055 E(kin)=3233.631 temperature=225.442 | | Etotal =-13648.685 grad(E)=23.620 E(BOND)=1344.935 E(ANGL)=915.625 | | E(DIHE)=2257.981 E(IMPR)=221.789 E(VDW )=826.514 E(ELEC)=-19254.313 | | E(HARM)=0.000 E(CDIH)=8.773 E(NCS )=0.000 E(NOE )=30.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10397.713 E(kin)=3225.796 temperature=224.895 | | Etotal =-13623.509 grad(E)=23.820 E(BOND)=1307.457 E(ANGL)=930.249 | | E(DIHE)=2251.517 E(IMPR)=221.742 E(VDW )=866.530 E(ELEC)=-19241.398 | | E(HARM)=0.000 E(CDIH)=11.905 E(NCS )=0.000 E(NOE )=28.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.775 E(kin)=25.412 temperature=1.772 | | Etotal =26.397 grad(E)=0.208 E(BOND)=41.788 E(ANGL)=18.669 | | E(DIHE)=5.302 E(IMPR)=8.070 E(VDW )=27.715 E(ELEC)=28.220 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=4.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10288.715 E(kin)=3247.818 temperature=226.431 | | Etotal =-13536.533 grad(E)=24.054 E(BOND)=1319.807 E(ANGL)=945.622 | | E(DIHE)=2250.082 E(IMPR)=229.989 E(VDW )=871.248 E(ELEC)=-19194.404 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=28.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.960 E(kin)=38.441 temperature=2.680 | | Etotal =131.455 grad(E)=0.381 E(BOND)=42.249 E(ANGL)=29.657 | | E(DIHE)=6.648 E(IMPR)=13.061 E(VDW )=59.492 E(ELEC)=123.634 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=3.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.02587 0.04678 0.02687 ang. mom. [amu A/ps] : 158660.72802 -63455.99690 -85254.93813 kin. ener. [Kcal/mol] : 1.02925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10732.203 E(kin)=2889.080 temperature=201.420 | | Etotal =-13621.284 grad(E)=23.778 E(BOND)=1324.460 E(ANGL)=947.672 | | E(DIHE)=2257.981 E(IMPR)=237.619 E(VDW )=826.514 E(ELEC)=-19254.313 | | E(HARM)=0.000 E(CDIH)=8.773 E(NCS )=0.000 E(NOE )=30.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11124.392 E(kin)=2883.773 temperature=201.050 | | Etotal =-14008.165 grad(E)=22.602 E(BOND)=1248.285 E(ANGL)=854.857 | | E(DIHE)=2250.674 E(IMPR)=218.464 E(VDW )=899.009 E(ELEC)=-19519.050 | | E(HARM)=0.000 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10967.931 E(kin)=2916.106 temperature=203.304 | | Etotal =-13884.037 grad(E)=23.088 E(BOND)=1258.561 E(ANGL)=867.314 | | E(DIHE)=2249.013 E(IMPR)=222.129 E(VDW )=847.175 E(ELEC)=-19369.849 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=29.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.844 E(kin)=29.143 temperature=2.032 | | Etotal =102.845 grad(E)=0.283 E(BOND)=29.203 E(ANGL)=22.879 | | E(DIHE)=4.209 E(IMPR)=8.547 E(VDW )=35.912 E(ELEC)=98.349 | | E(HARM)=0.000 E(CDIH)=2.862 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 641326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11189.522 E(kin)=2858.807 temperature=199.310 | | Etotal =-14048.329 grad(E)=22.849 E(BOND)=1251.266 E(ANGL)=855.224 | | E(DIHE)=2236.837 E(IMPR)=221.408 E(VDW )=967.504 E(ELEC)=-19620.657 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=25.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11155.816 E(kin)=2876.695 temperature=200.557 | | Etotal =-14032.512 grad(E)=22.699 E(BOND)=1237.977 E(ANGL)=854.992 | | E(DIHE)=2245.107 E(IMPR)=214.369 E(VDW )=954.085 E(ELEC)=-19577.246 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=26.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.748 E(kin)=15.314 temperature=1.068 | | Etotal =29.257 grad(E)=0.160 E(BOND)=26.861 E(ANGL)=15.143 | | E(DIHE)=6.117 E(IMPR)=6.952 E(VDW )=25.128 E(ELEC)=28.535 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=4.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11061.873 E(kin)=2896.401 temperature=201.931 | | Etotal =-13958.274 grad(E)=22.894 E(BOND)=1248.269 E(ANGL)=861.153 | | E(DIHE)=2247.060 E(IMPR)=218.249 E(VDW )=900.630 E(ELEC)=-19473.548 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=27.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.353 E(kin)=30.499 temperature=2.126 | | Etotal =105.961 grad(E)=0.301 E(BOND)=29.884 E(ANGL)=20.355 | | E(DIHE)=5.602 E(IMPR)=8.703 E(VDW )=61.790 E(ELEC)=126.478 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=3.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11218.341 E(kin)=2870.411 temperature=200.119 | | Etotal =-14088.752 grad(E)=22.543 E(BOND)=1287.482 E(ANGL)=832.811 | | E(DIHE)=2241.601 E(IMPR)=195.267 E(VDW )=1005.718 E(ELEC)=-19695.499 | | E(HARM)=0.000 E(CDIH)=11.392 E(NCS )=0.000 E(NOE )=32.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11218.706 E(kin)=2872.256 temperature=200.247 | | Etotal =-14090.962 grad(E)=22.566 E(BOND)=1245.665 E(ANGL)=850.152 | | E(DIHE)=2238.033 E(IMPR)=211.111 E(VDW )=1014.082 E(ELEC)=-19693.659 | | E(HARM)=0.000 E(CDIH)=12.301 E(NCS )=0.000 E(NOE )=31.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.490 E(kin)=21.588 temperature=1.505 | | Etotal =21.071 grad(E)=0.166 E(BOND)=30.741 E(ANGL)=15.155 | | E(DIHE)=3.339 E(IMPR)=6.918 E(VDW )=30.667 E(ELEC)=37.767 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=2.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11114.151 E(kin)=2888.352 temperature=201.369 | | Etotal =-14002.503 grad(E)=22.784 E(BOND)=1247.401 E(ANGL)=857.486 | | E(DIHE)=2244.051 E(IMPR)=215.869 E(VDW )=938.447 E(ELEC)=-19546.918 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=28.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.824 E(kin)=30.084 temperature=2.097 | | Etotal =107.450 grad(E)=0.306 E(BOND)=30.197 E(ANGL)=19.485 | | E(DIHE)=6.538 E(IMPR)=8.819 E(VDW )=75.625 E(ELEC)=148.008 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=3.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11232.000 E(kin)=2838.432 temperature=197.889 | | Etotal =-14070.432 grad(E)=22.769 E(BOND)=1246.889 E(ANGL)=898.452 | | E(DIHE)=2246.482 E(IMPR)=226.721 E(VDW )=984.715 E(ELEC)=-19716.614 | | E(HARM)=0.000 E(CDIH)=14.622 E(NCS )=0.000 E(NOE )=28.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11220.997 E(kin)=2869.798 temperature=200.076 | | Etotal =-14090.795 grad(E)=22.578 E(BOND)=1234.431 E(ANGL)=853.320 | | E(DIHE)=2246.850 E(IMPR)=210.544 E(VDW )=968.484 E(ELEC)=-19645.303 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=28.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.608 E(kin)=25.675 temperature=1.790 | | Etotal =36.080 grad(E)=0.147 E(BOND)=26.025 E(ANGL)=19.030 | | E(DIHE)=5.345 E(IMPR)=9.317 E(VDW )=14.927 E(ELEC)=41.209 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=1.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11140.863 E(kin)=2883.714 temperature=201.046 | | Etotal =-14024.576 grad(E)=22.733 E(BOND)=1244.158 E(ANGL)=856.445 | | E(DIHE)=2244.751 E(IMPR)=214.538 E(VDW )=945.956 E(ELEC)=-19571.514 | | E(HARM)=0.000 E(CDIH)=12.325 E(NCS )=0.000 E(NOE )=28.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.828 E(kin)=30.135 temperature=2.101 | | Etotal =102.207 grad(E)=0.289 E(BOND)=29.745 E(ANGL)=19.456 | | E(DIHE)=6.377 E(IMPR)=9.238 E(VDW )=67.188 E(ELEC)=136.635 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.04095 -0.04647 -0.01154 ang. mom. [amu A/ps] : 11652.62759 21269.29159 16344.13279 kin. ener. [Kcal/mol] : 1.14125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11507.376 E(kin)=2538.824 temperature=177.001 | | Etotal =-14046.200 grad(E)=22.873 E(BOND)=1230.707 E(ANGL)=932.278 | | E(DIHE)=2246.482 E(IMPR)=233.308 E(VDW )=984.715 E(ELEC)=-19716.614 | | E(HARM)=0.000 E(CDIH)=14.622 E(NCS )=0.000 E(NOE )=28.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11923.109 E(kin)=2500.656 temperature=174.340 | | Etotal =-14423.765 grad(E)=21.640 E(BOND)=1220.037 E(ANGL)=810.224 | | E(DIHE)=2239.395 E(IMPR)=188.059 E(VDW )=1074.983 E(ELEC)=-19999.996 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=32.684 | | 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)=-11786.555 E(kin)=2559.525 temperature=178.444 | | Etotal =-14346.080 grad(E)=21.978 E(BOND)=1184.433 E(ANGL)=814.321 | | E(DIHE)=2247.455 E(IMPR)=197.831 E(VDW )=991.269 E(ELEC)=-19823.525 | | E(HARM)=0.000 E(CDIH)=13.046 E(NCS )=0.000 E(NOE )=29.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.833 E(kin)=43.481 temperature=3.031 | | Etotal =109.523 grad(E)=0.381 E(BOND)=30.564 E(ANGL)=34.968 | | E(DIHE)=5.936 E(IMPR)=11.850 E(VDW )=36.846 E(ELEC)=95.850 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=2.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12015.388 E(kin)=2496.522 temperature=174.052 | | Etotal =-14511.910 grad(E)=21.833 E(BOND)=1197.919 E(ANGL)=794.414 | | E(DIHE)=2244.010 E(IMPR)=205.174 E(VDW )=1037.307 E(ELEC)=-20030.433 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=25.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11978.537 E(kin)=2522.178 temperature=175.841 | | Etotal =-14500.715 grad(E)=21.556 E(BOND)=1169.733 E(ANGL)=790.978 | | E(DIHE)=2241.566 E(IMPR)=190.965 E(VDW )=1065.878 E(ELEC)=-19999.085 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=28.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.082 E(kin)=20.051 temperature=1.398 | | Etotal =33.650 grad(E)=0.193 E(BOND)=30.404 E(ANGL)=14.718 | | E(DIHE)=5.675 E(IMPR)=6.953 E(VDW )=18.147 E(ELEC)=36.400 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=1.737 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11882.546 E(kin)=2540.852 temperature=177.143 | | Etotal =-14423.397 grad(E)=21.767 E(BOND)=1177.083 E(ANGL)=802.650 | | E(DIHE)=2244.511 E(IMPR)=194.398 E(VDW )=1028.574 E(ELEC)=-19911.305 | | E(HARM)=0.000 E(CDIH)=11.949 E(NCS )=0.000 E(NOE )=28.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.301 E(kin)=38.665 temperature=2.696 | | Etotal =111.990 grad(E)=0.369 E(BOND)=31.358 E(ANGL)=29.256 | | E(DIHE)=6.511 E(IMPR)=10.304 E(VDW )=47.277 E(ELEC)=113.848 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=2.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11976.282 E(kin)=2526.815 temperature=176.164 | | Etotal =-14503.096 grad(E)=21.399 E(BOND)=1180.434 E(ANGL)=783.031 | | E(DIHE)=2256.696 E(IMPR)=195.967 E(VDW )=1022.260 E(ELEC)=-19976.676 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=26.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12023.920 E(kin)=2505.580 temperature=174.683 | | Etotal =-14529.499 grad(E)=21.441 E(BOND)=1151.537 E(ANGL)=784.037 | | E(DIHE)=2251.545 E(IMPR)=189.372 E(VDW )=1038.178 E(ELEC)=-19983.119 | | E(HARM)=0.000 E(CDIH)=10.897 E(NCS )=0.000 E(NOE )=28.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.381 E(kin)=22.235 temperature=1.550 | | Etotal =32.541 grad(E)=0.177 E(BOND)=30.338 E(ANGL)=16.074 | | E(DIHE)=4.770 E(IMPR)=8.998 E(VDW )=6.463 E(ELEC)=28.815 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=3.134 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11929.670 E(kin)=2529.094 temperature=176.323 | | Etotal =-14458.765 grad(E)=21.658 E(BOND)=1168.568 E(ANGL)=796.446 | | E(DIHE)=2246.856 E(IMPR)=192.722 E(VDW )=1031.775 E(ELEC)=-19935.243 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=28.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.949 E(kin)=37.920 temperature=2.644 | | Etotal =105.905 grad(E)=0.353 E(BOND)=33.277 E(ANGL)=27.087 | | E(DIHE)=6.844 E(IMPR)=10.168 E(VDW )=39.044 E(ELEC)=100.318 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=2.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12044.448 E(kin)=2533.997 temperature=176.665 | | Etotal =-14578.444 grad(E)=21.402 E(BOND)=1185.509 E(ANGL)=776.747 | | E(DIHE)=2250.162 E(IMPR)=191.672 E(VDW )=1044.248 E(ELEC)=-20065.340 | | E(HARM)=0.000 E(CDIH)=10.533 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)=-11998.885 E(kin)=2518.993 temperature=175.619 | | Etotal =-14517.878 grad(E)=21.500 E(BOND)=1155.391 E(ANGL)=787.344 | | E(DIHE)=2258.252 E(IMPR)=198.987 E(VDW )=1001.753 E(ELEC)=-19955.775 | | E(HARM)=0.000 E(CDIH)=11.251 E(NCS )=0.000 E(NOE )=24.919 | | 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)=17.298 E(kin)=21.484 temperature=1.498 | | Etotal =30.561 grad(E)=0.189 E(BOND)=29.967 E(ANGL)=11.805 | | E(DIHE)=4.724 E(IMPR)=9.733 E(VDW )=16.563 E(ELEC)=52.400 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=3.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11946.974 E(kin)=2526.569 temperature=176.147 | | Etotal =-14473.543 grad(E)=21.619 E(BOND)=1165.273 E(ANGL)=794.170 | | E(DIHE)=2249.705 E(IMPR)=194.288 E(VDW )=1024.270 E(ELEC)=-19940.376 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=27.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.617 E(kin)=34.828 temperature=2.428 | | Etotal =96.439 grad(E)=0.327 E(BOND)=32.979 E(ANGL)=24.508 | | E(DIHE)=8.066 E(IMPR)=10.420 E(VDW )=37.161 E(ELEC)=91.177 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.220 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.02817 -0.00888 -0.01472 ang. mom. [amu A/ps] : 101586.80796 155891.87560 -67859.13205 kin. ener. [Kcal/mol] : 0.31313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12383.880 E(kin)=2167.447 temperature=151.110 | | Etotal =-14551.328 grad(E)=21.544 E(BOND)=1175.923 E(ANGL)=806.772 | | E(DIHE)=2250.162 E(IMPR)=198.350 E(VDW )=1044.248 E(ELEC)=-20065.340 | | E(HARM)=0.000 E(CDIH)=10.533 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 | ------------------------------------------------------------------------------- NBONDS: found 649739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12784.143 E(kin)=2182.265 temperature=152.143 | | Etotal =-14966.408 grad(E)=19.704 E(BOND)=1097.288 E(ANGL)=660.316 | | E(DIHE)=2252.463 E(IMPR)=184.462 E(VDW )=1090.254 E(ELEC)=-20292.633 | | E(HARM)=0.000 E(CDIH)=11.497 E(NCS )=0.000 E(NOE )=29.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12637.084 E(kin)=2200.051 temperature=153.383 | | Etotal =-14837.135 grad(E)=20.249 E(BOND)=1092.534 E(ANGL)=719.618 | | E(DIHE)=2250.886 E(IMPR)=183.524 E(VDW )=1054.785 E(ELEC)=-20178.551 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=27.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.531 E(kin)=29.034 temperature=2.024 | | Etotal =89.341 grad(E)=0.355 E(BOND)=24.386 E(ANGL)=26.587 | | E(DIHE)=3.951 E(IMPR)=6.982 E(VDW )=26.402 E(ELEC)=78.751 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12840.903 E(kin)=2163.230 temperature=150.816 | | Etotal =-15004.133 grad(E)=19.720 E(BOND)=1105.230 E(ANGL)=663.049 | | E(DIHE)=2253.552 E(IMPR)=174.237 E(VDW )=1085.001 E(ELEC)=-20322.614 | | E(HARM)=0.000 E(CDIH)=12.013 E(NCS )=0.000 E(NOE )=25.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12817.752 E(kin)=2157.998 temperature=150.451 | | Etotal =-14975.750 grad(E)=19.860 E(BOND)=1071.892 E(ANGL)=686.049 | | E(DIHE)=2251.535 E(IMPR)=173.206 E(VDW )=1136.340 E(ELEC)=-20336.619 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=30.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.349 E(kin)=13.344 temperature=0.930 | | Etotal =21.831 grad(E)=0.200 E(BOND)=23.430 E(ANGL)=13.957 | | E(DIHE)=2.657 E(IMPR)=6.390 E(VDW )=33.532 E(ELEC)=42.844 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=1.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12727.418 E(kin)=2179.025 temperature=151.917 | | Etotal =-14906.442 grad(E)=20.055 E(BOND)=1082.213 E(ANGL)=702.834 | | E(DIHE)=2251.211 E(IMPR)=178.365 E(VDW )=1095.563 E(ELEC)=-20257.585 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=29.106 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.616 E(kin)=30.865 temperature=2.152 | | Etotal =95.041 grad(E)=0.348 E(BOND)=26.045 E(ANGL)=27.066 | | E(DIHE)=3.382 E(IMPR)=8.450 E(VDW )=50.730 E(ELEC)=101.317 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12815.339 E(kin)=2167.272 temperature=151.097 | | Etotal =-14982.611 grad(E)=19.685 E(BOND)=1102.997 E(ANGL)=693.816 | | E(DIHE)=2241.739 E(IMPR)=174.136 E(VDW )=1048.918 E(ELEC)=-20281.836 | | E(HARM)=0.000 E(CDIH)=9.352 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12836.806 E(kin)=2148.359 temperature=149.779 | | Etotal =-14985.165 grad(E)=19.805 E(BOND)=1071.850 E(ANGL)=684.388 | | E(DIHE)=2247.563 E(IMPR)=171.632 E(VDW )=1064.579 E(ELEC)=-20262.942 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=27.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.582 E(kin)=14.837 temperature=1.034 | | Etotal =22.292 grad(E)=0.120 E(BOND)=22.540 E(ANGL)=11.232 | | E(DIHE)=4.983 E(IMPR)=5.616 E(VDW )=32.240 E(ELEC)=53.510 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=1.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12763.880 E(kin)=2168.803 temperature=151.204 | | Etotal =-14932.683 grad(E)=19.971 E(BOND)=1078.759 E(ANGL)=696.685 | | E(DIHE)=2249.995 E(IMPR)=176.121 E(VDW )=1085.235 E(ELEC)=-20259.371 | | E(HARM)=0.000 E(CDIH)=11.266 E(NCS )=0.000 E(NOE )=28.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.577 E(kin)=30.289 temperature=2.112 | | Etotal =86.975 grad(E)=0.315 E(BOND)=25.405 E(ANGL)=24.618 | | E(DIHE)=4.343 E(IMPR)=8.258 E(VDW )=47.702 E(ELEC)=88.341 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=2.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12862.964 E(kin)=2132.487 temperature=148.672 | | Etotal =-14995.451 grad(E)=19.875 E(BOND)=1100.933 E(ANGL)=691.638 | | E(DIHE)=2237.611 E(IMPR)=194.691 E(VDW )=1107.749 E(ELEC)=-20366.055 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=28.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12849.497 E(kin)=2157.112 temperature=150.389 | | Etotal =-15006.609 grad(E)=19.738 E(BOND)=1073.811 E(ANGL)=696.808 | | E(DIHE)=2242.077 E(IMPR)=171.335 E(VDW )=1050.133 E(ELEC)=-20278.743 | | E(HARM)=0.000 E(CDIH)=11.192 E(NCS )=0.000 E(NOE )=26.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.143 E(kin)=11.931 temperature=0.832 | | Etotal =19.733 grad(E)=0.111 E(BOND)=23.573 E(ANGL)=11.341 | | E(DIHE)=3.577 E(IMPR)=6.799 E(VDW )=26.270 E(ELEC)=37.011 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=1.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12785.285 E(kin)=2165.880 temperature=151.000 | | Etotal =-14951.165 grad(E)=19.913 E(BOND)=1077.522 E(ANGL)=696.716 | | E(DIHE)=2248.015 E(IMPR)=174.924 E(VDW )=1076.459 E(ELEC)=-20264.214 | | E(HARM)=0.000 E(CDIH)=11.247 E(NCS )=0.000 E(NOE )=28.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.985 E(kin)=27.373 temperature=1.908 | | Etotal =82.435 grad(E)=0.296 E(BOND)=25.052 E(ANGL)=22.061 | | E(DIHE)=5.394 E(IMPR)=8.185 E(VDW )=45.937 E(ELEC)=79.158 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=2.261 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.02720 0.02266 0.01315 ang. mom. [amu A/ps] : 73366.04126 -71610.59128 59561.06078 kin. ener. [Kcal/mol] : 0.41011 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13138.739 E(kin)=1826.085 temperature=127.311 | | Etotal =-14964.824 grad(E)=20.078 E(BOND)=1100.933 E(ANGL)=717.118 | | E(DIHE)=2237.611 E(IMPR)=199.837 E(VDW )=1107.749 E(ELEC)=-20366.055 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=28.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13552.554 E(kin)=1804.208 temperature=125.785 | | Etotal =-15356.762 grad(E)=18.447 E(BOND)=1002.339 E(ANGL)=622.444 | | E(DIHE)=2245.908 E(IMPR)=165.137 E(VDW )=1121.774 E(ELEC)=-20549.214 | | E(HARM)=0.000 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=21.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13421.181 E(kin)=1842.758 temperature=128.473 | | Etotal =-15263.939 grad(E)=18.509 E(BOND)=1001.792 E(ANGL)=634.588 | | E(DIHE)=2239.725 E(IMPR)=164.262 E(VDW )=1096.547 E(ELEC)=-20437.951 | | E(HARM)=0.000 E(CDIH)=10.829 E(NCS )=0.000 E(NOE )=26.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.464 E(kin)=36.509 temperature=2.545 | | Etotal =96.220 grad(E)=0.414 E(BOND)=23.931 E(ANGL)=20.237 | | E(DIHE)=3.499 E(IMPR)=8.970 E(VDW )=29.689 E(ELEC)=89.737 | | E(HARM)=0.000 E(CDIH)=1.598 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 | ------------------------------------------------------------------------------- NBONDS: found 653647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13623.842 E(kin)=1793.655 temperature=125.050 | | Etotal =-15417.497 grad(E)=17.728 E(BOND)=994.266 E(ANGL)=608.838 | | E(DIHE)=2240.550 E(IMPR)=153.181 E(VDW )=1194.625 E(ELEC)=-20646.074 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=29.419 | | 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)=-13590.598 E(kin)=1800.923 temperature=125.556 | | Etotal =-15391.521 grad(E)=18.058 E(BOND)=990.094 E(ANGL)=605.191 | | E(DIHE)=2242.835 E(IMPR)=161.166 E(VDW )=1173.017 E(ELEC)=-20600.658 | | E(HARM)=0.000 E(CDIH)=10.800 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 50 steps ----------------------- | E(kin)+E(total)=19.155 E(kin)=16.705 temperature=1.165 | | Etotal =25.404 grad(E)=0.300 E(BOND)=21.425 E(ANGL)=13.466 | | E(DIHE)=2.898 E(IMPR)=5.712 E(VDW )=30.380 E(ELEC)=52.700 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=2.419 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13505.890 E(kin)=1821.840 temperature=127.015 | | Etotal =-15327.730 grad(E)=18.283 E(BOND)=995.943 E(ANGL)=619.889 | | E(DIHE)=2241.280 E(IMPR)=162.714 E(VDW )=1134.782 E(ELEC)=-20519.304 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=26.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.901 E(kin)=35.263 temperature=2.458 | | Etotal =94.979 grad(E)=0.426 E(BOND)=23.453 E(ANGL)=22.616 | | E(DIHE)=3.569 E(IMPR)=7.677 E(VDW )=48.622 E(ELEC)=109.697 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=2.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13650.110 E(kin)=1803.645 temperature=125.746 | | Etotal =-15453.755 grad(E)=17.737 E(BOND)=979.944 E(ANGL)=579.915 | | E(DIHE)=2241.046 E(IMPR)=159.441 E(VDW )=1168.568 E(ELEC)=-20621.393 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=28.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13648.121 E(kin)=1796.275 temperature=125.232 | | Etotal =-15444.396 grad(E)=17.905 E(BOND)=983.919 E(ANGL)=593.051 | | E(DIHE)=2237.940 E(IMPR)=158.412 E(VDW )=1190.689 E(ELEC)=-20646.768 | | E(HARM)=0.000 E(CDIH)=11.153 E(NCS )=0.000 E(NOE )=27.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.047 E(kin)=15.336 temperature=1.069 | | Etotal =19.061 grad(E)=0.286 E(BOND)=19.459 E(ANGL)=14.997 | | E(DIHE)=2.703 E(IMPR)=4.291 E(VDW )=15.941 E(ELEC)=23.335 | | E(HARM)=0.000 E(CDIH)=1.610 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 150 steps ----------------------------- | E(kin)+E(total)=-13553.300 E(kin)=1813.319 temperature=126.421 | | Etotal =-15366.619 grad(E)=18.157 E(BOND)=991.935 E(ANGL)=610.943 | | E(DIHE)=2240.166 E(IMPR)=161.280 E(VDW )=1153.418 E(ELEC)=-20561.792 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=26.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.959 E(kin)=32.445 temperature=2.262 | | Etotal =95.707 grad(E)=0.424 E(BOND)=22.914 E(ANGL)=24.001 | | E(DIHE)=3.661 E(IMPR)=7.039 E(VDW )=48.532 E(ELEC)=108.693 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13650.053 E(kin)=1812.645 temperature=126.374 | | Etotal =-15462.698 grad(E)=17.784 E(BOND)=986.990 E(ANGL)=603.200 | | E(DIHE)=2240.253 E(IMPR)=157.904 E(VDW )=1159.425 E(ELEC)=-20645.153 | | E(HARM)=0.000 E(CDIH)=12.161 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)=-13653.647 E(kin)=1793.239 temperature=125.021 | | Etotal =-15446.886 grad(E)=17.943 E(BOND)=983.831 E(ANGL)=600.713 | | E(DIHE)=2243.164 E(IMPR)=154.527 E(VDW )=1175.268 E(ELEC)=-20641.424 | | E(HARM)=0.000 E(CDIH)=11.447 E(NCS )=0.000 E(NOE )=25.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.480 E(kin)=13.369 temperature=0.932 | | Etotal =14.709 grad(E)=0.217 E(BOND)=18.177 E(ANGL)=10.028 | | E(DIHE)=3.493 E(IMPR)=6.560 E(VDW )=7.992 E(ELEC)=20.891 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=2.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13578.387 E(kin)=1808.299 temperature=126.071 | | Etotal =-15386.686 grad(E)=18.104 E(BOND)=989.909 E(ANGL)=608.386 | | E(DIHE)=2240.916 E(IMPR)=159.592 E(VDW )=1158.880 E(ELEC)=-20581.700 | | E(HARM)=0.000 E(CDIH)=11.057 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 200 steps ----------------------- | E(kin)+E(total)=113.454 E(kin)=30.162 temperature=2.103 | | Etotal =90.177 grad(E)=0.394 E(BOND)=22.107 E(ANGL)=21.835 | | E(DIHE)=3.846 E(IMPR)=7.514 E(VDW )=43.267 E(ELEC)=100.791 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=2.100 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.02321 0.00527 -0.00309 ang. mom. [amu A/ps] : 21942.97007 9487.83400 -55892.57646 kin. ener. [Kcal/mol] : 0.16566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14008.132 E(kin)=1432.843 temperature=99.895 | | Etotal =-15440.975 grad(E)=17.926 E(BOND)=986.990 E(ANGL)=624.923 | | E(DIHE)=2240.253 E(IMPR)=157.904 E(VDW )=1159.425 E(ELEC)=-20645.153 | | E(HARM)=0.000 E(CDIH)=12.161 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 | ------------------------------------------------------------------------------- NBONDS: found 656431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14390.639 E(kin)=1454.920 temperature=101.434 | | Etotal =-15845.559 grad(E)=16.051 E(BOND)=889.137 E(ANGL)=527.386 | | E(DIHE)=2234.548 E(IMPR)=132.732 E(VDW )=1156.923 E(ELEC)=-20819.655 | | E(HARM)=0.000 E(CDIH)=8.896 E(NCS )=0.000 E(NOE )=24.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14246.763 E(kin)=1481.058 temperature=103.256 | | Etotal =-15727.821 grad(E)=16.562 E(BOND)=915.354 E(ANGL)=536.656 | | E(DIHE)=2239.029 E(IMPR)=139.490 E(VDW )=1148.517 E(ELEC)=-20741.825 | | E(HARM)=0.000 E(CDIH)=11.106 E(NCS )=0.000 E(NOE )=23.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.374 E(kin)=26.568 temperature=1.852 | | Etotal =94.903 grad(E)=0.377 E(BOND)=21.221 E(ANGL)=21.075 | | E(DIHE)=5.080 E(IMPR)=4.917 E(VDW )=10.784 E(ELEC)=60.793 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=2.527 | | 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 656208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14449.609 E(kin)=1444.053 temperature=100.676 | | Etotal =-15893.662 grad(E)=15.930 E(BOND)=904.285 E(ANGL)=511.135 | | E(DIHE)=2233.864 E(IMPR)=128.457 E(VDW )=1262.556 E(ELEC)=-20969.805 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=28.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14430.580 E(kin)=1441.156 temperature=100.474 | | Etotal =-15871.735 grad(E)=16.063 E(BOND)=898.184 E(ANGL)=512.132 | | E(DIHE)=2237.048 E(IMPR)=136.308 E(VDW )=1222.707 E(ELEC)=-20914.794 | | E(HARM)=0.000 E(CDIH)=10.599 E(NCS )=0.000 E(NOE )=26.080 | | 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)=19.903 E(kin)=13.197 temperature=0.920 | | Etotal =20.928 grad(E)=0.225 E(BOND)=14.857 E(ANGL)=9.893 | | E(DIHE)=3.102 E(IMPR)=5.730 E(VDW )=43.440 E(ELEC)=50.770 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=2.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14338.671 E(kin)=1461.107 temperature=101.865 | | Etotal =-15799.778 grad(E)=16.312 E(BOND)=906.769 E(ANGL)=524.394 | | E(DIHE)=2238.039 E(IMPR)=137.899 E(VDW )=1185.612 E(ELEC)=-20828.309 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=24.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.231 E(kin)=28.950 temperature=2.018 | | Etotal =99.499 grad(E)=0.398 E(BOND)=20.229 E(ANGL)=20.527 | | E(DIHE)=4.324 E(IMPR)=5.571 E(VDW )=48.762 E(ELEC)=103.035 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=2.821 | | 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 656771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14431.481 E(kin)=1443.478 temperature=100.636 | | Etotal =-15874.959 grad(E)=15.755 E(BOND)=890.530 E(ANGL)=527.760 | | E(DIHE)=2239.836 E(IMPR)=136.792 E(VDW )=1261.058 E(ELEC)=-20965.726 | | E(HARM)=0.000 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=24.229 | | 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)=-14449.897 E(kin)=1431.960 temperature=99.833 | | Etotal =-15881.857 grad(E)=16.000 E(BOND)=896.145 E(ANGL)=509.603 | | E(DIHE)=2238.061 E(IMPR)=135.700 E(VDW )=1254.763 E(ELEC)=-20952.257 | | E(HARM)=0.000 E(CDIH)=9.997 E(NCS )=0.000 E(NOE )=26.132 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.909 E(kin)=12.948 temperature=0.903 | | Etotal =17.043 grad(E)=0.185 E(BOND)=13.252 E(ANGL)=12.043 | | E(DIHE)=2.963 E(IMPR)=5.112 E(VDW )=5.577 E(ELEC)=20.195 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=2.043 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14375.746 E(kin)=1451.391 temperature=101.188 | | Etotal =-15827.138 grad(E)=16.208 E(BOND)=903.228 E(ANGL)=519.463 | | E(DIHE)=2238.046 E(IMPR)=137.166 E(VDW )=1208.662 E(ELEC)=-20869.625 | | E(HARM)=0.000 E(CDIH)=10.567 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.604 E(kin)=28.344 temperature=1.976 | | Etotal =90.520 grad(E)=0.373 E(BOND)=18.879 E(ANGL)=19.439 | | E(DIHE)=3.923 E(IMPR)=5.521 E(VDW )=51.557 E(ELEC)=103.090 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14435.518 E(kin)=1440.543 temperature=100.431 | | Etotal =-15876.061 grad(E)=16.002 E(BOND)=911.961 E(ANGL)=534.769 | | E(DIHE)=2237.175 E(IMPR)=135.044 E(VDW )=1244.586 E(ELEC)=-20977.498 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=24.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14430.902 E(kin)=1435.006 temperature=100.045 | | Etotal =-15865.908 grad(E)=16.080 E(BOND)=895.431 E(ANGL)=523.563 | | E(DIHE)=2239.270 E(IMPR)=133.354 E(VDW )=1230.252 E(ELEC)=-20924.600 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=25.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.102 E(kin)=10.357 temperature=0.722 | | Etotal =11.877 grad(E)=0.143 E(BOND)=13.740 E(ANGL)=9.112 | | E(DIHE)=3.268 E(IMPR)=4.447 E(VDW )=16.562 E(ELEC)=22.335 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=1.356 | | 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)=-14389.535 E(kin)=1447.295 temperature=100.902 | | Etotal =-15836.830 grad(E)=16.176 E(BOND)=901.279 E(ANGL)=520.488 | | E(DIHE)=2238.352 E(IMPR)=136.213 E(VDW )=1214.060 E(ELEC)=-20883.369 | | E(HARM)=0.000 E(CDIH)=10.649 E(NCS )=0.000 E(NOE )=25.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.303 E(kin)=26.071 temperature=1.818 | | Etotal =80.390 grad(E)=0.335 E(BOND)=18.053 E(ANGL)=17.530 | | E(DIHE)=3.807 E(IMPR)=5.525 E(VDW )=46.364 E(ELEC)=93.070 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=2.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00248 -0.01037 0.01463 ang. mom. [amu A/ps] : -59337.93554 -2703.97090 -7134.95508 kin. ener. [Kcal/mol] : 0.09427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14820.507 E(kin)=1055.554 temperature=73.591 | | Etotal =-15876.061 grad(E)=16.002 E(BOND)=911.961 E(ANGL)=534.769 | | E(DIHE)=2237.175 E(IMPR)=135.044 E(VDW )=1244.586 E(ELEC)=-20977.498 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=24.524 | | 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 658935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15181.158 E(kin)=1078.982 temperature=75.224 | | Etotal =-16260.140 grad(E)=14.142 E(BOND)=818.221 E(ANGL)=444.990 | | E(DIHE)=2231.864 E(IMPR)=116.755 E(VDW )=1239.298 E(ELEC)=-21146.139 | | E(HARM)=0.000 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=25.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15045.228 E(kin)=1119.779 temperature=78.068 | | Etotal =-16165.006 grad(E)=14.533 E(BOND)=826.829 E(ANGL)=457.608 | | E(DIHE)=2237.732 E(IMPR)=120.349 E(VDW )=1202.457 E(ELEC)=-21045.079 | | E(HARM)=0.000 E(CDIH)=11.118 E(NCS )=0.000 E(NOE )=23.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.618 E(kin)=26.471 temperature=1.845 | | Etotal =101.234 grad(E)=0.425 E(BOND)=20.353 E(ANGL)=18.863 | | E(DIHE)=4.052 E(IMPR)=8.373 E(VDW )=22.002 E(ELEC)=60.728 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=1.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15243.953 E(kin)=1078.739 temperature=75.207 | | Etotal =-16322.692 grad(E)=13.922 E(BOND)=838.321 E(ANGL)=420.784 | | E(DIHE)=2224.790 E(IMPR)=117.178 E(VDW )=1330.197 E(ELEC)=-21289.730 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=27.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15211.237 E(kin)=1083.496 temperature=75.539 | | Etotal =-16294.733 grad(E)=14.021 E(BOND)=816.009 E(ANGL)=438.034 | | E(DIHE)=2229.675 E(IMPR)=119.563 E(VDW )=1281.279 E(ELEC)=-21214.986 | | E(HARM)=0.000 E(CDIH)=9.801 E(NCS )=0.000 E(NOE )=25.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.361 E(kin)=11.716 temperature=0.817 | | Etotal =21.953 grad(E)=0.197 E(BOND)=13.792 E(ANGL)=9.298 | | E(DIHE)=3.231 E(IMPR)=3.578 E(VDW )=31.477 E(ELEC)=47.553 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=1.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15128.232 E(kin)=1101.637 temperature=76.804 | | Etotal =-16229.869 grad(E)=14.277 E(BOND)=821.419 E(ANGL)=447.821 | | E(DIHE)=2233.703 E(IMPR)=119.956 E(VDW )=1241.868 E(ELEC)=-21130.032 | | E(HARM)=0.000 E(CDIH)=10.460 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 100 steps ----------------------- | E(kin)+E(total)=118.716 E(kin)=27.351 temperature=1.907 | | Etotal =97.839 grad(E)=0.419 E(BOND)=18.208 E(ANGL)=17.802 | | E(DIHE)=5.446 E(IMPR)=6.450 E(VDW )=47.861 E(ELEC)=100.954 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=1.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15220.105 E(kin)=1099.383 temperature=76.647 | | Etotal =-16319.488 grad(E)=13.782 E(BOND)=822.974 E(ANGL)=422.544 | | E(DIHE)=2229.737 E(IMPR)=109.481 E(VDW )=1280.450 E(ELEC)=-21213.475 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=20.793 | | 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)=-15237.384 E(kin)=1073.111 temperature=74.815 | | Etotal =-16310.495 grad(E)=13.965 E(BOND)=815.810 E(ANGL)=432.757 | | E(DIHE)=2225.779 E(IMPR)=114.949 E(VDW )=1310.865 E(ELEC)=-21246.177 | | E(HARM)=0.000 E(CDIH)=9.976 E(NCS )=0.000 E(NOE )=25.546 | | 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)=13.365 E(kin)=10.466 temperature=0.730 | | Etotal =16.998 grad(E)=0.157 E(BOND)=14.778 E(ANGL)=8.671 | | E(DIHE)=1.713 E(IMPR)=3.396 E(VDW )=23.695 E(ELEC)=36.645 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=2.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15164.616 E(kin)=1092.129 temperature=76.141 | | Etotal =-16256.745 grad(E)=14.173 E(BOND)=819.549 E(ANGL)=442.800 | | E(DIHE)=2231.062 E(IMPR)=118.287 E(VDW )=1264.867 E(ELEC)=-21168.747 | | E(HARM)=0.000 E(CDIH)=10.298 E(NCS )=0.000 E(NOE )=25.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.013 E(kin)=26.759 temperature=1.866 | | Etotal =89.008 grad(E)=0.383 E(BOND)=17.344 E(ANGL)=16.934 | | E(DIHE)=5.891 E(IMPR)=6.096 E(VDW )=52.651 E(ELEC)=101.192 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=1.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15208.805 E(kin)=1059.346 temperature=73.855 | | Etotal =-16268.150 grad(E)=14.339 E(BOND)=844.335 E(ANGL)=462.317 | | E(DIHE)=2231.442 E(IMPR)=119.829 E(VDW )=1270.137 E(ELEC)=-21226.325 | | E(HARM)=0.000 E(CDIH)=8.431 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15224.955 E(kin)=1073.857 temperature=74.867 | | Etotal =-16298.811 grad(E)=14.022 E(BOND)=809.396 E(ANGL)=435.876 | | E(DIHE)=2229.944 E(IMPR)=114.521 E(VDW )=1273.719 E(ELEC)=-21193.384 | | E(HARM)=0.000 E(CDIH)=9.168 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.380 E(kin)=7.733 temperature=0.539 | | Etotal =12.003 grad(E)=0.132 E(BOND)=12.629 E(ANGL)=12.377 | | E(DIHE)=2.069 E(IMPR)=3.889 E(VDW )=5.475 E(ELEC)=14.717 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=1.264 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15179.701 E(kin)=1087.561 temperature=75.822 | | Etotal =-16267.261 grad(E)=14.135 E(BOND)=817.011 E(ANGL)=441.069 | | E(DIHE)=2230.782 E(IMPR)=117.346 E(VDW )=1267.080 E(ELEC)=-21174.906 | | E(HARM)=0.000 E(CDIH)=10.016 E(NCS )=0.000 E(NOE )=24.341 | | 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)=98.860 E(kin)=24.791 temperature=1.728 | | Etotal =79.433 grad(E)=0.344 E(BOND)=16.876 E(ANGL)=16.197 | | E(DIHE)=5.228 E(IMPR)=5.857 E(VDW )=45.840 E(ELEC)=88.588 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : -0.00223 -0.01623 0.01128 ang. mom. [amu A/ps] : -11791.61239 20999.65662 -13003.46795 kin. ener. [Kcal/mol] : 0.11379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15561.210 E(kin)=706.940 temperature=49.286 | | Etotal =-16268.150 grad(E)=14.339 E(BOND)=844.335 E(ANGL)=462.317 | | E(DIHE)=2231.442 E(IMPR)=119.829 E(VDW )=1270.137 E(ELEC)=-21226.325 | | E(HARM)=0.000 E(CDIH)=8.431 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 | ------------------------------------------------------------------------------- NBONDS: found 660985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15953.390 E(kin)=736.764 temperature=51.366 | | Etotal =-16690.154 grad(E)=11.564 E(BOND)=746.672 E(ANGL)=361.078 | | E(DIHE)=2228.569 E(IMPR)=95.620 E(VDW )=1288.361 E(ELEC)=-21439.479 | | E(HARM)=0.000 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=21.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15809.145 E(kin)=764.976 temperature=53.332 | | Etotal =-16574.121 grad(E)=12.196 E(BOND)=746.178 E(ANGL)=379.834 | | E(DIHE)=2229.129 E(IMPR)=100.624 E(VDW )=1261.635 E(ELEC)=-21322.077 | | E(HARM)=0.000 E(CDIH)=8.654 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.389 E(kin)=27.265 temperature=1.901 | | Etotal =99.409 grad(E)=0.533 E(BOND)=26.594 E(ANGL)=21.485 | | E(DIHE)=1.887 E(IMPR)=4.517 E(VDW )=14.031 E(ELEC)=65.482 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=0.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16002.239 E(kin)=714.268 temperature=49.797 | | Etotal =-16716.507 grad(E)=11.374 E(BOND)=750.901 E(ANGL)=338.396 | | E(DIHE)=2227.605 E(IMPR)=97.775 E(VDW )=1351.566 E(ELEC)=-21516.669 | | E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=26.023 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15985.374 E(kin)=722.533 temperature=50.373 | | Etotal =-16707.907 grad(E)=11.519 E(BOND)=728.196 E(ANGL)=354.146 | | E(DIHE)=2228.220 E(IMPR)=96.354 E(VDW )=1332.812 E(ELEC)=-21480.547 | | E(HARM)=0.000 E(CDIH)=9.161 E(NCS )=0.000 E(NOE )=23.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.980 E(kin)=9.257 temperature=0.645 | | Etotal =11.989 grad(E)=0.179 E(BOND)=20.060 E(ANGL)=9.693 | | E(DIHE)=1.638 E(IMPR)=3.729 E(VDW )=22.214 E(ELEC)=31.397 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=1.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15897.259 E(kin)=743.755 temperature=51.853 | | Etotal =-16641.014 grad(E)=11.857 E(BOND)=737.187 E(ANGL)=366.990 | | E(DIHE)=2228.675 E(IMPR)=98.489 E(VDW )=1297.223 E(ELEC)=-21401.312 | | E(HARM)=0.000 E(CDIH)=8.907 E(NCS )=0.000 E(NOE )=22.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.811 E(kin)=29.409 temperature=2.050 | | Etotal =97.404 grad(E)=0.522 E(BOND)=25.212 E(ANGL)=21.041 | | E(DIHE)=1.824 E(IMPR)=4.660 E(VDW )=40.146 E(ELEC)=94.420 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=1.229 | | 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 661996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15995.961 E(kin)=719.996 temperature=50.197 | | Etotal =-16715.957 grad(E)=11.323 E(BOND)=739.081 E(ANGL)=348.544 | | E(DIHE)=2224.528 E(IMPR)=94.613 E(VDW )=1315.086 E(ELEC)=-21469.746 | | E(HARM)=0.000 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=22.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16000.241 E(kin)=716.583 temperature=49.959 | | Etotal =-16716.824 grad(E)=11.448 E(BOND)=730.621 E(ANGL)=354.692 | | E(DIHE)=2226.140 E(IMPR)=97.342 E(VDW )=1336.961 E(ELEC)=-21494.715 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=23.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.070 E(kin)=6.553 temperature=0.457 | | Etotal =7.023 grad(E)=0.150 E(BOND)=18.312 E(ANGL)=7.805 | | E(DIHE)=2.317 E(IMPR)=2.790 E(VDW )=18.769 E(ELEC)=32.518 | | E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=1.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15931.586 E(kin)=734.697 temperature=51.221 | | Etotal =-16666.284 grad(E)=11.721 E(BOND)=734.998 E(ANGL)=362.891 | | E(DIHE)=2227.830 E(IMPR)=98.107 E(VDW )=1310.469 E(ELEC)=-21432.446 | | E(HARM)=0.000 E(CDIH)=8.811 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.415 E(kin)=27.476 temperature=1.916 | | Etotal =87.285 grad(E)=0.476 E(BOND)=23.348 E(ANGL)=18.683 | | E(DIHE)=2.332 E(IMPR)=4.167 E(VDW )=39.279 E(ELEC)=90.744 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.297 | | 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 663634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15964.223 E(kin)=703.308 temperature=49.033 | | Etotal =-16667.532 grad(E)=11.759 E(BOND)=771.155 E(ANGL)=375.666 | | E(DIHE)=2224.497 E(IMPR)=107.926 E(VDW )=1335.303 E(ELEC)=-21515.208 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=24.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15986.742 E(kin)=713.137 temperature=49.718 | | Etotal =-16699.879 grad(E)=11.496 E(BOND)=727.904 E(ANGL)=358.059 | | E(DIHE)=2226.433 E(IMPR)=98.207 E(VDW )=1311.272 E(ELEC)=-21454.009 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=22.794 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.607 E(kin)=5.378 temperature=0.375 | | Etotal =12.562 grad(E)=0.102 E(BOND)=21.026 E(ANGL)=8.667 | | E(DIHE)=2.501 E(IMPR)=4.201 E(VDW )=14.432 E(ELEC)=26.227 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=0.933 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15945.375 E(kin)=729.307 temperature=50.846 | | Etotal =-16674.683 grad(E)=11.665 E(BOND)=733.225 E(ANGL)=361.683 | | E(DIHE)=2227.481 E(IMPR)=98.132 E(VDW )=1310.670 E(ELEC)=-21437.837 | | E(HARM)=0.000 E(CDIH)=8.973 E(NCS )=0.000 E(NOE )=22.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.493 E(kin)=25.702 temperature=1.792 | | Etotal =77.234 grad(E)=0.426 E(BOND)=22.996 E(ANGL)=16.881 | | E(DIHE)=2.451 E(IMPR)=4.176 E(VDW )=34.775 E(ELEC)=80.219 | | E(HARM)=0.000 E(CDIH)=1.002 E(NCS )=0.000 E(NOE )=1.222 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00633 0.00712 0.01066 ang. mom. [amu A/ps] : -17376.08934 9626.66127 31924.45253 kin. ener. [Kcal/mol] : 0.05879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16315.005 E(kin)=352.527 temperature=24.577 | | Etotal =-16667.532 grad(E)=11.759 E(BOND)=771.155 E(ANGL)=375.666 | | E(DIHE)=2224.497 E(IMPR)=107.926 E(VDW )=1335.303 E(ELEC)=-21515.208 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=24.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16715.391 E(kin)=373.373 temperature=26.031 | | Etotal =-17088.764 grad(E)=8.099 E(BOND)=665.029 E(ANGL)=278.890 | | E(DIHE)=2219.567 E(IMPR)=73.351 E(VDW )=1340.982 E(ELEC)=-21698.190 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=22.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16575.073 E(kin)=407.429 temperature=28.405 | | Etotal =-16982.502 grad(E)=8.764 E(BOND)=651.745 E(ANGL)=296.698 | | E(DIHE)=2222.412 E(IMPR)=81.122 E(VDW )=1302.239 E(ELEC)=-21567.763 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=22.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.181 E(kin)=29.857 temperature=2.082 | | Etotal =98.224 grad(E)=0.745 E(BOND)=25.055 E(ANGL)=20.189 | | E(DIHE)=2.967 E(IMPR)=6.275 E(VDW )=22.460 E(ELEC)=68.652 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=1.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16763.027 E(kin)=363.076 temperature=25.313 | | Etotal =-17126.103 grad(E)=7.666 E(BOND)=659.908 E(ANGL)=266.204 | | E(DIHE)=2223.911 E(IMPR)=76.229 E(VDW )=1425.966 E(ELEC)=-21808.928 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=22.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16742.933 E(kin)=364.019 temperature=25.379 | | Etotal =-17106.952 grad(E)=7.917 E(BOND)=640.909 E(ANGL)=274.985 | | E(DIHE)=2222.472 E(IMPR)=76.191 E(VDW )=1392.725 E(ELEC)=-21745.500 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=23.074 | | 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)=11.197 E(kin)=8.249 temperature=0.575 | | Etotal =12.789 grad(E)=0.272 E(BOND)=19.289 E(ANGL)=6.472 | | E(DIHE)=1.847 E(IMPR)=2.174 E(VDW )=28.536 E(ELEC)=43.065 | | E(HARM)=0.000 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=0.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16659.003 E(kin)=385.724 temperature=26.892 | | Etotal =-17044.727 grad(E)=8.340 E(BOND)=646.327 E(ANGL)=285.841 | | E(DIHE)=2222.442 E(IMPR)=78.657 E(VDW )=1347.482 E(ELEC)=-21656.632 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=22.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.710 E(kin)=30.836 temperature=2.150 | | Etotal =93.689 grad(E)=0.703 E(BOND)=23.006 E(ANGL)=18.509 | | E(DIHE)=2.472 E(IMPR)=5.304 E(VDW )=52.023 E(ELEC)=105.742 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=0.930 | | 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 664951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16756.178 E(kin)=365.344 temperature=25.471 | | Etotal =-17121.522 grad(E)=7.707 E(BOND)=648.590 E(ANGL)=268.694 | | E(DIHE)=2222.317 E(IMPR)=75.065 E(VDW )=1373.267 E(ELEC)=-21739.085 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=22.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16764.262 E(kin)=357.896 temperature=24.952 | | Etotal =-17122.158 grad(E)=7.808 E(BOND)=638.964 E(ANGL)=273.290 | | E(DIHE)=2223.821 E(IMPR)=74.411 E(VDW )=1406.844 E(ELEC)=-21770.780 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=23.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.335 E(kin)=5.930 temperature=0.413 | | Etotal =7.469 grad(E)=0.144 E(BOND)=17.744 E(ANGL)=5.205 | | E(DIHE)=1.226 E(IMPR)=1.759 E(VDW )=23.862 E(ELEC)=32.774 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.407 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16694.090 E(kin)=376.448 temperature=26.245 | | Etotal =-17070.538 grad(E)=8.163 E(BOND)=643.873 E(ANGL)=281.657 | | E(DIHE)=2222.902 E(IMPR)=77.241 E(VDW )=1367.269 E(ELEC)=-21694.681 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=22.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.374 E(kin)=28.595 temperature=1.994 | | Etotal =84.869 grad(E)=0.632 E(BOND)=21.676 E(ANGL)=16.506 | | E(DIHE)=2.235 E(IMPR)=4.878 E(VDW )=52.698 E(ELEC)=103.479 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16735.094 E(kin)=348.186 temperature=24.275 | | Etotal =-17083.280 grad(E)=8.104 E(BOND)=666.242 E(ANGL)=287.834 | | E(DIHE)=2221.474 E(IMPR)=79.584 E(VDW )=1348.650 E(ELEC)=-21717.268 | | E(HARM)=0.000 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=21.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16751.559 E(kin)=355.696 temperature=24.798 | | Etotal =-17107.255 grad(E)=7.879 E(BOND)=638.763 E(ANGL)=278.364 | | E(DIHE)=2222.762 E(IMPR)=75.068 E(VDW )=1347.177 E(ELEC)=-21700.049 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=22.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.127 E(kin)=4.600 temperature=0.321 | | Etotal =9.461 grad(E)=0.088 E(BOND)=18.009 E(ANGL)=5.581 | | E(DIHE)=1.491 E(IMPR)=1.998 E(VDW )=9.201 E(ELEC)=18.690 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=0.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16708.457 E(kin)=371.260 temperature=25.883 | | Etotal =-17079.717 grad(E)=8.092 E(BOND)=642.595 E(ANGL)=280.834 | | E(DIHE)=2222.867 E(IMPR)=76.698 E(VDW )=1362.246 E(ELEC)=-21696.023 | | E(HARM)=0.000 E(CDIH)=8.296 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.820 E(kin)=26.444 temperature=1.844 | | Etotal =75.347 grad(E)=0.563 E(BOND)=20.937 E(ANGL)=14.634 | | E(DIHE)=2.075 E(IMPR)=4.442 E(VDW )=46.687 E(ELEC)=90.131 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=1.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36473 -12.67710 -16.28304 velocity [A/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= 14436 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17083.280 grad(E)=8.104 E(BOND)=666.242 E(ANGL)=287.834 | | E(DIHE)=2221.474 E(IMPR)=79.584 E(VDW )=1348.650 E(ELEC)=-21717.268 | | E(HARM)=0.000 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=21.269 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17091.230 grad(E)=7.799 E(BOND)=662.439 E(ANGL)=284.518 | | E(DIHE)=2221.455 E(IMPR)=78.634 E(VDW )=1348.586 E(ELEC)=-21717.030 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=21.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17148.967 grad(E)=5.394 E(BOND)=633.064 E(ANGL)=260.615 | | E(DIHE)=2221.329 E(IMPR)=72.939 E(VDW )=1348.106 E(ELEC)=-21714.891 | | E(HARM)=0.000 E(CDIH)=8.654 E(NCS )=0.000 E(NOE )=21.217 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17190.197 grad(E)=5.120 E(BOND)=602.002 E(ANGL)=244.561 | | E(DIHE)=2221.310 E(IMPR)=75.771 E(VDW )=1347.643 E(ELEC)=-21711.004 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=21.145 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17199.355 grad(E)=8.272 E(BOND)=579.276 E(ANGL)=240.157 | | E(DIHE)=2221.796 E(IMPR)=90.248 E(VDW )=1346.244 E(ELEC)=-21706.618 | | E(HARM)=0.000 E(CDIH)=8.433 E(NCS )=0.000 E(NOE )=21.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17214.095 grad(E)=4.053 E(BOND)=586.601 E(ANGL)=240.937 | | E(DIHE)=2221.550 E(IMPR)=69.047 E(VDW )=1346.798 E(ELEC)=-21708.547 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=21.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17236.888 grad(E)=2.564 E(BOND)=573.892 E(ANGL)=234.491 | | E(DIHE)=2221.676 E(IMPR)=64.666 E(VDW )=1345.501 E(ELEC)=-21706.690 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=21.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17245.406 grad(E)=3.031 E(BOND)=567.219 E(ANGL)=230.556 | | E(DIHE)=2221.892 E(IMPR)=65.663 E(VDW )=1344.238 E(ELEC)=-21704.671 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=21.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17252.034 grad(E)=4.776 E(BOND)=560.544 E(ANGL)=228.363 | | E(DIHE)=2221.894 E(IMPR)=69.238 E(VDW )=1342.121 E(ELEC)=-21703.614 | | E(HARM)=0.000 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=21.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17256.206 grad(E)=2.706 E(BOND)=562.138 E(ANGL)=228.534 | | E(DIHE)=2221.868 E(IMPR)=62.864 E(VDW )=1342.894 E(ELEC)=-21704.018 | | E(HARM)=0.000 E(CDIH)=8.404 E(NCS )=0.000 E(NOE )=21.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17266.983 grad(E)=2.163 E(BOND)=556.853 E(ANGL)=227.193 | | E(DIHE)=2221.894 E(IMPR)=61.138 E(VDW )=1341.302 E(ELEC)=-21704.623 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=21.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17267.712 grad(E)=2.743 E(BOND)=555.674 E(ANGL)=227.087 | | E(DIHE)=2221.919 E(IMPR)=62.448 E(VDW )=1340.794 E(ELEC)=-21704.826 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=21.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.150 grad(E)=2.073 E(BOND)=550.890 E(ANGL)=225.509 | | E(DIHE)=2221.900 E(IMPR)=59.752 E(VDW )=1338.210 E(ELEC)=-21707.424 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=21.126 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17283.153 grad(E)=2.620 E(BOND)=550.363 E(ANGL)=225.663 | | E(DIHE)=2221.915 E(IMPR)=60.844 E(VDW )=1337.402 E(ELEC)=-21708.306 | | E(HARM)=0.000 E(CDIH)=7.824 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17291.839 grad(E)=3.466 E(BOND)=549.752 E(ANGL)=223.528 | | E(DIHE)=2221.918 E(IMPR)=63.963 E(VDW )=1334.552 E(ELEC)=-21714.591 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=21.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17293.338 grad(E)=2.397 E(BOND)=549.209 E(ANGL)=223.637 | | E(DIHE)=2221.901 E(IMPR)=60.504 E(VDW )=1335.276 E(ELEC)=-21712.857 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=21.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.088 grad(E)=1.812 E(BOND)=549.903 E(ANGL)=220.462 | | E(DIHE)=2221.794 E(IMPR)=59.622 E(VDW )=1333.571 E(ELEC)=-21719.483 | | E(HARM)=0.000 E(CDIH)=7.814 E(NCS )=0.000 E(NOE )=21.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17307.050 grad(E)=2.523 E(BOND)=551.849 E(ANGL)=219.481 | | E(DIHE)=2221.761 E(IMPR)=61.566 E(VDW )=1332.683 E(ELEC)=-21723.497 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=21.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17321.552 grad(E)=2.676 E(BOND)=555.502 E(ANGL)=216.693 | | E(DIHE)=2221.874 E(IMPR)=62.255 E(VDW )=1330.627 E(ELEC)=-21737.496 | | E(HARM)=0.000 E(CDIH)=7.531 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17321.600 grad(E)=2.836 E(BOND)=555.920 E(ANGL)=216.691 | | E(DIHE)=2221.884 E(IMPR)=62.731 E(VDW )=1330.531 E(ELEC)=-21738.351 | | E(HARM)=0.000 E(CDIH)=7.517 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17325.651 grad(E)=4.672 E(BOND)=562.275 E(ANGL)=216.223 | | E(DIHE)=2221.733 E(IMPR)=70.087 E(VDW )=1328.853 E(ELEC)=-21753.934 | | E(HARM)=0.000 E(CDIH)=7.403 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17330.053 grad(E)=2.441 E(BOND)=558.616 E(ANGL)=215.855 | | E(DIHE)=2221.776 E(IMPR)=62.653 E(VDW )=1329.415 E(ELEC)=-21747.415 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=21.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17339.077 grad(E)=1.496 E(BOND)=560.100 E(ANGL)=214.448 | | E(DIHE)=2221.612 E(IMPR)=60.801 E(VDW )=1328.622 E(ELEC)=-21753.814 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=21.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17341.258 grad(E)=1.855 E(BOND)=563.023 E(ANGL)=214.115 | | E(DIHE)=2221.506 E(IMPR)=61.500 E(VDW )=1328.173 E(ELEC)=-21758.854 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=21.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17346.446 grad(E)=2.329 E(BOND)=564.211 E(ANGL)=213.116 | | E(DIHE)=2221.484 E(IMPR)=61.323 E(VDW )=1327.493 E(ELEC)=-21763.307 | | E(HARM)=0.000 E(CDIH)=7.636 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17346.659 grad(E)=1.918 E(BOND)=563.783 E(ANGL)=213.148 | | E(DIHE)=2221.481 E(IMPR)=60.674 E(VDW )=1327.585 E(ELEC)=-21762.571 | | E(HARM)=0.000 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=21.614 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17352.211 grad(E)=1.786 E(BOND)=563.349 E(ANGL)=212.257 | | E(DIHE)=2221.180 E(IMPR)=59.838 E(VDW )=1327.017 E(ELEC)=-21764.899 | | E(HARM)=0.000 E(CDIH)=7.567 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17352.215 grad(E)=1.837 E(BOND)=563.372 E(ANGL)=212.251 | | E(DIHE)=2221.172 E(IMPR)=59.909 E(VDW )=1327.004 E(ELEC)=-21764.966 | | E(HARM)=0.000 E(CDIH)=7.566 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17359.203 grad(E)=1.427 E(BOND)=560.966 E(ANGL)=211.501 | | E(DIHE)=2220.822 E(IMPR)=58.766 E(VDW )=1326.665 E(ELEC)=-21766.833 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=21.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17360.319 grad(E)=1.993 E(BOND)=560.286 E(ANGL)=211.611 | | E(DIHE)=2220.653 E(IMPR)=59.637 E(VDW )=1326.569 E(ELEC)=-21767.927 | | E(HARM)=0.000 E(CDIH)=7.571 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17366.256 grad(E)=2.341 E(BOND)=556.859 E(ANGL)=211.829 | | E(DIHE)=2220.416 E(IMPR)=60.423 E(VDW )=1326.370 E(ELEC)=-21771.086 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=21.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17366.713 grad(E)=1.798 E(BOND)=557.208 E(ANGL)=211.554 | | E(DIHE)=2220.458 E(IMPR)=59.222 E(VDW )=1326.361 E(ELEC)=-21770.424 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=21.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17371.965 grad(E)=1.337 E(BOND)=554.617 E(ANGL)=211.174 | | E(DIHE)=2220.251 E(IMPR)=58.998 E(VDW )=1326.163 E(ELEC)=-21772.187 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=21.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17371.965 grad(E)=1.348 E(BOND)=554.607 E(ANGL)=211.177 | | E(DIHE)=2220.250 E(IMPR)=59.020 E(VDW )=1326.163 E(ELEC)=-21772.202 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=21.069 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17376.040 grad(E)=1.009 E(BOND)=552.607 E(ANGL)=210.308 | | E(DIHE)=2220.236 E(IMPR)=58.691 E(VDW )=1326.139 E(ELEC)=-21772.973 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=21.043 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17376.726 grad(E)=1.402 E(BOND)=551.972 E(ANGL)=210.160 | | E(DIHE)=2220.249 E(IMPR)=59.240 E(VDW )=1326.171 E(ELEC)=-21773.440 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=21.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17380.500 grad(E)=2.415 E(BOND)=550.352 E(ANGL)=208.933 | | E(DIHE)=2220.196 E(IMPR)=61.081 E(VDW )=1326.683 E(ELEC)=-21776.582 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=20.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17380.669 grad(E)=1.986 E(BOND)=550.479 E(ANGL)=209.044 | | E(DIHE)=2220.202 E(IMPR)=60.227 E(VDW )=1326.576 E(ELEC)=-21776.046 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=20.982 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17385.827 grad(E)=1.177 E(BOND)=550.825 E(ANGL)=208.438 | | E(DIHE)=2220.233 E(IMPR)=58.952 E(VDW )=1327.062 E(ELEC)=-21780.191 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=20.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17386.367 grad(E)=1.453 E(BOND)=551.429 E(ANGL)=208.518 | | E(DIHE)=2220.258 E(IMPR)=59.244 E(VDW )=1327.340 E(ELEC)=-21782.024 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=20.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17390.384 grad(E)=1.304 E(BOND)=552.375 E(ANGL)=208.158 | | E(DIHE)=2220.262 E(IMPR)=59.002 E(VDW )=1327.730 E(ELEC)=-21786.860 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=20.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17390.834 grad(E)=1.786 E(BOND)=553.139 E(ANGL)=208.196 | | E(DIHE)=2220.272 E(IMPR)=59.708 E(VDW )=1327.954 E(ELEC)=-21789.101 | | E(HARM)=0.000 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=20.928 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17394.774 grad(E)=1.509 E(BOND)=555.818 E(ANGL)=208.211 | | E(DIHE)=2220.152 E(IMPR)=59.224 E(VDW )=1328.928 E(ELEC)=-21796.216 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=20.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17394.829 grad(E)=1.337 E(BOND)=555.428 E(ANGL)=208.140 | | E(DIHE)=2220.162 E(IMPR)=59.002 E(VDW )=1328.812 E(ELEC)=-21795.469 | | E(HARM)=0.000 E(CDIH)=8.137 E(NCS )=0.000 E(NOE )=20.959 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17398.092 grad(E)=1.018 E(BOND)=555.637 E(ANGL)=207.455 | | E(DIHE)=2220.171 E(IMPR)=58.401 E(VDW )=1329.510 E(ELEC)=-21798.314 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=20.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17398.962 grad(E)=1.499 E(BOND)=556.352 E(ANGL)=207.174 | | E(DIHE)=2220.190 E(IMPR)=58.852 E(VDW )=1330.161 E(ELEC)=-21800.713 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=21.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17401.906 grad(E)=1.764 E(BOND)=558.103 E(ANGL)=206.486 | | E(DIHE)=2220.375 E(IMPR)=58.357 E(VDW )=1331.720 E(ELEC)=-21805.960 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=21.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17402.171 grad(E)=1.328 E(BOND)=557.520 E(ANGL)=206.530 | | E(DIHE)=2220.330 E(IMPR)=57.881 E(VDW )=1331.348 E(ELEC)=-21804.793 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=21.057 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17405.257 grad(E)=0.995 E(BOND)=558.516 E(ANGL)=206.139 | | E(DIHE)=2220.343 E(IMPR)=57.270 E(VDW )=1332.243 E(ELEC)=-21808.819 | | E(HARM)=0.000 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=21.090 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17405.423 grad(E)=1.225 E(BOND)=558.989 E(ANGL)=206.132 | | E(DIHE)=2220.351 E(IMPR)=57.503 E(VDW )=1332.524 E(ELEC)=-21809.989 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=21.100 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17408.250 grad(E)=1.299 E(BOND)=559.701 E(ANGL)=206.148 | | E(DIHE)=2220.105 E(IMPR)=57.681 E(VDW )=1333.556 E(ELEC)=-21814.526 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=21.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17408.251 grad(E)=1.328 E(BOND)=559.731 E(ANGL)=206.159 | | E(DIHE)=2220.100 E(IMPR)=57.720 E(VDW )=1333.581 E(ELEC)=-21814.628 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=21.155 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.976 grad(E)=1.360 E(BOND)=558.687 E(ANGL)=206.068 | | E(DIHE)=2220.070 E(IMPR)=57.888 E(VDW )=1334.878 E(ELEC)=-21817.618 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=21.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17410.980 grad(E)=1.312 E(BOND)=558.706 E(ANGL)=206.058 | | E(DIHE)=2220.071 E(IMPR)=57.818 E(VDW )=1334.830 E(ELEC)=-21817.514 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=21.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.080 grad(E)=1.005 E(BOND)=556.420 E(ANGL)=205.542 | | E(DIHE)=2219.959 E(IMPR)=57.651 E(VDW )=1336.111 E(ELEC)=-21818.829 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=21.302 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17414.169 grad(E)=1.178 E(BOND)=556.106 E(ANGL)=205.531 | | E(DIHE)=2219.940 E(IMPR)=57.889 E(VDW )=1336.384 E(ELEC)=-21819.091 | | E(HARM)=0.000 E(CDIH)=7.753 E(NCS )=0.000 E(NOE )=21.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17415.878 grad(E)=1.699 E(BOND)=554.080 E(ANGL)=204.971 | | E(DIHE)=2219.624 E(IMPR)=58.823 E(VDW )=1337.574 E(ELEC)=-21820.124 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=21.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17416.095 grad(E)=1.237 E(BOND)=554.477 E(ANGL)=205.037 | | E(DIHE)=2219.700 E(IMPR)=58.149 E(VDW )=1337.262 E(ELEC)=-21819.866 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=21.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.177 grad(E)=0.868 E(BOND)=553.353 E(ANGL)=204.946 | | E(DIHE)=2219.445 E(IMPR)=57.829 E(VDW )=1338.211 E(ELEC)=-21821.185 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=21.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.191 grad(E)=0.939 E(BOND)=553.297 E(ANGL)=204.963 | | E(DIHE)=2219.424 E(IMPR)=57.897 E(VDW )=1338.299 E(ELEC)=-21821.300 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=21.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.948 grad(E)=0.722 E(BOND)=553.152 E(ANGL)=205.281 | | E(DIHE)=2219.214 E(IMPR)=57.631 E(VDW )=1338.941 E(ELEC)=-21823.338 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=21.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.416 grad(E)=1.070 E(BOND)=553.318 E(ANGL)=205.731 | | E(DIHE)=2219.047 E(IMPR)=57.912 E(VDW )=1339.511 E(ELEC)=-21825.061 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=21.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17422.230 grad(E)=1.299 E(BOND)=553.838 E(ANGL)=206.162 | | E(DIHE)=2218.749 E(IMPR)=58.207 E(VDW )=1340.895 E(ELEC)=-21829.106 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=21.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17422.294 grad(E)=1.084 E(BOND)=553.698 E(ANGL)=206.053 | | E(DIHE)=2218.793 E(IMPR)=57.928 E(VDW )=1340.671 E(ELEC)=-21828.476 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=21.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.754 grad(E)=0.742 E(BOND)=554.051 E(ANGL)=205.521 | | E(DIHE)=2218.706 E(IMPR)=57.680 E(VDW )=1341.823 E(ELEC)=-21831.535 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=21.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17425.016 grad(E)=0.959 E(BOND)=554.470 E(ANGL)=205.460 | | E(DIHE)=2218.676 E(IMPR)=57.924 E(VDW )=1342.370 E(ELEC)=-21832.905 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=21.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17426.763 grad(E)=1.319 E(BOND)=555.484 E(ANGL)=204.764 | | E(DIHE)=2218.702 E(IMPR)=58.298 E(VDW )=1343.664 E(ELEC)=-21836.609 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=21.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.821 grad(E)=1.110 E(BOND)=555.253 E(ANGL)=204.821 | | E(DIHE)=2218.694 E(IMPR)=58.060 E(VDW )=1343.459 E(ELEC)=-21836.047 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=21.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.194 grad(E)=1.208 E(BOND)=556.475 E(ANGL)=204.782 | | E(DIHE)=2218.788 E(IMPR)=58.033 E(VDW )=1344.662 E(ELEC)=-21839.782 | | E(HARM)=0.000 E(CDIH)=7.603 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.277 grad(E)=0.951 E(BOND)=556.168 E(ANGL)=204.750 | | E(DIHE)=2218.768 E(IMPR)=57.812 E(VDW )=1344.422 E(ELEC)=-21839.062 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=21.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.812 grad(E)=0.672 E(BOND)=556.868 E(ANGL)=204.999 | | E(DIHE)=2218.781 E(IMPR)=57.515 E(VDW )=1345.239 E(ELEC)=-21841.986 | | E(HARM)=0.000 E(CDIH)=7.544 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17430.173 grad(E)=0.938 E(BOND)=557.631 E(ANGL)=205.320 | | E(DIHE)=2218.805 E(IMPR)=57.715 E(VDW )=1345.897 E(ELEC)=-21844.248 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=21.207 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17431.590 grad(E)=1.303 E(BOND)=558.814 E(ANGL)=205.612 | | E(DIHE)=2218.733 E(IMPR)=58.038 E(VDW )=1347.547 E(ELEC)=-21848.910 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=21.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17431.671 grad(E)=1.042 E(BOND)=558.516 E(ANGL)=205.510 | | E(DIHE)=2218.745 E(IMPR)=57.763 E(VDW )=1347.227 E(ELEC)=-21848.030 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=21.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.110 grad(E)=0.862 E(BOND)=558.999 E(ANGL)=205.395 | | E(DIHE)=2218.753 E(IMPR)=57.567 E(VDW )=1348.545 E(ELEC)=-21850.924 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=21.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.112 grad(E)=0.828 E(BOND)=558.969 E(ANGL)=205.392 | | E(DIHE)=2218.752 E(IMPR)=57.539 E(VDW )=1348.493 E(ELEC)=-21850.815 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=21.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.455 grad(E)=0.629 E(BOND)=558.306 E(ANGL)=204.905 | | E(DIHE)=2218.816 E(IMPR)=57.394 E(VDW )=1349.292 E(ELEC)=-21851.762 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=21.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.847 grad(E)=0.936 E(BOND)=557.948 E(ANGL)=204.631 | | E(DIHE)=2218.881 E(IMPR)=57.635 E(VDW )=1350.041 E(ELEC)=-21852.616 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=21.194 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17435.878 grad(E)=1.212 E(BOND)=557.048 E(ANGL)=204.365 | | E(DIHE)=2219.023 E(IMPR)=57.957 E(VDW )=1351.841 E(ELEC)=-21854.875 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=21.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.082 grad(E)=0.819 E(BOND)=557.222 E(ANGL)=204.386 | | E(DIHE)=2218.979 E(IMPR)=57.523 E(VDW )=1351.310 E(ELEC)=-21854.225 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=21.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.418 grad(E)=0.566 E(BOND)=556.788 E(ANGL)=204.406 | | E(DIHE)=2218.969 E(IMPR)=57.251 E(VDW )=1352.429 E(ELEC)=-21856.051 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=21.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17437.697 grad(E)=0.774 E(BOND)=556.718 E(ANGL)=204.568 | | E(DIHE)=2218.967 E(IMPR)=57.306 E(VDW )=1353.247 E(ELEC)=-21857.348 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=21.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17438.268 grad(E)=1.521 E(BOND)=556.513 E(ANGL)=204.783 | | E(DIHE)=2218.980 E(IMPR)=57.939 E(VDW )=1355.072 E(ELEC)=-21860.471 | | E(HARM)=0.000 E(CDIH)=7.592 E(NCS )=0.000 E(NOE )=21.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17438.596 grad(E)=0.902 E(BOND)=556.508 E(ANGL)=204.651 | | E(DIHE)=2218.972 E(IMPR)=57.307 E(VDW )=1354.375 E(ELEC)=-21859.296 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=21.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17439.750 grad(E)=0.620 E(BOND)=556.192 E(ANGL)=204.586 | | E(DIHE)=2218.964 E(IMPR)=57.178 E(VDW )=1355.546 E(ELEC)=-21861.130 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=21.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17439.850 grad(E)=0.789 E(BOND)=556.162 E(ANGL)=204.618 | | E(DIHE)=2218.963 E(IMPR)=57.313 E(VDW )=1356.018 E(ELEC)=-21861.854 | | E(HARM)=0.000 E(CDIH)=7.592 E(NCS )=0.000 E(NOE )=21.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.039 grad(E)=0.692 E(BOND)=555.738 E(ANGL)=204.365 | | E(DIHE)=2218.865 E(IMPR)=57.334 E(VDW )=1357.398 E(ELEC)=-21863.679 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=21.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17441.112 grad(E)=0.876 E(BOND)=555.669 E(ANGL)=204.328 | | E(DIHE)=2218.837 E(IMPR)=57.520 E(VDW )=1357.844 E(ELEC)=-21864.256 | | E(HARM)=0.000 E(CDIH)=7.573 E(NCS )=0.000 E(NOE )=21.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.186 grad(E)=0.952 E(BOND)=555.807 E(ANGL)=204.190 | | E(DIHE)=2218.780 E(IMPR)=57.699 E(VDW )=1359.741 E(ELEC)=-21867.384 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=21.427 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17442.210 grad(E)=0.821 E(BOND)=555.757 E(ANGL)=204.182 | | E(DIHE)=2218.786 E(IMPR)=57.577 E(VDW )=1359.490 E(ELEC)=-21866.978 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=21.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.390 grad(E)=0.576 E(BOND)=556.246 E(ANGL)=204.100 | | E(DIHE)=2218.854 E(IMPR)=57.363 E(VDW )=1361.121 E(ELEC)=-21870.086 | | E(HARM)=0.000 E(CDIH)=7.542 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17443.446 grad(E)=0.699 E(BOND)=556.445 E(ANGL)=204.120 | | E(DIHE)=2218.875 E(IMPR)=57.445 E(VDW )=1361.569 E(ELEC)=-21870.925 | | E(HARM)=0.000 E(CDIH)=7.540 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17444.593 grad(E)=0.594 E(BOND)=557.268 E(ANGL)=203.910 | | E(DIHE)=2218.973 E(IMPR)=57.368 E(VDW )=1363.219 E(ELEC)=-21874.442 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=21.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17444.700 grad(E)=0.787 E(BOND)=557.726 E(ANGL)=203.891 | | E(DIHE)=2219.017 E(IMPR)=57.495 E(VDW )=1363.912 E(ELEC)=-21875.893 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=21.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17445.355 grad(E)=1.181 E(BOND)=558.767 E(ANGL)=203.703 | | E(DIHE)=2219.058 E(IMPR)=57.777 E(VDW )=1366.248 E(ELEC)=-21880.171 | | E(HARM)=0.000 E(CDIH)=7.604 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17445.549 grad(E)=0.758 E(BOND)=558.363 E(ANGL)=203.724 | | E(DIHE)=2219.043 E(IMPR)=57.401 E(VDW )=1365.485 E(ELEC)=-21878.790 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=21.631 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.624 grad(E)=0.553 E(BOND)=558.385 E(ANGL)=203.463 | | E(DIHE)=2219.006 E(IMPR)=57.211 E(VDW )=1366.920 E(ELEC)=-21880.863 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=21.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17446.786 grad(E)=0.753 E(BOND)=558.533 E(ANGL)=203.409 | | E(DIHE)=2218.989 E(IMPR)=57.294 E(VDW )=1367.749 E(ELEC)=-21882.038 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=21.708 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17447.694 grad(E)=1.066 E(BOND)=558.674 E(ANGL)=203.164 | | E(DIHE)=2218.877 E(IMPR)=57.694 E(VDW )=1370.024 E(ELEC)=-21885.461 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=21.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17447.755 grad(E)=0.840 E(BOND)=558.603 E(ANGL)=203.180 | | E(DIHE)=2218.898 E(IMPR)=57.457 E(VDW )=1369.562 E(ELEC)=-21884.776 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=21.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.877 grad(E)=0.628 E(BOND)=558.528 E(ANGL)=203.073 | | E(DIHE)=2218.885 E(IMPR)=57.382 E(VDW )=1371.498 E(ELEC)=-21887.616 | | E(HARM)=0.000 E(CDIH)=7.577 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17448.905 grad(E)=0.729 E(BOND)=558.559 E(ANGL)=203.084 | | E(DIHE)=2218.884 E(IMPR)=57.462 E(VDW )=1371.862 E(ELEC)=-21888.142 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=21.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.821 grad(E)=0.725 E(BOND)=558.277 E(ANGL)=203.280 | | E(DIHE)=2218.924 E(IMPR)=57.347 E(VDW )=1373.643 E(ELEC)=-21890.725 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17449.826 grad(E)=0.776 E(BOND)=558.269 E(ANGL)=203.302 | | E(DIHE)=2218.928 E(IMPR)=57.377 E(VDW )=1373.774 E(ELEC)=-21890.912 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.498 grad(E)=0.873 E(BOND)=557.756 E(ANGL)=203.677 | | E(DIHE)=2218.951 E(IMPR)=57.327 E(VDW )=1375.675 E(ELEC)=-21893.333 | | E(HARM)=0.000 E(CDIH)=7.686 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17450.551 grad(E)=0.668 E(BOND)=557.828 E(ANGL)=203.574 | | E(DIHE)=2218.945 E(IMPR)=57.208 E(VDW )=1375.267 E(ELEC)=-21892.819 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=21.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.306 grad(E)=0.455 E(BOND)=557.311 E(ANGL)=203.653 | | E(DIHE)=2218.966 E(IMPR)=56.983 E(VDW )=1376.383 E(ELEC)=-21894.011 | | E(HARM)=0.000 E(CDIH)=7.675 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17451.457 grad(E)=0.614 E(BOND)=557.049 E(ANGL)=203.773 | | E(DIHE)=2218.986 E(IMPR)=57.016 E(VDW )=1377.161 E(ELEC)=-21894.830 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=21.711 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17452.432 grad(E)=0.540 E(BOND)=556.573 E(ANGL)=203.559 | | E(DIHE)=2219.026 E(IMPR)=57.005 E(VDW )=1378.906 E(ELEC)=-21896.823 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=21.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17452.508 grad(E)=0.703 E(BOND)=556.492 E(ANGL)=203.537 | | E(DIHE)=2219.043 E(IMPR)=57.117 E(VDW )=1379.554 E(ELEC)=-21897.553 | | E(HARM)=0.000 E(CDIH)=7.652 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17453.040 grad(E)=1.110 E(BOND)=556.702 E(ANGL)=203.581 | | E(DIHE)=2219.113 E(IMPR)=57.326 E(VDW )=1382.135 E(ELEC)=-21901.153 | | E(HARM)=0.000 E(CDIH)=7.656 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17453.211 grad(E)=0.708 E(BOND)=556.578 E(ANGL)=203.530 | | E(DIHE)=2219.088 E(IMPR)=57.012 E(VDW )=1381.276 E(ELEC)=-21899.966 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=21.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.115 grad(E)=0.565 E(BOND)=556.951 E(ANGL)=203.602 | | E(DIHE)=2219.098 E(IMPR)=56.852 E(VDW )=1382.998 E(ELEC)=-21902.862 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=21.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.193 grad(E)=0.737 E(BOND)=557.178 E(ANGL)=203.682 | | E(DIHE)=2219.105 E(IMPR)=56.921 E(VDW )=1383.685 E(ELEC)=-21904.004 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=21.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17454.705 grad(E)=1.087 E(BOND)=558.109 E(ANGL)=203.675 | | E(DIHE)=2219.034 E(IMPR)=57.153 E(VDW )=1386.121 E(ELEC)=-21907.996 | | E(HARM)=0.000 E(CDIH)=7.639 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17454.857 grad(E)=0.695 E(BOND)=557.764 E(ANGL)=203.646 | | E(DIHE)=2219.055 E(IMPR)=56.845 E(VDW )=1385.328 E(ELEC)=-21906.706 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=21.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.698 grad(E)=0.465 E(BOND)=558.307 E(ANGL)=203.370 | | E(DIHE)=2218.993 E(IMPR)=56.670 E(VDW )=1386.758 E(ELEC)=-21908.975 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=21.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17455.888 grad(E)=0.621 E(BOND)=558.861 E(ANGL)=203.261 | | E(DIHE)=2218.950 E(IMPR)=56.714 E(VDW )=1387.848 E(ELEC)=-21910.680 | | E(HARM)=0.000 E(CDIH)=7.603 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17456.514 grad(E)=0.912 E(BOND)=559.598 E(ANGL)=203.108 | | E(DIHE)=2218.892 E(IMPR)=56.951 E(VDW )=1389.841 E(ELEC)=-21914.074 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=21.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17456.554 grad(E)=0.723 E(BOND)=559.423 E(ANGL)=203.119 | | E(DIHE)=2218.903 E(IMPR)=56.796 E(VDW )=1389.446 E(ELEC)=-21913.407 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=21.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.304 grad(E)=0.540 E(BOND)=559.992 E(ANGL)=203.225 | | E(DIHE)=2218.820 E(IMPR)=56.778 E(VDW )=1391.081 E(ELEC)=-21916.390 | | E(HARM)=0.000 E(CDIH)=7.691 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.317 grad(E)=0.609 E(BOND)=560.101 E(ANGL)=203.257 | | E(DIHE)=2218.808 E(IMPR)=56.829 E(VDW )=1391.324 E(ELEC)=-21916.829 | | E(HARM)=0.000 E(CDIH)=7.700 E(NCS )=0.000 E(NOE )=21.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17458.085 grad(E)=0.448 E(BOND)=560.368 E(ANGL)=203.412 | | E(DIHE)=2218.760 E(IMPR)=56.812 E(VDW )=1392.644 E(ELEC)=-21919.250 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=21.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17458.249 grad(E)=0.631 E(BOND)=560.667 E(ANGL)=203.593 | | E(DIHE)=2218.729 E(IMPR)=56.995 E(VDW )=1393.607 E(ELEC)=-21920.993 | | E(HARM)=0.000 E(CDIH)=7.715 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= 0.0003 ----------------------- | Etotal =-17459.180 grad(E)=0.633 E(BOND)=560.531 E(ANGL)=203.723 | | E(DIHE)=2218.717 E(IMPR)=57.034 E(VDW )=1395.879 E(ELEC)=-21924.089 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=21.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17459.180 grad(E)=0.632 E(BOND)=560.531 E(ANGL)=203.723 | | E(DIHE)=2218.717 E(IMPR)=57.033 E(VDW )=1395.875 E(ELEC)=-21924.084 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=21.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17459.732 grad(E)=0.921 E(BOND)=559.743 E(ANGL)=203.693 | | E(DIHE)=2218.863 E(IMPR)=56.980 E(VDW )=1398.258 E(ELEC)=-21926.183 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=21.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17459.840 grad(E)=0.631 E(BOND)=559.916 E(ANGL)=203.665 | | E(DIHE)=2218.819 E(IMPR)=56.828 E(VDW )=1397.565 E(ELEC)=-21925.579 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=21.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.522 grad(E)=0.561 E(BOND)=559.166 E(ANGL)=203.606 | | E(DIHE)=2218.785 E(IMPR)=56.650 E(VDW )=1399.274 E(ELEC)=-21926.909 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=21.328 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17460.523 grad(E)=0.580 E(BOND)=559.146 E(ANGL)=203.608 | | E(DIHE)=2218.784 E(IMPR)=56.656 E(VDW )=1399.333 E(ELEC)=-21926.955 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=21.328 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17461.089 grad(E)=0.699 E(BOND)=558.918 E(ANGL)=203.711 | | E(DIHE)=2218.754 E(IMPR)=56.603 E(VDW )=1400.742 E(ELEC)=-21928.710 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=21.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17461.089 grad(E)=0.691 E(BOND)=558.919 E(ANGL)=203.709 | | E(DIHE)=2218.754 E(IMPR)=56.600 E(VDW )=1400.726 E(ELEC)=-21928.689 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=21.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17461.745 grad(E)=0.482 E(BOND)=558.969 E(ANGL)=203.851 | | E(DIHE)=2218.754 E(IMPR)=56.387 E(VDW )=1402.037 E(ELEC)=-21930.633 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=21.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17461.762 grad(E)=0.560 E(BOND)=559.004 E(ANGL)=203.896 | | E(DIHE)=2218.754 E(IMPR)=56.407 E(VDW )=1402.289 E(ELEC)=-21931.003 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=21.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17462.382 grad(E)=0.445 E(BOND)=559.017 E(ANGL)=203.801 | | E(DIHE)=2218.728 E(IMPR)=56.383 E(VDW )=1403.228 E(ELEC)=-21932.445 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=21.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17462.512 grad(E)=0.646 E(BOND)=559.117 E(ANGL)=203.785 | | E(DIHE)=2218.712 E(IMPR)=56.521 E(VDW )=1403.904 E(ELEC)=-21933.470 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=21.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17462.953 grad(E)=0.899 E(BOND)=559.226 E(ANGL)=203.566 | | E(DIHE)=2218.689 E(IMPR)=56.707 E(VDW )=1405.461 E(ELEC)=-21935.569 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=21.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17463.043 grad(E)=0.610 E(BOND)=559.155 E(ANGL)=203.606 | | E(DIHE)=2218.695 E(IMPR)=56.504 E(VDW )=1405.003 E(ELEC)=-21934.958 | | E(HARM)=0.000 E(CDIH)=7.549 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17463.704 grad(E)=0.426 E(BOND)=559.102 E(ANGL)=203.391 | | E(DIHE)=2218.676 E(IMPR)=56.388 E(VDW )=1405.952 E(ELEC)=-21936.174 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=21.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17463.815 grad(E)=0.577 E(BOND)=559.151 E(ANGL)=203.310 | | E(DIHE)=2218.667 E(IMPR)=56.463 E(VDW )=1406.541 E(ELEC)=-21936.916 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=21.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17464.492 grad(E)=0.615 E(BOND)=559.748 E(ANGL)=203.404 | | E(DIHE)=2218.699 E(IMPR)=56.515 E(VDW )=1407.754 E(ELEC)=-21939.530 | | E(HARM)=0.000 E(CDIH)=7.476 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17464.492 grad(E)=0.608 E(BOND)=559.739 E(ANGL)=203.402 | | E(DIHE)=2218.699 E(IMPR)=56.510 E(VDW )=1407.740 E(ELEC)=-21939.499 | | E(HARM)=0.000 E(CDIH)=7.476 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17464.836 grad(E)=0.866 E(BOND)=560.707 E(ANGL)=203.751 | | E(DIHE)=2218.711 E(IMPR)=56.798 E(VDW )=1408.848 E(ELEC)=-21942.549 | | E(HARM)=0.000 E(CDIH)=7.431 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17464.945 grad(E)=0.548 E(BOND)=560.350 E(ANGL)=203.611 | | E(DIHE)=2218.706 E(IMPR)=56.550 E(VDW )=1408.479 E(ELEC)=-21941.545 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=21.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17465.473 grad(E)=0.417 E(BOND)=560.624 E(ANGL)=203.668 | | E(DIHE)=2218.699 E(IMPR)=56.534 E(VDW )=1409.057 E(ELEC)=-21942.990 | | E(HARM)=0.000 E(CDIH)=7.458 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17465.584 grad(E)=0.598 E(BOND)=560.896 E(ANGL)=203.754 | | E(DIHE)=2218.698 E(IMPR)=56.651 E(VDW )=1409.472 E(ELEC)=-21944.015 | | E(HARM)=0.000 E(CDIH)=7.469 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17465.988 grad(E)=0.826 E(BOND)=560.944 E(ANGL)=203.593 | | E(DIHE)=2218.721 E(IMPR)=56.862 E(VDW )=1410.435 E(ELEC)=-21945.593 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=21.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17466.051 grad(E)=0.583 E(BOND)=560.903 E(ANGL)=203.618 | | E(DIHE)=2218.714 E(IMPR)=56.686 E(VDW )=1410.174 E(ELEC)=-21945.170 | | E(HARM)=0.000 E(CDIH)=7.513 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17466.635 grad(E)=0.406 E(BOND)=560.648 E(ANGL)=203.302 | | E(DIHE)=2218.734 E(IMPR)=56.671 E(VDW )=1410.760 E(ELEC)=-21945.821 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=21.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17466.710 grad(E)=0.530 E(BOND)=560.587 E(ANGL)=203.186 | | E(DIHE)=2218.746 E(IMPR)=56.760 E(VDW )=1411.065 E(ELEC)=-21946.151 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=21.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17467.255 grad(E)=0.654 E(BOND)=560.335 E(ANGL)=202.966 | | E(DIHE)=2218.832 E(IMPR)=56.864 E(VDW )=1411.783 E(ELEC)=-21947.103 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=21.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17467.255 grad(E)=0.636 E(BOND)=560.339 E(ANGL)=202.970 | | E(DIHE)=2218.830 E(IMPR)=56.852 E(VDW )=1411.764 E(ELEC)=-21947.078 | | E(HARM)=0.000 E(CDIH)=7.503 E(NCS )=0.000 E(NOE )=21.565 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17467.856 grad(E)=0.438 E(BOND)=560.356 E(ANGL)=203.067 | | E(DIHE)=2218.908 E(IMPR)=56.787 E(VDW )=1412.411 E(ELEC)=-21948.417 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=21.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17467.862 grad(E)=0.480 E(BOND)=560.375 E(ANGL)=203.089 | | E(DIHE)=2218.918 E(IMPR)=56.811 E(VDW )=1412.486 E(ELEC)=-21948.569 | | E(HARM)=0.000 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=21.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17468.368 grad(E)=0.344 E(BOND)=560.177 E(ANGL)=203.233 | | E(DIHE)=2218.938 E(IMPR)=56.732 E(VDW )=1412.874 E(ELEC)=-21949.368 | | E(HARM)=0.000 E(CDIH)=7.432 E(NCS )=0.000 E(NOE )=21.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-17468.490 grad(E)=0.483 E(BOND)=560.119 E(ANGL)=203.400 | | E(DIHE)=2218.958 E(IMPR)=56.781 E(VDW )=1413.184 E(ELEC)=-21949.992 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=21.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-17468.907 grad(E)=0.741 E(BOND)=559.719 E(ANGL)=203.331 | | E(DIHE)=2218.971 E(IMPR)=56.934 E(VDW )=1413.836 E(ELEC)=-21950.767 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=21.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17468.960 grad(E)=0.543 E(BOND)=559.784 E(ANGL)=203.326 | | E(DIHE)=2218.967 E(IMPR)=56.800 E(VDW )=1413.669 E(ELEC)=-21950.573 | | E(HARM)=0.000 E(CDIH)=7.424 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.327 grad(E)=0.634 E(BOND)=559.565 E(ANGL)=203.123 | | E(DIHE)=2218.902 E(IMPR)=57.008 E(VDW )=1414.144 E(ELEC)=-21951.113 | | E(HARM)=0.000 E(CDIH)=7.380 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17469.346 grad(E)=0.512 E(BOND)=559.589 E(ANGL)=203.149 | | E(DIHE)=2218.913 E(IMPR)=56.915 E(VDW )=1414.058 E(ELEC)=-21951.016 | | E(HARM)=0.000 E(CDIH)=7.387 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.797 grad(E)=0.387 E(BOND)=559.558 E(ANGL)=203.079 | | E(DIHE)=2218.933 E(IMPR)=56.905 E(VDW )=1414.364 E(ELEC)=-21951.663 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=21.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17469.842 grad(E)=0.507 E(BOND)=559.582 E(ANGL)=203.071 | | E(DIHE)=2218.942 E(IMPR)=56.983 E(VDW )=1414.499 E(ELEC)=-21951.941 | | E(HARM)=0.000 E(CDIH)=7.346 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17470.241 grad(E)=0.655 E(BOND)=559.980 E(ANGL)=203.252 | | E(DIHE)=2218.931 E(IMPR)=57.079 E(VDW )=1414.970 E(ELEC)=-21953.490 | | E(HARM)=0.000 E(CDIH)=7.363 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17470.253 grad(E)=0.557 E(BOND)=559.908 E(ANGL)=203.217 | | E(DIHE)=2218.932 E(IMPR)=57.020 E(VDW )=1414.900 E(ELEC)=-21953.266 | | E(HARM)=0.000 E(CDIH)=7.361 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17470.696 grad(E)=0.449 E(BOND)=560.435 E(ANGL)=203.363 | | E(DIHE)=2218.840 E(IMPR)=57.028 E(VDW )=1415.329 E(ELEC)=-21954.751 | | E(HARM)=0.000 E(CDIH)=7.394 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17470.698 grad(E)=0.483 E(BOND)=560.486 E(ANGL)=203.381 | | E(DIHE)=2218.833 E(IMPR)=57.048 E(VDW )=1415.366 E(ELEC)=-21954.874 | | E(HARM)=0.000 E(CDIH)=7.397 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.110 grad(E)=0.440 E(BOND)=560.779 E(ANGL)=203.290 | | E(DIHE)=2218.819 E(IMPR)=57.015 E(VDW )=1415.664 E(ELEC)=-21955.721 | | E(HARM)=0.000 E(CDIH)=7.393 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17471.130 grad(E)=0.545 E(BOND)=560.880 E(ANGL)=203.279 | | E(DIHE)=2218.816 E(IMPR)=57.063 E(VDW )=1415.749 E(ELEC)=-21955.956 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=21.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.586 grad(E)=0.428 E(BOND)=561.109 E(ANGL)=203.056 | | E(DIHE)=2218.804 E(IMPR)=57.002 E(VDW )=1416.061 E(ELEC)=-21956.616 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=21.625 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17471.588 grad(E)=0.451 E(BOND)=561.128 E(ANGL)=203.046 | | E(DIHE)=2218.804 E(IMPR)=57.012 E(VDW )=1416.080 E(ELEC)=-21956.654 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=21.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17472.025 grad(E)=0.319 E(BOND)=561.089 E(ANGL)=202.903 | | E(DIHE)=2218.830 E(IMPR)=56.913 E(VDW )=1416.261 E(ELEC)=-21957.007 | | E(HARM)=0.000 E(CDIH)=7.383 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-17472.116 grad(E)=0.431 E(BOND)=561.136 E(ANGL)=202.847 | | E(DIHE)=2218.851 E(IMPR)=56.928 E(VDW )=1416.394 E(ELEC)=-21957.255 | | E(HARM)=0.000 E(CDIH)=7.394 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= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-17472.556 grad(E)=0.550 E(BOND)=561.300 E(ANGL)=202.949 | | E(DIHE)=2218.837 E(IMPR)=56.803 E(VDW )=1416.710 E(ELEC)=-21958.147 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=21.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17472.561 grad(E)=0.496 E(BOND)=561.272 E(ANGL)=202.932 | | E(DIHE)=2218.838 E(IMPR)=56.790 E(VDW )=1416.679 E(ELEC)=-21958.062 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=21.568 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17472.851 grad(E)=0.684 E(BOND)=561.474 E(ANGL)=203.091 | | E(DIHE)=2218.811 E(IMPR)=56.832 E(VDW )=1416.907 E(ELEC)=-21958.922 | | E(HARM)=0.000 E(CDIH)=7.399 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17472.891 grad(E)=0.496 E(BOND)=561.401 E(ANGL)=203.036 | | E(DIHE)=2218.818 E(IMPR)=56.744 E(VDW )=1416.846 E(ELEC)=-21958.701 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=21.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17473.300 grad(E)=0.362 E(BOND)=561.229 E(ANGL)=203.037 | | E(DIHE)=2218.767 E(IMPR)=56.759 E(VDW )=1416.961 E(ELEC)=-21958.960 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=21.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17473.324 grad(E)=0.448 E(BOND)=561.203 E(ANGL)=203.052 | | E(DIHE)=2218.752 E(IMPR)=56.818 E(VDW )=1416.998 E(ELEC)=-21959.040 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=21.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17473.647 grad(E)=0.534 E(BOND)=560.633 E(ANGL)=202.941 | | E(DIHE)=2218.732 E(IMPR)=56.896 E(VDW )=1417.072 E(ELEC)=-21958.785 | | E(HARM)=0.000 E(CDIH)=7.301 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17473.649 grad(E)=0.501 E(BOND)=560.664 E(ANGL)=202.945 | | E(DIHE)=2218.733 E(IMPR)=56.878 E(VDW )=1417.068 E(ELEC)=-21958.800 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=21.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17473.992 grad(E)=0.387 E(BOND)=560.159 E(ANGL)=202.865 | | E(DIHE)=2218.795 E(IMPR)=56.751 E(VDW )=1417.102 E(ELEC)=-21958.533 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=21.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17473.993 grad(E)=0.409 E(BOND)=560.132 E(ANGL)=202.863 | | E(DIHE)=2218.799 E(IMPR)=56.755 E(VDW )=1417.105 E(ELEC)=-21958.516 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=21.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17474.304 grad(E)=0.355 E(BOND)=560.097 E(ANGL)=202.865 | | E(DIHE)=2218.849 E(IMPR)=56.703 E(VDW )=1417.106 E(ELEC)=-21958.791 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=21.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17474.349 grad(E)=0.499 E(BOND)=560.109 E(ANGL)=202.886 | | E(DIHE)=2218.877 E(IMPR)=56.745 E(VDW )=1417.109 E(ELEC)=-21958.941 | | E(HARM)=0.000 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=21.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17474.668 grad(E)=0.445 E(BOND)=560.467 E(ANGL)=202.969 | | E(DIHE)=2218.881 E(IMPR)=56.801 E(VDW )=1417.103 E(ELEC)=-21959.734 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=21.521 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17474.671 grad(E)=0.403 E(BOND)=560.427 E(ANGL)=202.957 | | E(DIHE)=2218.881 E(IMPR)=56.776 E(VDW )=1417.103 E(ELEC)=-21959.661 | | E(HARM)=0.000 E(CDIH)=7.323 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17474.984 grad(E)=0.304 E(BOND)=560.608 E(ANGL)=202.931 | | E(DIHE)=2218.880 E(IMPR)=56.740 E(VDW )=1417.106 E(ELEC)=-21960.074 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=21.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-17475.086 grad(E)=0.445 E(BOND)=560.856 E(ANGL)=202.949 | | E(DIHE)=2218.880 E(IMPR)=56.787 E(VDW )=1417.114 E(ELEC)=-21960.478 | | E(HARM)=0.000 E(CDIH)=7.279 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17475.297 grad(E)=0.732 E(BOND)=561.067 E(ANGL)=202.666 | | E(DIHE)=2218.988 E(IMPR)=56.908 E(VDW )=1417.150 E(ELEC)=-21960.914 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=21.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17475.364 grad(E)=0.467 E(BOND)=560.975 E(ANGL)=202.744 | | E(DIHE)=2218.952 E(IMPR)=56.772 E(VDW )=1417.136 E(ELEC)=-21960.771 | | E(HARM)=0.000 E(CDIH)=7.289 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17475.723 grad(E)=0.330 E(BOND)=561.119 E(ANGL)=202.491 | | E(DIHE)=2219.037 E(IMPR)=56.728 E(VDW )=1417.132 E(ELEC)=-21961.113 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=21.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17475.756 grad(E)=0.416 E(BOND)=561.214 E(ANGL)=202.409 | | E(DIHE)=2219.072 E(IMPR)=56.761 E(VDW )=1417.133 E(ELEC)=-21961.252 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=21.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17476.009 grad(E)=0.554 E(BOND)=561.547 E(ANGL)=202.506 | | E(DIHE)=2219.074 E(IMPR)=56.819 E(VDW )=1417.133 E(ELEC)=-21961.989 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=21.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17476.018 grad(E)=0.465 E(BOND)=561.485 E(ANGL)=202.485 | | E(DIHE)=2219.073 E(IMPR)=56.777 E(VDW )=1417.132 E(ELEC)=-21961.873 | | E(HARM)=0.000 E(CDIH)=7.329 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17476.330 grad(E)=0.340 E(BOND)=561.660 E(ANGL)=202.693 | | E(DIHE)=2219.060 E(IMPR)=56.706 E(VDW )=1417.160 E(ELEC)=-21962.477 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=21.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17476.342 grad(E)=0.408 E(BOND)=561.717 E(ANGL)=202.752 | | E(DIHE)=2219.058 E(IMPR)=56.724 E(VDW )=1417.168 E(ELEC)=-21962.620 | | E(HARM)=0.000 E(CDIH)=7.281 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17476.645 grad(E)=0.314 E(BOND)=561.673 E(ANGL)=202.853 | | E(DIHE)=2219.068 E(IMPR)=56.676 E(VDW )=1417.142 E(ELEC)=-21962.927 | | E(HARM)=0.000 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=21.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17476.671 grad(E)=0.400 E(BOND)=561.678 E(ANGL)=202.905 | | E(DIHE)=2219.072 E(IMPR)=56.710 E(VDW )=1417.134 E(ELEC)=-21963.044 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=21.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17476.979 grad(E)=0.440 E(BOND)=561.272 E(ANGL)=202.607 | | E(DIHE)=2219.089 E(IMPR)=56.797 E(VDW )=1417.084 E(ELEC)=-21962.769 | | E(HARM)=0.000 E(CDIH)=7.352 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17476.979 grad(E)=0.424 E(BOND)=561.283 E(ANGL)=202.616 | | E(DIHE)=2219.088 E(IMPR)=56.788 E(VDW )=1417.086 E(ELEC)=-21962.779 | | E(HARM)=0.000 E(CDIH)=7.349 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.756 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.306 E(NOE)= 4.693 NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.450 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.220 E(NOE)= 2.418 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.756 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.306 E(NOE)= 4.693 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 3 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.407 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.685 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.087 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.173 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.728 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.575 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 538 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.512 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.152 E(NOE)= 1.149 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.475 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.405 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.450 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.220 E(NOE)= 2.418 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.088 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.138 E(NOE)= 0.947 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.527 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.348 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.756 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.306 E(NOE)= 4.693 ========== spectrum 1 restraint 912 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.758 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.118 E(NOE)= 0.696 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 15 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 15 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.186453E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 54.646 Energy= 0.010 C= 1.000 Equil= 28.000 Delta= -5.646 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.925 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.924953 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 50 N | 50 CA ) 1.402 1.458 -0.056 0.789 250.000 ( 56 C | 57 N ) 1.266 1.329 -0.063 1.003 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187627E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CB | 4 OG1 | 4 HG1 ) 101.534 109.500 -7.966 0.967 50.000 ( 48 CZ | 48 NH1 | 48 HH11) 125.756 119.999 5.757 0.505 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 112.113 120.002 -7.888 0.948 50.000 ( 50 HN | 50 N | 50 CA ) 112.787 119.237 -6.449 0.634 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.796 120.002 -5.205 0.413 50.000 ( 56 N | 56 CA | 56 C ) 106.045 111.140 -5.094 1.976 250.000 ( 76 HN | 76 N | 76 CA ) 124.628 119.237 5.391 0.443 50.000 ( 76 CA | 76 CB | 76 HB2 ) 103.450 109.283 -5.834 0.518 50.000 ( 75 C | 76 N | 76 HN ) 112.496 119.249 -6.753 0.694 50.000 ( 87 N | 87 CA | 87 C ) 106.025 111.140 -5.114 1.992 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 10 RMS deviation= 1.017 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01657 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 10.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.261 180.000 -6.739 1.383 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.696 180.000 8.304 2.101 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.047 180.000 5.953 1.079 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.675 180.000 7.325 1.634 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -173.468 180.000 -6.532 1.300 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 174.614 180.000 5.386 0.884 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.389 180.000 -5.611 0.959 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.831 180.000 7.169 1.565 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -173.783 180.000 -6.217 1.178 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.553 180.000 -6.447 1.266 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 167.936 180.000 12.064 4.434 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.534 180.000 -5.466 0.910 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -172.566 180.000 -7.434 1.683 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -175.000 180.000 -5.000 0.762 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.254 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.25375 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3135 atoms have been selected out of 4812 SELRPN: 3135 atoms have been selected out of 4812 SELRPN: 3135 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4812 SELRPN: 1677 atoms have been selected out of 4812 SELRPN: 1677 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9405 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17633.316 grad(E)=2.722 E(BOND)=561.283 E(ANGL)=100.850 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1417.086 E(ELEC)=-21962.779 | | E(HARM)=0.000 E(CDIH)=7.349 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 | ------------------------------------------------------------------------------- NBONDS: found 667631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4192 ----------------------- | Etotal =10782.789 grad(E)=128.961 E(BOND)=11597.242 E(ANGL)=16308.721 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=2142.559 E(ELEC)=-21515.976 | | E(HARM)=0.000 E(CDIH)=7.349 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= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-17633.404 grad(E)=2.725 E(BOND)=560.779 E(ANGL)=100.853 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1416.969 E(ELEC)=-21962.249 | | E(HARM)=0.000 E(CDIH)=7.349 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17633.544 grad(E)=2.723 E(BOND)=560.386 E(ANGL)=100.889 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1416.815 E(ELEC)=-21961.877 | | E(HARM)=0.000 E(CDIH)=7.349 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-17633.621 grad(E)=2.728 E(BOND)=559.883 E(ANGL)=100.985 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1416.596 E(ELEC)=-21961.329 | | E(HARM)=0.000 E(CDIH)=7.349 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17633.984 grad(E)=2.724 E(BOND)=559.377 E(ANGL)=101.043 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1416.267 E(ELEC)=-21960.914 | | E(HARM)=0.000 E(CDIH)=7.349 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-17634.282 grad(E)=2.727 E(BOND)=558.634 E(ANGL)=101.211 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1415.679 E(ELEC)=-21960.049 | | E(HARM)=0.000 E(CDIH)=7.349 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= 8 ------ stepsize= 0.0019 ----------------------- | Etotal =-17634.444 grad(E)=2.758 E(BOND)=560.950 E(ANGL)=100.055 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1415.147 E(ELEC)=-21960.840 | | E(HARM)=0.000 E(CDIH)=7.349 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= 9 ------ stepsize= -0.0008 ----------------------- | Etotal =-17634.653 grad(E)=2.730 E(BOND)=559.806 E(ANGL)=100.453 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1415.347 E(ELEC)=-21960.502 | | E(HARM)=0.000 E(CDIH)=7.349 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= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-17634.385 grad(E)=2.768 E(BOND)=564.353 E(ANGL)=101.958 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1414.980 E(ELEC)=-21965.918 | | E(HARM)=0.000 E(CDIH)=7.349 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17634.789 grad(E)=2.721 E(BOND)=561.395 E(ANGL)=100.862 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1415.202 E(ELEC)=-21962.492 | | E(HARM)=0.000 E(CDIH)=7.349 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-17634.843 grad(E)=2.721 E(BOND)=561.410 E(ANGL)=100.883 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1415.155 E(ELEC)=-21962.534 | | E(HARM)=0.000 E(CDIH)=7.349 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= 13 ------ stepsize= 0.0028 ----------------------- | Etotal =-17635.229 grad(E)=2.723 E(BOND)=561.600 E(ANGL)=101.089 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1414.750 E(ELEC)=-21962.912 | | E(HARM)=0.000 E(CDIH)=7.349 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= 14 ------ stepsize= 0.0046 ----------------------- | Etotal =-17635.476 grad(E)=2.740 E(BOND)=562.142 E(ANGL)=101.494 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1414.154 E(ELEC)=-21963.509 | | E(HARM)=0.000 E(CDIH)=7.349 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-17635.526 grad(E)=2.778 E(BOND)=559.037 E(ANGL)=99.908 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1413.140 E(ELEC)=-21957.855 | | E(HARM)=0.000 E(CDIH)=7.349 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= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-17635.832 grad(E)=2.731 E(BOND)=560.439 E(ANGL)=100.478 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1413.594 E(ELEC)=-21960.586 | | E(HARM)=0.000 E(CDIH)=7.349 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17636.033 grad(E)=2.722 E(BOND)=560.541 E(ANGL)=100.813 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1413.390 E(ELEC)=-21961.020 | | E(HARM)=0.000 E(CDIH)=7.349 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17636.034 grad(E)=2.722 E(BOND)=560.562 E(ANGL)=100.848 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1413.373 E(ELEC)=-21961.060 | | E(HARM)=0.000 E(CDIH)=7.349 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-17636.108 grad(E)=2.722 E(BOND)=560.634 E(ANGL)=100.935 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1413.248 E(ELEC)=-21961.169 | | E(HARM)=0.000 E(CDIH)=7.349 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= 20 ------ stepsize= 0.0039 ----------------------- | Etotal =-17636.399 grad(E)=2.735 E(BOND)=561.436 E(ANGL)=101.760 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1412.237 E(ELEC)=-21962.075 | | E(HARM)=0.000 E(CDIH)=7.349 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-17636.614 grad(E)=2.744 E(BOND)=559.405 E(ANGL)=100.089 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1410.931 E(ELEC)=-21957.282 | | E(HARM)=0.000 E(CDIH)=7.349 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-17636.657 grad(E)=2.730 E(BOND)=559.968 E(ANGL)=100.507 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1411.304 E(ELEC)=-21958.679 | | E(HARM)=0.000 E(CDIH)=7.349 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-17636.969 grad(E)=2.725 E(BOND)=560.076 E(ANGL)=100.537 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1410.721 E(ELEC)=-21958.547 | | E(HARM)=0.000 E(CDIH)=7.349 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= 24 ------ stepsize= 0.0010 ----------------------- | Etotal =-17637.245 grad(E)=2.724 E(BOND)=560.580 E(ANGL)=100.658 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1409.517 E(ELEC)=-21958.244 | | E(HARM)=0.000 E(CDIH)=7.349 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= 25 ------ stepsize= 0.0014 ----------------------- | Etotal =-17637.237 grad(E)=2.740 E(BOND)=562.111 E(ANGL)=102.048 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1408.556 E(ELEC)=-21960.195 | | E(HARM)=0.000 E(CDIH)=7.349 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-17637.365 grad(E)=2.723 E(BOND)=561.247 E(ANGL)=101.307 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1409.041 E(ELEC)=-21959.203 | | E(HARM)=0.000 E(CDIH)=7.349 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= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-17637.460 grad(E)=2.727 E(BOND)=559.863 E(ANGL)=100.269 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1408.603 E(ELEC)=-21956.438 | | E(HARM)=0.000 E(CDIH)=7.349 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-17637.460 grad(E)=2.726 E(BOND)=559.981 E(ANGL)=100.354 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1408.641 E(ELEC)=-21956.680 | | E(HARM)=0.000 E(CDIH)=7.349 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-17637.637 grad(E)=2.724 E(BOND)=559.927 E(ANGL)=100.426 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1408.254 E(ELEC)=-21956.488 | | E(HARM)=0.000 E(CDIH)=7.349 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= 30 ------ stepsize= 0.0022 ----------------------- | Etotal =-17638.075 grad(E)=2.735 E(BOND)=559.902 E(ANGL)=100.929 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1406.270 E(ELEC)=-21955.419 | | E(HARM)=0.000 E(CDIH)=7.349 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= 31 ------ stepsize= 0.0010 ----------------------- | Etotal =-17638.059 grad(E)=2.745 E(BOND)=559.981 E(ANGL)=101.497 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1404.051 E(ELEC)=-21953.831 | | E(HARM)=0.000 E(CDIH)=7.349 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17638.379 grad(E)=2.722 E(BOND)=559.752 E(ANGL)=101.130 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1405.138 E(ELEC)=-21954.642 | | E(HARM)=0.000 E(CDIH)=7.349 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-17638.434 grad(E)=2.722 E(BOND)=559.433 E(ANGL)=100.526 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1405.008 E(ELEC)=-21953.645 | | E(HARM)=0.000 E(CDIH)=7.349 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17638.435 grad(E)=2.723 E(BOND)=559.389 E(ANGL)=100.445 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1404.990 E(ELEC)=-21953.502 | | E(HARM)=0.000 E(CDIH)=7.349 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17638.540 grad(E)=2.723 E(BOND)=560.066 E(ANGL)=100.432 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1404.897 E(ELEC)=-21954.178 | | E(HARM)=0.000 E(CDIH)=7.349 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= 36 ------ stepsize= 0.0028 ----------------------- | Etotal =-17638.953 grad(E)=2.730 E(BOND)=566.066 E(ANGL)=100.386 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1404.179 E(ELEC)=-21959.828 | | E(HARM)=0.000 E(CDIH)=7.349 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= 37 ------ stepsize= 0.0013 ----------------------- | Etotal =-17639.357 grad(E)=2.733 E(BOND)=564.166 E(ANGL)=100.484 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1403.319 E(ELEC)=-21957.569 | | E(HARM)=0.000 E(CDIH)=7.349 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= 38 ------ stepsize= -0.0002 ----------------------- | Etotal =-17639.379 grad(E)=2.728 E(BOND)=564.453 E(ANGL)=100.450 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1403.465 E(ELEC)=-21957.991 | | E(HARM)=0.000 E(CDIH)=7.349 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= 39 ------ stepsize= 0.0011 ----------------------- | Etotal =-17639.162 grad(E)=2.781 E(BOND)=558.512 E(ANGL)=101.262 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1402.662 E(ELEC)=-21951.840 | | E(HARM)=0.000 E(CDIH)=7.349 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-17639.530 grad(E)=2.725 E(BOND)=562.065 E(ANGL)=100.612 | | E(DIHE)=2219.088 E(IMPR)=2.217 E(VDW )=1403.141 E(ELEC)=-21955.591 | | E(HARM)=0.000 E(CDIH)=7.349 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 | ------------------------------------------------------------------------------- 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 4812 X-PLOR> vector do (refx=x) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14436 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 667643 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 =-19414.801 grad(E)=2.416 E(BOND)=562.065 E(ANGL)=100.612 | | E(DIHE)=443.818 E(IMPR)=2.217 E(VDW )=1403.141 E(ELEC)=-21955.591 | | E(HARM)=0.000 E(CDIH)=7.349 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19423.852 grad(E)=2.009 E(BOND)=557.743 E(ANGL)=102.102 | | E(DIHE)=443.884 E(IMPR)=2.301 E(VDW )=1401.412 E(ELEC)=-21958.719 | | E(HARM)=0.011 E(CDIH)=5.950 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19441.433 grad(E)=2.359 E(BOND)=551.302 E(ANGL)=113.697 | | E(DIHE)=444.215 E(IMPR)=2.829 E(VDW )=1394.416 E(ELEC)=-21972.065 | | E(HARM)=0.315 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=20.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19463.679 grad(E)=2.108 E(BOND)=542.941 E(ANGL)=129.636 | | E(DIHE)=444.230 E(IMPR)=4.453 E(VDW )=1386.715 E(ELEC)=-21994.208 | | E(HARM)=1.367 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=18.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19464.067 grad(E)=1.831 E(BOND)=541.796 E(ANGL)=127.203 | | E(DIHE)=444.220 E(IMPR)=4.220 E(VDW )=1387.537 E(ELEC)=-21991.641 | | E(HARM)=1.198 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=18.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19483.768 grad(E)=1.459 E(BOND)=537.814 E(ANGL)=131.990 | | E(DIHE)=444.310 E(IMPR)=5.877 E(VDW )=1379.890 E(ELEC)=-22004.933 | | E(HARM)=2.155 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=16.943 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-19489.549 grad(E)=2.212 E(BOND)=541.081 E(ANGL)=139.585 | | E(DIHE)=444.460 E(IMPR)=7.838 E(VDW )=1373.576 E(ELEC)=-22017.131 | | E(HARM)=3.456 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=15.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19501.121 grad(E)=2.624 E(BOND)=547.246 E(ANGL)=153.766 | | E(DIHE)=445.091 E(IMPR)=13.622 E(VDW )=1359.473 E(ELEC)=-22045.313 | | E(HARM)=7.540 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=13.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-19506.142 grad(E)=1.574 E(BOND)=539.281 E(ANGL)=147.088 | | E(DIHE)=444.826 E(IMPR)=11.331 E(VDW )=1364.102 E(ELEC)=-22035.327 | | E(HARM)=5.848 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=13.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19518.025 grad(E)=1.187 E(BOND)=539.546 E(ANGL)=145.626 | | E(DIHE)=444.833 E(IMPR)=13.142 E(VDW )=1360.745 E(ELEC)=-22044.424 | | E(HARM)=7.061 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=13.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19520.490 grad(E)=1.614 E(BOND)=542.783 E(ANGL)=145.910 | | E(DIHE)=444.858 E(IMPR)=14.513 E(VDW )=1358.623 E(ELEC)=-22050.677 | | E(HARM)=8.045 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=12.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19529.973 grad(E)=1.838 E(BOND)=548.064 E(ANGL)=146.757 | | E(DIHE)=445.360 E(IMPR)=17.798 E(VDW )=1354.947 E(ELEC)=-22067.778 | | E(HARM)=10.742 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=11.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19531.165 grad(E)=1.317 E(BOND)=544.326 E(ANGL)=145.764 | | E(DIHE)=445.225 E(IMPR)=16.920 E(VDW )=1355.780 E(ELEC)=-22063.480 | | E(HARM)=9.986 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=11.524 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19540.769 grad(E)=1.032 E(BOND)=541.197 E(ANGL)=146.326 | | E(DIHE)=445.462 E(IMPR)=18.485 E(VDW )=1355.850 E(ELEC)=-22073.328 | | E(HARM)=11.555 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=11.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19542.210 grad(E)=1.408 E(BOND)=541.639 E(ANGL)=147.527 | | E(DIHE)=445.610 E(IMPR)=19.430 E(VDW )=1356.019 E(ELEC)=-22078.867 | | E(HARM)=12.554 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=10.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-19549.692 grad(E)=1.686 E(BOND)=538.316 E(ANGL)=148.787 | | E(DIHE)=445.806 E(IMPR)=21.796 E(VDW )=1358.361 E(ELEC)=-22091.886 | | E(HARM)=15.598 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=10.139 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19550.536 grad(E)=1.231 E(BOND)=537.299 E(ANGL)=147.954 | | E(DIHE)=445.750 E(IMPR)=21.193 E(VDW )=1357.719 E(ELEC)=-22088.735 | | E(HARM)=14.795 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=10.290 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19558.601 grad(E)=0.980 E(BOND)=535.724 E(ANGL)=146.925 | | E(DIHE)=446.017 E(IMPR)=22.450 E(VDW )=1358.710 E(ELEC)=-22097.849 | | E(HARM)=16.775 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=9.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19559.250 grad(E)=1.262 E(BOND)=536.637 E(ANGL)=147.055 | | E(DIHE)=446.126 E(IMPR)=22.955 E(VDW )=1359.160 E(ELEC)=-22101.281 | | E(HARM)=17.594 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=9.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19565.863 grad(E)=1.551 E(BOND)=537.038 E(ANGL)=148.122 | | E(DIHE)=446.363 E(IMPR)=24.676 E(VDW )=1359.023 E(ELEC)=-22114.698 | | E(HARM)=20.878 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=9.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-19566.252 grad(E)=1.245 E(BOND)=535.888 E(ANGL)=147.583 | | E(DIHE)=446.313 E(IMPR)=24.328 E(VDW )=1359.006 E(ELEC)=-22112.122 | | E(HARM)=20.202 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=9.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19574.414 grad(E)=0.966 E(BOND)=535.198 E(ANGL)=149.117 | | E(DIHE)=446.616 E(IMPR)=25.318 E(VDW )=1356.947 E(ELEC)=-22122.089 | | E(HARM)=22.947 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=8.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-19574.687 grad(E)=1.147 E(BOND)=535.816 E(ANGL)=149.813 | | E(DIHE)=446.687 E(IMPR)=25.555 E(VDW )=1356.549 E(ELEC)=-22124.267 | | E(HARM)=23.601 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=8.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19581.490 grad(E)=1.226 E(BOND)=536.374 E(ANGL)=151.365 | | E(DIHE)=447.215 E(IMPR)=26.368 E(VDW )=1353.693 E(ELEC)=-22134.235 | | E(HARM)=26.650 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=8.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19581.501 grad(E)=1.178 E(BOND)=536.175 E(ANGL)=151.249 | | E(DIHE)=447.194 E(IMPR)=26.333 E(VDW )=1353.796 E(ELEC)=-22133.850 | | E(HARM)=26.523 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=8.560 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19587.680 grad(E)=1.100 E(BOND)=535.417 E(ANGL)=154.623 | | E(DIHE)=447.487 E(IMPR)=27.222 E(VDW )=1350.847 E(ELEC)=-22143.770 | | E(HARM)=29.866 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=8.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19587.730 grad(E)=1.007 E(BOND)=535.140 E(ANGL)=154.224 | | E(DIHE)=447.461 E(IMPR)=27.142 E(VDW )=1351.072 E(ELEC)=-22142.953 | | E(HARM)=29.573 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=8.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19592.957 grad(E)=0.830 E(BOND)=533.118 E(ANGL)=157.112 | | E(DIHE)=447.776 E(IMPR)=27.891 E(VDW )=1349.658 E(ELEC)=-22151.046 | | E(HARM)=32.011 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=8.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19593.067 grad(E)=0.954 E(BOND)=533.295 E(ANGL)=157.762 | | E(DIHE)=447.831 E(IMPR)=28.027 E(VDW )=1349.441 E(ELEC)=-22152.410 | | E(HARM)=32.445 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=8.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19597.078 grad(E)=1.068 E(BOND)=532.201 E(ANGL)=161.448 | | E(DIHE)=448.015 E(IMPR)=28.818 E(VDW )=1348.112 E(ELEC)=-22160.952 | | E(HARM)=34.982 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=7.985 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19597.188 grad(E)=0.908 E(BOND)=531.917 E(ANGL)=160.769 | | E(DIHE)=447.987 E(IMPR)=28.699 E(VDW )=1348.283 E(ELEC)=-22159.748 | | E(HARM)=34.608 E(CDIH)=2.277 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19601.208 grad(E)=0.820 E(BOND)=531.734 E(ANGL)=162.159 | | E(DIHE)=448.151 E(IMPR)=29.295 E(VDW )=1347.145 E(ELEC)=-22166.803 | | E(HARM)=36.556 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=7.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19601.233 grad(E)=0.888 E(BOND)=531.917 E(ANGL)=162.356 | | E(DIHE)=448.167 E(IMPR)=29.350 E(VDW )=1347.056 E(ELEC)=-22167.415 | | E(HARM)=36.734 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=7.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19605.437 grad(E)=0.830 E(BOND)=532.439 E(ANGL)=162.805 | | E(DIHE)=448.462 E(IMPR)=30.165 E(VDW )=1346.582 E(ELEC)=-22175.116 | | E(HARM)=38.754 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=7.606 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19605.468 grad(E)=0.903 E(BOND)=532.695 E(ANGL)=162.930 | | E(DIHE)=448.490 E(IMPR)=30.247 E(VDW )=1346.548 E(ELEC)=-22175.836 | | E(HARM)=38.953 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=7.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19608.879 grad(E)=0.980 E(BOND)=533.589 E(ANGL)=164.381 | | E(DIHE)=448.691 E(IMPR)=31.300 E(VDW )=1346.198 E(ELEC)=-22184.377 | | E(HARM)=41.226 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19609.013 grad(E)=0.807 E(BOND)=533.001 E(ANGL)=164.004 | | E(DIHE)=448.655 E(IMPR)=31.119 E(VDW )=1346.237 E(ELEC)=-22182.980 | | E(HARM)=40.836 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=7.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19612.316 grad(E)=0.680 E(BOND)=532.194 E(ANGL)=163.555 | | E(DIHE)=448.916 E(IMPR)=31.805 E(VDW )=1346.570 E(ELEC)=-22187.874 | | E(HARM)=42.273 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=7.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19612.409 grad(E)=0.798 E(BOND)=532.404 E(ANGL)=163.584 | | E(DIHE)=448.970 E(IMPR)=31.948 E(VDW )=1346.652 E(ELEC)=-22188.848 | | E(HARM)=42.575 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=7.565 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19615.094 grad(E)=0.899 E(BOND)=532.304 E(ANGL)=164.269 | | E(DIHE)=449.203 E(IMPR)=32.714 E(VDW )=1347.050 E(ELEC)=-22194.936 | | E(HARM)=44.122 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=7.721 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14436 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19659.216 grad(E)=0.940 E(BOND)=532.304 E(ANGL)=164.269 | | E(DIHE)=449.203 E(IMPR)=32.714 E(VDW )=1347.050 E(ELEC)=-22194.936 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=7.721 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0008 ----------------------- | Etotal =-19657.293 grad(E)=1.923 E(BOND)=535.513 E(ANGL)=166.133 | | E(DIHE)=449.151 E(IMPR)=33.174 E(VDW )=1345.863 E(ELEC)=-22198.744 | | E(HARM)=0.058 E(CDIH)=3.839 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19661.295 grad(E)=0.613 E(BOND)=531.654 E(ANGL)=164.634 | | E(DIHE)=449.177 E(IMPR)=32.897 E(VDW )=1346.545 E(ELEC)=-22196.505 | | E(HARM)=0.010 E(CDIH)=2.574 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19662.701 grad(E)=0.445 E(BOND)=531.261 E(ANGL)=165.243 | | E(DIHE)=449.181 E(IMPR)=33.171 E(VDW )=1346.198 E(ELEC)=-22197.975 | | E(HARM)=0.024 E(CDIH)=2.478 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-19663.464 grad(E)=0.638 E(BOND)=531.511 E(ANGL)=166.454 | | E(DIHE)=449.190 E(IMPR)=33.581 E(VDW )=1345.709 E(ELEC)=-22200.121 | | E(HARM)=0.066 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=7.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19665.751 grad(E)=0.701 E(BOND)=530.945 E(ANGL)=169.056 | | E(DIHE)=449.292 E(IMPR)=34.636 E(VDW )=1344.736 E(ELEC)=-22204.822 | | E(HARM)=0.208 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=7.713 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-19665.758 grad(E)=0.741 E(BOND)=530.994 E(ANGL)=169.239 | | E(DIHE)=449.299 E(IMPR)=34.700 E(VDW )=1344.683 E(ELEC)=-22205.099 | | E(HARM)=0.219 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=7.713 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19668.551 grad(E)=0.625 E(BOND)=529.967 E(ANGL)=172.208 | | E(DIHE)=449.451 E(IMPR)=36.053 E(VDW )=1343.313 E(ELEC)=-22210.364 | | E(HARM)=0.493 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=7.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19668.690 grad(E)=0.764 E(BOND)=529.982 E(ANGL)=173.190 | | E(DIHE)=449.495 E(IMPR)=36.441 E(VDW )=1342.960 E(ELEC)=-22211.825 | | E(HARM)=0.596 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=7.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19671.616 grad(E)=0.687 E(BOND)=530.198 E(ANGL)=176.505 | | E(DIHE)=449.764 E(IMPR)=38.398 E(VDW )=1341.717 E(ELEC)=-22219.471 | | E(HARM)=1.209 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19671.616 grad(E)=0.682 E(BOND)=530.186 E(ANGL)=176.480 | | E(DIHE)=449.763 E(IMPR)=38.385 E(VDW )=1341.724 E(ELEC)=-22219.422 | | E(HARM)=1.204 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19673.833 grad(E)=0.732 E(BOND)=531.385 E(ANGL)=178.389 | | E(DIHE)=450.035 E(IMPR)=39.934 E(VDW )=1340.765 E(ELEC)=-22226.202 | | E(HARM)=1.872 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19673.837 grad(E)=0.701 E(BOND)=531.273 E(ANGL)=178.293 | | E(DIHE)=450.023 E(IMPR)=39.869 E(VDW )=1340.801 E(ELEC)=-22225.925 | | E(HARM)=1.841 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19676.464 grad(E)=0.572 E(BOND)=531.947 E(ANGL)=179.762 | | E(DIHE)=450.266 E(IMPR)=41.256 E(VDW )=1340.471 E(ELEC)=-22232.722 | | E(HARM)=2.623 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=7.820 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-19676.555 grad(E)=0.682 E(BOND)=532.400 E(ANGL)=180.219 | | E(DIHE)=450.322 E(IMPR)=41.575 E(VDW )=1340.415 E(ELEC)=-22234.253 | | E(HARM)=2.825 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=7.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-19678.940 grad(E)=0.798 E(BOND)=533.313 E(ANGL)=181.577 | | E(DIHE)=450.585 E(IMPR)=42.923 E(VDW )=1340.923 E(ELEC)=-22242.190 | | E(HARM)=3.954 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=7.794 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19678.953 grad(E)=0.743 E(BOND)=533.151 E(ANGL)=181.445 | | E(DIHE)=450.567 E(IMPR)=42.829 E(VDW )=1340.883 E(ELEC)=-22241.648 | | E(HARM)=3.868 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=7.794 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19681.676 grad(E)=0.594 E(BOND)=532.104 E(ANGL)=182.150 | | E(DIHE)=450.840 E(IMPR)=43.818 E(VDW )=1341.771 E(ELEC)=-22247.604 | | E(HARM)=5.084 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=7.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-19681.727 grad(E)=0.677 E(BOND)=532.159 E(ANGL)=182.356 | | E(DIHE)=450.884 E(IMPR)=43.978 E(VDW )=1341.924 E(ELEC)=-22248.545 | | E(HARM)=5.297 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19684.120 grad(E)=0.720 E(BOND)=531.409 E(ANGL)=183.474 | | E(DIHE)=451.044 E(IMPR)=44.628 E(VDW )=1342.816 E(ELEC)=-22254.504 | | E(HARM)=6.622 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-19684.124 grad(E)=0.750 E(BOND)=531.437 E(ANGL)=183.541 | | E(DIHE)=451.051 E(IMPR)=44.657 E(VDW )=1342.857 E(ELEC)=-22254.760 | | E(HARM)=6.684 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=7.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19687.115 grad(E)=0.615 E(BOND)=530.706 E(ANGL)=184.531 | | E(DIHE)=451.347 E(IMPR)=45.076 E(VDW )=1343.230 E(ELEC)=-22260.724 | | E(HARM)=8.222 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=7.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19687.308 grad(E)=0.775 E(BOND)=530.928 E(ANGL)=185.027 | | E(DIHE)=451.446 E(IMPR)=45.226 E(VDW )=1343.379 E(ELEC)=-22262.673 | | E(HARM)=8.775 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19690.322 grad(E)=0.795 E(BOND)=531.090 E(ANGL)=186.316 | | E(DIHE)=451.697 E(IMPR)=45.612 E(VDW )=1343.210 E(ELEC)=-22269.983 | | E(HARM)=11.142 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19690.330 grad(E)=0.754 E(BOND)=530.980 E(ANGL)=186.218 | | E(DIHE)=451.684 E(IMPR)=45.590 E(VDW )=1343.213 E(ELEC)=-22269.612 | | E(HARM)=11.012 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=8.074 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19692.692 grad(E)=0.792 E(BOND)=532.075 E(ANGL)=187.144 | | E(DIHE)=451.977 E(IMPR)=45.820 E(VDW )=1342.557 E(ELEC)=-22276.567 | | E(HARM)=13.321 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=8.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19692.762 grad(E)=0.669 E(BOND)=531.687 E(ANGL)=186.914 | | E(DIHE)=451.933 E(IMPR)=45.780 E(VDW )=1342.640 E(ELEC)=-22275.547 | | E(HARM)=12.962 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=8.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19694.531 grad(E)=0.571 E(BOND)=532.310 E(ANGL)=187.474 | | E(DIHE)=452.157 E(IMPR)=45.881 E(VDW )=1341.730 E(ELEC)=-22279.029 | | E(HARM)=14.490 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=8.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19694.539 grad(E)=0.538 E(BOND)=532.212 E(ANGL)=187.415 | | E(DIHE)=452.143 E(IMPR)=45.874 E(VDW )=1341.782 E(ELEC)=-22278.817 | | E(HARM)=14.393 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=8.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19695.786 grad(E)=0.476 E(BOND)=532.006 E(ANGL)=187.832 | | E(DIHE)=452.241 E(IMPR)=45.911 E(VDW )=1341.073 E(ELEC)=-22280.590 | | E(HARM)=15.227 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=8.461 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19695.795 grad(E)=0.518 E(BOND)=532.060 E(ANGL)=187.894 | | E(DIHE)=452.251 E(IMPR)=45.916 E(VDW )=1341.008 E(ELEC)=-22280.759 | | E(HARM)=15.309 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=8.468 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19697.159 grad(E)=0.408 E(BOND)=531.082 E(ANGL)=189.327 | | E(DIHE)=452.419 E(IMPR)=45.950 E(VDW )=1340.094 E(ELEC)=-22282.514 | | E(HARM)=16.045 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=8.510 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19697.204 grad(E)=0.480 E(BOND)=531.010 E(ANGL)=189.710 | | E(DIHE)=452.457 E(IMPR)=45.962 E(VDW )=1339.902 E(ELEC)=-22282.901 | | E(HARM)=16.215 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=8.521 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19698.296 grad(E)=0.567 E(BOND)=530.143 E(ANGL)=190.887 | | E(DIHE)=452.601 E(IMPR)=46.055 E(VDW )=1339.234 E(ELEC)=-22284.514 | | E(HARM)=16.829 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=8.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-19698.306 grad(E)=0.517 E(BOND)=530.152 E(ANGL)=190.763 | | E(DIHE)=452.588 E(IMPR)=46.045 E(VDW )=1339.288 E(ELEC)=-22284.374 | | E(HARM)=16.773 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=8.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19699.534 grad(E)=0.419 E(BOND)=529.739 E(ANGL)=191.094 | | E(DIHE)=452.732 E(IMPR)=46.215 E(VDW )=1338.941 E(ELEC)=-22286.181 | | E(HARM)=17.243 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=8.534 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-19699.553 grad(E)=0.469 E(BOND)=529.766 E(ANGL)=191.176 | | E(DIHE)=452.752 E(IMPR)=46.242 E(VDW )=1338.899 E(ELEC)=-22286.432 | | E(HARM)=17.313 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=8.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19700.582 grad(E)=0.478 E(BOND)=530.421 E(ANGL)=190.539 | | E(DIHE)=452.949 E(IMPR)=46.596 E(VDW )=1338.483 E(ELEC)=-22287.957 | | E(HARM)=17.686 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=8.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19700.582 grad(E)=0.481 E(BOND)=530.432 E(ANGL)=190.536 | | E(DIHE)=452.950 E(IMPR)=46.599 E(VDW )=1338.480 E(ELEC)=-22287.970 | | E(HARM)=17.690 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=8.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19701.530 grad(E)=0.442 E(BOND)=532.002 E(ANGL)=188.708 | | E(DIHE)=453.137 E(IMPR)=47.071 E(VDW )=1338.234 E(ELEC)=-22289.512 | | E(HARM)=17.989 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=8.441 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4812 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36506 -12.67730 -16.28355 velocity [A/ps] : -0.00438 -0.01138 -0.01177 ang. mom. [amu A/ps] : -85416.49296 39948.70746 9649.51647 kin. ener. [Kcal/mol] : 0.08265 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36506 -12.67730 -16.28355 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18283.616 E(kin)=1435.902 temperature=100.108 | | Etotal =-19719.519 grad(E)=0.481 E(BOND)=532.002 E(ANGL)=188.708 | | E(DIHE)=453.137 E(IMPR)=47.071 E(VDW )=1338.234 E(ELEC)=-22289.512 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=8.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16613.632 E(kin)=1185.796 temperature=82.671 | | Etotal =-17799.427 grad(E)=16.424 E(BOND)=1058.418 E(ANGL)=543.215 | | E(DIHE)=468.278 E(IMPR)=72.054 E(VDW )=1354.377 E(ELEC)=-21664.329 | | E(HARM)=350.024 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=14.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17300.857 E(kin)=1160.760 temperature=80.926 | | Etotal =-18461.618 grad(E)=12.903 E(BOND)=822.843 E(ANGL)=436.141 | | E(DIHE)=459.189 E(IMPR)=60.553 E(VDW )=1385.037 E(ELEC)=-21936.825 | | E(HARM)=294.602 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=12.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=538.245 E(kin)=149.085 temperature=10.394 | | Etotal =465.524 grad(E)=2.423 E(BOND)=89.290 E(ANGL)=82.487 | | E(DIHE)=4.732 E(IMPR)=7.478 E(VDW )=29.456 E(ELEC)=231.043 | | E(HARM)=118.350 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=1.781 | | 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 667878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16853.956 E(kin)=1454.076 temperature=101.375 | | Etotal =-18308.032 grad(E)=15.140 E(BOND)=822.155 E(ANGL)=552.156 | | E(DIHE)=472.617 E(IMPR)=74.745 E(VDW )=1376.109 E(ELEC)=-21932.141 | | E(HARM)=312.653 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16673.182 E(kin)=1484.197 temperature=103.475 | | Etotal =-18157.379 grad(E)=14.639 E(BOND)=880.757 E(ANGL)=510.480 | | E(DIHE)=472.104 E(IMPR)=74.433 E(VDW )=1359.807 E(ELEC)=-21820.831 | | E(HARM)=348.471 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=12.974 | | 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)=110.606 E(kin)=119.143 temperature=8.306 | | Etotal =169.055 grad(E)=1.712 E(BOND)=82.918 E(ANGL)=56.961 | | E(DIHE)=3.883 E(IMPR)=1.578 E(VDW )=13.009 E(ELEC)=94.453 | | E(HARM)=24.199 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=1.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16987.020 E(kin)=1322.479 temperature=92.200 | | Etotal =-18309.499 grad(E)=13.771 E(BOND)=851.800 E(ANGL)=473.310 | | E(DIHE)=465.646 E(IMPR)=67.493 E(VDW )=1372.422 E(ELEC)=-21878.828 | | E(HARM)=321.536 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=12.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=499.465 E(kin)=210.627 temperature=14.684 | | Etotal =381.820 grad(E)=2.270 E(BOND)=90.899 E(ANGL)=80.037 | | E(DIHE)=7.774 E(IMPR)=8.796 E(VDW )=26.030 E(ELEC)=185.781 | | E(HARM)=89.564 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=1.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16762.752 E(kin)=1454.273 temperature=101.389 | | Etotal =-18217.024 grad(E)=14.109 E(BOND)=877.915 E(ANGL)=490.676 | | E(DIHE)=476.532 E(IMPR)=78.772 E(VDW )=1391.857 E(ELEC)=-21877.484 | | E(HARM)=331.288 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=9.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16798.100 E(kin)=1419.353 temperature=98.954 | | Etotal =-18217.453 grad(E)=14.298 E(BOND)=875.890 E(ANGL)=494.812 | | E(DIHE)=476.580 E(IMPR)=72.090 E(VDW )=1410.640 E(ELEC)=-21895.302 | | E(HARM)=331.709 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=11.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.421 E(kin)=85.359 temperature=5.951 | | Etotal =85.213 grad(E)=1.301 E(BOND)=67.476 E(ANGL)=36.907 | | E(DIHE)=1.829 E(IMPR)=2.657 E(VDW )=26.317 E(ELEC)=30.199 | | E(HARM)=8.775 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=1.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16924.046 E(kin)=1354.770 temperature=94.452 | | Etotal =-18278.817 grad(E)=13.947 E(BOND)=859.830 E(ANGL)=480.478 | | E(DIHE)=469.291 E(IMPR)=69.026 E(VDW )=1385.162 E(ELEC)=-21884.319 | | E(HARM)=324.927 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=12.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=417.923 E(kin)=184.635 temperature=12.872 | | Etotal =318.581 grad(E)=2.015 E(BOND)=84.587 E(ANGL)=69.479 | | E(DIHE)=8.244 E(IMPR)=7.657 E(VDW )=31.736 E(ELEC)=152.886 | | E(HARM)=73.460 E(CDIH)=0.890 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 | ------------------------------------------------------------------------------- NBONDS: found 668068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16833.926 E(kin)=1439.819 temperature=100.381 | | Etotal =-18273.745 grad(E)=14.059 E(BOND)=845.480 E(ANGL)=482.677 | | E(DIHE)=469.322 E(IMPR)=74.827 E(VDW )=1364.299 E(ELEC)=-21853.992 | | E(HARM)=326.249 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=13.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16797.025 E(kin)=1447.327 temperature=100.904 | | Etotal =-18244.353 grad(E)=14.277 E(BOND)=857.684 E(ANGL)=497.009 | | E(DIHE)=472.393 E(IMPR)=79.692 E(VDW )=1386.714 E(ELEC)=-21885.750 | | E(HARM)=332.505 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=10.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.358 E(kin)=57.949 temperature=4.040 | | Etotal =56.557 grad(E)=0.680 E(BOND)=51.834 E(ANGL)=21.913 | | E(DIHE)=1.965 E(IMPR)=1.653 E(VDW )=8.276 E(ELEC)=36.982 | | E(HARM)=5.719 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=1.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16892.291 E(kin)=1377.909 temperature=96.065 | | Etotal =-18270.201 grad(E)=14.029 E(BOND)=859.294 E(ANGL)=484.610 | | E(DIHE)=470.066 E(IMPR)=71.692 E(VDW )=1385.550 E(ELEC)=-21884.677 | | E(HARM)=326.822 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=11.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=366.202 E(kin)=167.372 temperature=11.669 | | Etotal =277.746 grad(E)=1.784 E(BOND)=77.710 E(ANGL)=61.578 | | E(DIHE)=7.331 E(IMPR)=8.123 E(VDW )=27.802 E(ELEC)=133.690 | | E(HARM)=63.767 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.908 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36365 -12.67635 -16.28341 velocity [A/ps] : -0.01522 0.01583 -0.00482 ang. mom. [amu A/ps] : -35345.94303-124452.44236 -24165.07540 kin. ener. [Kcal/mol] : 0.14538 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36365 -12.67635 -16.28341 velocity [A/ps] : 0.00165 -0.02835 -0.02414 ang. mom. [amu A/ps] : 182715.84608-141517.40994 10191.25961 kin. ener. [Kcal/mol] : 0.39931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36365 -12.67635 -16.28341 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15789.548 E(kin)=2810.447 temperature=195.938 | | Etotal =-18599.995 grad(E)=13.684 E(BOND)=845.480 E(ANGL)=482.677 | | E(DIHE)=469.322 E(IMPR)=74.827 E(VDW )=1364.299 E(ELEC)=-21853.992 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=13.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13638.697 E(kin)=2659.366 temperature=185.405 | | Etotal =-16298.063 grad(E)=22.517 E(BOND)=1454.627 E(ANGL)=868.900 | | E(DIHE)=483.713 E(IMPR)=88.626 E(VDW )=1321.662 E(ELEC)=-21222.440 | | E(HARM)=685.079 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=16.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14508.907 E(kin)=2515.507 temperature=175.376 | | Etotal =-17024.413 grad(E)=19.984 E(BOND)=1210.467 E(ANGL)=752.982 | | E(DIHE)=475.905 E(IMPR)=80.814 E(VDW )=1408.375 E(ELEC)=-21548.260 | | E(HARM)=573.585 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=15.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=695.810 E(kin)=177.070 temperature=12.345 | | Etotal =589.657 grad(E)=1.816 E(BOND)=106.963 E(ANGL)=96.344 | | E(DIHE)=4.147 E(IMPR)=6.164 E(VDW )=58.096 E(ELEC)=248.411 | | E(HARM)=229.718 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=1.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13837.912 E(kin)=2915.872 temperature=203.288 | | Etotal =-16753.785 grad(E)=21.970 E(BOND)=1274.356 E(ANGL)=869.701 | | E(DIHE)=485.906 E(IMPR)=97.863 E(VDW )=1443.220 E(ELEC)=-21565.803 | | E(HARM)=622.920 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=12.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13656.251 E(kin)=2909.406 temperature=202.837 | | Etotal =-16565.657 grad(E)=21.672 E(BOND)=1315.346 E(ANGL)=837.679 | | E(DIHE)=486.398 E(IMPR)=98.344 E(VDW )=1383.303 E(ELEC)=-21360.354 | | E(HARM)=650.344 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=15.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.206 E(kin)=110.006 temperature=7.669 | | Etotal =164.247 grad(E)=1.068 E(BOND)=79.586 E(ANGL)=57.016 | | E(DIHE)=2.983 E(IMPR)=3.702 E(VDW )=39.596 E(ELEC)=137.632 | | E(HARM)=14.197 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=1.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14082.579 E(kin)=2712.456 temperature=189.106 | | Etotal =-16795.035 grad(E)=20.828 E(BOND)=1262.907 E(ANGL)=795.331 | | E(DIHE)=481.152 E(IMPR)=89.579 E(VDW )=1395.839 E(ELEC)=-21454.307 | | E(HARM)=611.965 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=15.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=655.180 E(kin)=246.001 temperature=17.151 | | Etotal =489.848 grad(E)=1.712 E(BOND)=107.877 E(ANGL)=89.777 | | E(DIHE)=6.370 E(IMPR)=10.133 E(VDW )=51.270 E(ELEC)=221.704 | | E(HARM)=167.210 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=1.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13730.425 E(kin)=2809.649 temperature=195.882 | | Etotal =-16540.075 grad(E)=21.736 E(BOND)=1332.482 E(ANGL)=831.540 | | E(DIHE)=486.295 E(IMPR)=88.246 E(VDW )=1389.740 E(ELEC)=-21346.824 | | E(HARM)=653.095 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=17.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13835.214 E(kin)=2847.348 temperature=198.511 | | Etotal =-16682.562 grad(E)=21.311 E(BOND)=1296.613 E(ANGL)=815.316 | | E(DIHE)=486.950 E(IMPR)=84.868 E(VDW )=1424.871 E(ELEC)=-21447.300 | | E(HARM)=635.647 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=14.045 | | 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)=51.443 E(kin)=80.561 temperature=5.617 | | Etotal =103.658 grad(E)=0.928 E(BOND)=74.500 E(ANGL)=43.881 | | E(DIHE)=1.562 E(IMPR)=3.259 E(VDW )=13.525 E(ELEC)=51.754 | | E(HARM)=18.325 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=2.456 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14000.124 E(kin)=2757.420 temperature=192.241 | | Etotal =-16757.544 grad(E)=20.989 E(BOND)=1274.142 E(ANGL)=801.992 | | E(DIHE)=483.084 E(IMPR)=88.009 E(VDW )=1405.516 E(ELEC)=-21451.971 | | E(HARM)=619.859 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=14.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=548.319 E(kin)=215.757 temperature=15.042 | | Etotal =407.872 grad(E)=1.514 E(BOND)=99.302 E(ANGL)=78.127 | | E(DIHE)=5.944 E(IMPR)=8.770 E(VDW )=44.729 E(ELEC)=183.499 | | E(HARM)=137.390 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=1.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13876.585 E(kin)=3081.424 temperature=214.830 | | Etotal =-16958.008 grad(E)=19.874 E(BOND)=1141.442 E(ANGL)=749.161 | | E(DIHE)=486.519 E(IMPR)=82.085 E(VDW )=1425.453 E(ELEC)=-21450.614 | | E(HARM)=590.205 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=11.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13766.750 E(kin)=2900.229 temperature=202.198 | | Etotal =-16666.979 grad(E)=21.412 E(BOND)=1299.738 E(ANGL)=824.031 | | E(DIHE)=487.210 E(IMPR)=90.509 E(VDW )=1426.418 E(ELEC)=-21463.201 | | E(HARM)=646.692 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=13.731 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.950 E(kin)=68.885 temperature=4.802 | | Etotal =90.948 grad(E)=0.719 E(BOND)=73.365 E(ANGL)=34.515 | | E(DIHE)=3.724 E(IMPR)=3.509 E(VDW )=20.385 E(ELEC)=65.810 | | E(HARM)=21.984 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=1.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13941.781 E(kin)=2793.122 temperature=194.730 | | Etotal =-16734.903 grad(E)=21.095 E(BOND)=1280.541 E(ANGL)=807.502 | | E(DIHE)=484.116 E(IMPR)=88.634 E(VDW )=1410.742 E(ELEC)=-21454.779 | | E(HARM)=626.567 E(CDIH)=7.202 E(NCS )=0.000 E(NOE )=14.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=485.882 E(kin)=199.809 temperature=13.930 | | Etotal =358.296 grad(E)=1.372 E(BOND)=94.149 E(ANGL)=70.475 | | E(DIHE)=5.758 E(IMPR)=7.870 E(VDW )=41.065 E(ELEC)=162.359 | | E(HARM)=120.053 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36399 -12.67800 -16.28375 velocity [A/ps] : -0.03924 -0.00106 -0.00629 ang. mom. [amu A/ps] : 63715.77961 139216.71356 17700.84842 kin. ener. [Kcal/mol] : 0.45453 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36399 -12.67800 -16.28375 velocity [A/ps] : 0.00780 0.01744 0.03853 ang. mom. [amu A/ps] : 222944.83342-129977.18649 12590.79363 kin. ener. [Kcal/mol] : 0.53173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36399 -12.67800 -16.28375 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13290.344 E(kin)=4257.869 temperature=296.849 | | Etotal =-17548.213 grad(E)=19.388 E(BOND)=1141.442 E(ANGL)=749.161 | | E(DIHE)=486.519 E(IMPR)=82.085 E(VDW )=1425.453 E(ELEC)=-21450.614 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=11.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10543.746 E(kin)=4090.896 temperature=285.208 | | Etotal =-14634.642 grad(E)=27.775 E(BOND)=1920.799 E(ANGL)=1203.410 | | E(DIHE)=497.119 E(IMPR)=107.045 E(VDW )=1365.088 E(ELEC)=-20787.811 | | E(HARM)=1034.735 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=18.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11659.427 E(kin)=3851.917 temperature=268.547 | | Etotal =-15511.344 grad(E)=25.293 E(BOND)=1618.794 E(ANGL)=1072.181 | | E(DIHE)=490.892 E(IMPR)=96.102 E(VDW )=1410.389 E(ELEC)=-21080.846 | | E(HARM)=856.972 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=15.663 | | 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)=908.792 E(kin)=235.808 temperature=16.440 | | Etotal =777.434 grad(E)=1.787 E(BOND)=138.795 E(ANGL)=125.721 | | E(DIHE)=3.385 E(IMPR)=5.984 E(VDW )=65.243 E(ELEC)=296.276 | | E(HARM)=342.098 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=1.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10787.926 E(kin)=4372.689 temperature=304.854 | | Etotal =-15160.615 grad(E)=27.505 E(BOND)=1737.895 E(ANGL)=1168.480 | | E(DIHE)=494.915 E(IMPR)=117.400 E(VDW )=1528.309 E(ELEC)=-21163.845 | | E(HARM)=933.184 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=16.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10593.272 E(kin)=4351.717 temperature=303.392 | | Etotal =-14944.989 grad(E)=27.030 E(BOND)=1779.162 E(ANGL)=1196.254 | | E(DIHE)=497.284 E(IMPR)=116.761 E(VDW )=1433.636 E(ELEC)=-20946.851 | | E(HARM)=952.388 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=17.733 | | 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)=108.922 E(kin)=111.740 temperature=7.790 | | Etotal =171.067 grad(E)=0.999 E(BOND)=111.067 E(ANGL)=66.041 | | E(DIHE)=1.664 E(IMPR)=3.435 E(VDW )=46.949 E(ELEC)=155.325 | | E(HARM)=26.605 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11126.349 E(kin)=4101.817 temperature=285.970 | | Etotal =-15228.167 grad(E)=26.161 E(BOND)=1698.978 E(ANGL)=1134.217 | | E(DIHE)=494.088 E(IMPR)=106.431 E(VDW )=1422.012 E(ELEC)=-21013.849 | | E(HARM)=904.680 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=16.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=838.484 E(kin)=310.637 temperature=21.657 | | Etotal =630.098 grad(E)=1.688 E(BOND)=149.096 E(ANGL)=118.034 | | E(DIHE)=4.163 E(IMPR)=11.424 E(VDW )=58.013 E(ELEC)=245.848 | | E(HARM)=247.276 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10749.818 E(kin)=4260.246 temperature=297.015 | | Etotal =-15010.064 grad(E)=26.944 E(BOND)=1709.459 E(ANGL)=1175.346 | | E(DIHE)=493.858 E(IMPR)=97.631 E(VDW )=1429.167 E(ELEC)=-20912.178 | | E(HARM)=957.577 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=24.303 | | 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)=-10796.995 E(kin)=4292.628 temperature=299.272 | | Etotal =-15089.623 grad(E)=26.705 E(BOND)=1742.926 E(ANGL)=1158.407 | | E(DIHE)=494.386 E(IMPR)=102.040 E(VDW )=1463.019 E(ELEC)=-21023.975 | | E(HARM)=945.408 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=18.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.697 E(kin)=83.699 temperature=5.835 | | Etotal =88.645 grad(E)=0.835 E(BOND)=93.329 E(ANGL)=51.563 | | E(DIHE)=1.816 E(IMPR)=7.798 E(VDW )=27.577 E(ELEC)=79.581 | | E(HARM)=14.318 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=2.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11016.565 E(kin)=4165.421 temperature=290.404 | | Etotal =-15181.986 grad(E)=26.343 E(BOND)=1713.627 E(ANGL)=1142.281 | | E(DIHE)=494.187 E(IMPR)=104.968 E(VDW )=1435.681 E(ELEC)=-21017.224 | | E(HARM)=918.256 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=17.156 | | 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 150 steps ----------------------- | E(kin)+E(total)=702.185 E(kin)=273.416 temperature=19.062 | | Etotal =521.121 grad(E)=1.483 E(BOND)=134.730 E(ANGL)=101.510 | | E(DIHE)=3.560 E(IMPR)=10.562 E(VDW )=53.580 E(ELEC)=205.981 | | E(HARM)=202.979 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=2.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10816.602 E(kin)=4462.474 temperature=311.114 | | Etotal =-15279.076 grad(E)=25.550 E(BOND)=1649.198 E(ANGL)=1076.948 | | E(DIHE)=491.662 E(IMPR)=100.860 E(VDW )=1406.276 E(ELEC)=-20971.499 | | E(HARM)=940.516 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=19.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10762.639 E(kin)=4318.808 temperature=301.098 | | Etotal =-15081.447 grad(E)=26.743 E(BOND)=1738.918 E(ANGL)=1149.572 | | E(DIHE)=495.953 E(IMPR)=100.845 E(VDW )=1450.271 E(ELEC)=-20991.034 | | E(HARM)=947.575 E(CDIH)=9.286 E(NCS )=0.000 E(NOE )=17.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.090 E(kin)=64.858 temperature=4.522 | | Etotal =72.802 grad(E)=0.603 E(BOND)=87.844 E(ANGL)=36.726 | | E(DIHE)=2.168 E(IMPR)=0.658 E(VDW )=21.121 E(ELEC)=66.636 | | E(HARM)=12.029 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10953.083 E(kin)=4203.768 temperature=293.077 | | Etotal =-15156.851 grad(E)=26.443 E(BOND)=1719.950 E(ANGL)=1144.103 | | E(DIHE)=494.629 E(IMPR)=103.937 E(VDW )=1439.329 E(ELEC)=-21010.677 | | E(HARM)=925.586 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=17.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=618.119 E(kin)=248.053 temperature=17.294 | | Etotal =454.858 grad(E)=1.330 E(BOND)=125.153 E(ANGL)=89.863 | | E(DIHE)=3.356 E(IMPR)=9.325 E(VDW )=48.006 E(ELEC)=181.823 | | E(HARM)=176.346 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36377 -12.67708 -16.28653 velocity [A/ps] : 0.01065 -0.01271 -0.00574 ang. mom. [amu A/ps] : -25930.45334 100279.29396 -20061.86740 kin. ener. [Kcal/mol] : 0.08851 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36377 -12.67708 -16.28653 velocity [A/ps] : 0.03590 0.03721 -0.00721 ang. mom. [amu A/ps] : 64728.33492-115946.25327 72504.55522 kin. ener. [Kcal/mol] : 0.78356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36377 -12.67708 -16.28653 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10501.071 E(kin)=5718.520 temperature=398.682 | | Etotal =-16219.591 grad(E)=24.987 E(BOND)=1649.198 E(ANGL)=1076.948 | | E(DIHE)=491.662 E(IMPR)=100.860 E(VDW )=1406.276 E(ELEC)=-20971.499 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=19.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7420.535 E(kin)=5530.688 temperature=385.587 | | Etotal =-12951.223 grad(E)=32.282 E(BOND)=2350.171 E(ANGL)=1568.113 | | E(DIHE)=507.854 E(IMPR)=121.702 E(VDW )=1264.172 E(ELEC)=-20148.739 | | E(HARM)=1355.174 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=19.103 | | 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)=-8705.557 E(kin)=5229.480 temperature=364.588 | | Etotal =-13935.037 grad(E)=29.941 E(BOND)=2069.573 E(ANGL)=1419.206 | | E(DIHE)=499.819 E(IMPR)=111.336 E(VDW )=1412.925 E(ELEC)=-20568.595 | | E(HARM)=1091.982 E(CDIH)=10.570 E(NCS )=0.000 E(NOE )=18.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1037.413 E(kin)=254.290 temperature=17.729 | | Etotal =907.737 grad(E)=1.626 E(BOND)=161.015 E(ANGL)=128.466 | | E(DIHE)=5.695 E(IMPR)=7.627 E(VDW )=104.223 E(ELEC)=296.468 | | E(HARM)=459.833 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7663.792 E(kin)=5783.132 temperature=403.187 | | Etotal =-13446.924 grad(E)=32.087 E(BOND)=2217.616 E(ANGL)=1559.388 | | E(DIHE)=507.427 E(IMPR)=128.145 E(VDW )=1500.906 E(ELEC)=-20612.639 | | E(HARM)=1213.470 E(CDIH)=18.492 E(NCS )=0.000 E(NOE )=20.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7472.355 E(kin)=5785.287 temperature=403.337 | | Etotal =-13257.642 grad(E)=31.652 E(BOND)=2243.892 E(ANGL)=1550.104 | | E(DIHE)=508.165 E(IMPR)=123.704 E(VDW )=1377.897 E(ELEC)=-20316.658 | | E(HARM)=1221.549 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=21.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.770 E(kin)=105.725 temperature=7.371 | | Etotal =166.810 grad(E)=0.741 E(BOND)=83.095 E(ANGL)=58.557 | | E(DIHE)=3.112 E(IMPR)=3.547 E(VDW )=79.049 E(ELEC)=169.278 | | E(HARM)=43.518 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=2.419 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8088.956 E(kin)=5507.384 temperature=383.963 | | Etotal =-13596.339 grad(E)=30.797 E(BOND)=2156.733 E(ANGL)=1484.655 | | E(DIHE)=503.992 E(IMPR)=117.520 E(VDW )=1395.411 E(ELEC)=-20442.627 | | E(HARM)=1156.766 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=19.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=961.538 E(kin)=339.339 temperature=23.658 | | Etotal =735.270 grad(E)=1.525 E(BOND)=154.958 E(ANGL)=119.373 | | E(DIHE)=6.203 E(IMPR)=8.580 E(VDW )=94.140 E(ELEC)=272.290 | | E(HARM)=332.967 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=3.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7664.600 E(kin)=5623.286 temperature=392.043 | | Etotal =-13287.885 grad(E)=31.545 E(BOND)=2259.995 E(ANGL)=1594.774 | | E(DIHE)=510.605 E(IMPR)=127.557 E(VDW )=1465.200 E(ELEC)=-20509.459 | | E(HARM)=1227.133 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=27.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7704.675 E(kin)=5731.876 temperature=399.614 | | Etotal =-13436.551 grad(E)=31.282 E(BOND)=2214.657 E(ANGL)=1510.667 | | E(DIHE)=507.488 E(IMPR)=122.721 E(VDW )=1440.392 E(ELEC)=-20509.633 | | E(HARM)=1241.146 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=23.149 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.742 E(kin)=91.648 temperature=6.390 | | Etotal =93.652 grad(E)=0.803 E(BOND)=67.818 E(ANGL)=59.022 | | E(DIHE)=2.847 E(IMPR)=7.858 E(VDW )=28.318 E(ELEC)=50.771 | | E(HARM)=14.871 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7960.862 E(kin)=5582.214 temperature=389.180 | | Etotal =-13543.077 grad(E)=30.958 E(BOND)=2176.041 E(ANGL)=1493.326 | | E(DIHE)=505.157 E(IMPR)=119.254 E(VDW )=1410.405 E(ELEC)=-20464.962 | | E(HARM)=1184.892 E(CDIH)=11.938 E(NCS )=0.000 E(NOE )=20.872 | | 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 150 steps ----------------------- | E(kin)+E(total)=805.772 E(kin)=301.274 temperature=21.004 | | Etotal =607.464 grad(E)=1.349 E(BOND)=135.229 E(ANGL)=103.978 | | E(DIHE)=5.574 E(IMPR)=8.699 E(VDW )=81.395 E(ELEC)=226.462 | | E(HARM)=274.895 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7677.386 E(kin)=6044.085 temperature=421.380 | | Etotal =-13721.471 grad(E)=29.937 E(BOND)=2091.957 E(ANGL)=1392.769 | | E(DIHE)=502.933 E(IMPR)=125.097 E(VDW )=1481.401 E(ELEC)=-20506.097 | | E(HARM)=1160.267 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=23.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7619.442 E(kin)=5749.986 temperature=400.876 | | Etotal =-13369.428 grad(E)=31.368 E(BOND)=2214.149 E(ANGL)=1533.974 | | E(DIHE)=507.428 E(IMPR)=129.342 E(VDW )=1443.642 E(ELEC)=-20474.433 | | E(HARM)=1246.114 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=17.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.678 E(kin)=92.906 temperature=6.477 | | Etotal =100.005 grad(E)=0.853 E(BOND)=65.888 E(ANGL)=57.839 | | E(DIHE)=3.654 E(IMPR)=5.315 E(VDW )=27.806 E(ELEC)=48.079 | | E(HARM)=33.585 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7875.507 E(kin)=5624.157 temperature=392.104 | | Etotal =-13499.664 grad(E)=31.061 E(BOND)=2185.568 E(ANGL)=1503.488 | | E(DIHE)=505.725 E(IMPR)=121.776 E(VDW )=1418.714 E(ELEC)=-20467.330 | | E(HARM)=1200.198 E(CDIH)=12.090 E(NCS )=0.000 E(NOE )=20.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=713.383 E(kin)=274.791 temperature=19.158 | | Etotal =533.773 grad(E)=1.256 E(BOND)=122.771 E(ANGL)=96.202 | | E(DIHE)=5.254 E(IMPR)=9.105 E(VDW )=73.275 E(ELEC)=197.632 | | E(HARM)=240.125 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36460 -12.67785 -16.28917 velocity [A/ps] : -0.04191 0.01466 -0.02798 ang. mom. [amu A/ps] : -9147.37097-163302.41346 23596.36689 kin. ener. [Kcal/mol] : 0.79204 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1894 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36460 -12.67785 -16.28917 velocity [A/ps] : 0.03046 0.00094 0.02814 ang. mom. [amu A/ps] : -43436.25962 51483.14843 -64161.00371 kin. ener. [Kcal/mol] : 0.49475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36460 -12.67785 -16.28917 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7578.795 E(kin)=7302.943 temperature=509.145 | | Etotal =-14881.738 grad(E)=29.396 E(BOND)=2091.957 E(ANGL)=1392.769 | | E(DIHE)=502.933 E(IMPR)=125.097 E(VDW )=1481.401 E(ELEC)=-20506.097 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=23.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4262.724 E(kin)=6986.999 temperature=487.118 | | Etotal =-11249.723 grad(E)=36.039 E(BOND)=2741.713 E(ANGL)=1987.056 | | E(DIHE)=508.130 E(IMPR)=159.329 E(VDW )=1258.182 E(ELEC)=-19657.961 | | E(HARM)=1716.576 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=21.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5763.318 E(kin)=6623.233 temperature=461.757 | | Etotal =-12386.551 grad(E)=33.619 E(BOND)=2471.388 E(ANGL)=1739.083 | | E(DIHE)=505.452 E(IMPR)=137.027 E(VDW )=1447.680 E(ELEC)=-20094.800 | | E(HARM)=1368.436 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=25.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1137.551 E(kin)=274.457 temperature=19.135 | | Etotal =1054.749 grad(E)=1.605 E(BOND)=160.827 E(ANGL)=161.886 | | E(DIHE)=1.598 E(IMPR)=11.446 E(VDW )=124.666 E(ELEC)=324.332 | | E(HARM)=582.292 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=4.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4561.786 E(kin)=7131.363 temperature=497.183 | | Etotal =-11693.149 grad(E)=35.977 E(BOND)=2744.047 E(ANGL)=1906.067 | | E(DIHE)=510.999 E(IMPR)=141.032 E(VDW )=1525.522 E(ELEC)=-20102.387 | | E(HARM)=1540.292 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=31.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4376.925 E(kin)=7225.755 temperature=503.764 | | Etotal =-11602.679 grad(E)=35.349 E(BOND)=2668.426 E(ANGL)=1898.453 | | E(DIHE)=509.996 E(IMPR)=150.174 E(VDW )=1369.545 E(ELEC)=-19794.007 | | E(HARM)=1556.634 E(CDIH)=11.950 E(NCS )=0.000 E(NOE )=26.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.066 E(kin)=93.196 temperature=6.497 | | Etotal =150.737 grad(E)=0.799 E(BOND)=95.895 E(ANGL)=63.412 | | E(DIHE)=1.761 E(IMPR)=8.008 E(VDW )=91.105 E(ELEC)=144.719 | | E(HARM)=58.288 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5070.121 E(kin)=6924.494 temperature=482.760 | | Etotal =-11994.615 grad(E)=34.484 E(BOND)=2569.907 E(ANGL)=1818.768 | | E(DIHE)=507.724 E(IMPR)=143.600 E(VDW )=1408.612 E(ELEC)=-19944.403 | | E(HARM)=1462.535 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=25.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1064.702 E(kin)=364.368 temperature=25.403 | | Etotal =849.248 grad(E)=1.534 E(BOND)=165.035 E(ANGL)=146.505 | | E(DIHE)=2.826 E(IMPR)=11.865 E(VDW )=115.962 E(ELEC)=292.723 | | E(HARM)=424.365 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=4.854 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4498.288 E(kin)=7053.756 temperature=491.772 | | Etotal =-11552.044 grad(E)=35.377 E(BOND)=2599.917 E(ANGL)=1936.877 | | E(DIHE)=514.208 E(IMPR)=133.377 E(VDW )=1416.519 E(ELEC)=-19746.399 | | E(HARM)=1553.631 E(CDIH)=17.783 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4627.395 E(kin)=7157.427 temperature=499.000 | | Etotal =-11784.823 grad(E)=34.995 E(BOND)=2614.491 E(ANGL)=1858.382 | | E(DIHE)=510.063 E(IMPR)=131.817 E(VDW )=1446.263 E(ELEC)=-19889.528 | | E(HARM)=1508.298 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=21.528 | | 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)=66.090 E(kin)=87.774 temperature=6.119 | | Etotal =118.322 grad(E)=0.518 E(BOND)=69.656 E(ANGL)=53.577 | | E(DIHE)=3.419 E(IMPR)=4.429 E(VDW )=35.715 E(ELEC)=83.739 | | E(HARM)=21.708 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4922.546 E(kin)=7002.138 temperature=488.174 | | Etotal =-11924.684 grad(E)=34.654 E(BOND)=2584.769 E(ANGL)=1831.973 | | E(DIHE)=508.504 E(IMPR)=139.673 E(VDW )=1421.162 E(ELEC)=-19926.111 | | E(HARM)=1477.790 E(CDIH)=13.215 E(NCS )=0.000 E(NOE )=24.342 | | 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)=894.841 E(kin)=321.146 temperature=22.390 | | Etotal =703.749 grad(E)=1.310 E(BOND)=142.186 E(ANGL)=124.959 | | E(DIHE)=3.231 E(IMPR)=11.456 E(VDW )=98.514 E(ELEC)=245.216 | | E(HARM)=347.389 E(CDIH)=3.733 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 | ------------------------------------------------------------------------------- NBONDS: found 666524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4587.656 E(kin)=7456.312 temperature=519.837 | | Etotal =-12043.967 grad(E)=33.699 E(BOND)=2489.037 E(ANGL)=1743.068 | | E(DIHE)=509.112 E(IMPR)=153.515 E(VDW )=1473.976 E(ELEC)=-19873.862 | | E(HARM)=1429.400 E(CDIH)=12.998 E(NCS )=0.000 E(NOE )=18.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4485.457 E(kin)=7195.702 temperature=501.668 | | Etotal =-11681.159 grad(E)=35.091 E(BOND)=2617.114 E(ANGL)=1875.581 | | E(DIHE)=512.186 E(IMPR)=148.847 E(VDW )=1454.865 E(ELEC)=-19862.422 | | E(HARM)=1534.359 E(CDIH)=15.086 E(NCS )=0.000 E(NOE )=23.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.282 E(kin)=83.023 temperature=5.788 | | Etotal =103.773 grad(E)=0.527 E(BOND)=100.875 E(ANGL)=57.434 | | E(DIHE)=1.555 E(IMPR)=7.912 E(VDW )=35.817 E(ELEC)=94.248 | | E(HARM)=45.070 E(CDIH)=3.199 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4813.274 E(kin)=7050.529 temperature=491.547 | | Etotal =-11863.803 grad(E)=34.764 E(BOND)=2592.855 E(ANGL)=1842.875 | | E(DIHE)=509.425 E(IMPR)=141.966 E(VDW )=1429.588 E(ELEC)=-19910.189 | | E(HARM)=1491.932 E(CDIH)=13.683 E(NCS )=0.000 E(NOE )=24.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=797.999 E(kin)=293.427 temperature=20.457 | | Etotal =620.692 grad(E)=1.180 E(BOND)=133.801 E(ANGL)=113.544 | | E(DIHE)=3.313 E(IMPR)=11.396 E(VDW )=88.388 E(ELEC)=219.270 | | E(HARM)=302.684 E(CDIH)=3.697 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : -0.00267 -0.04071 0.01080 ang. mom. [amu A/ps] :-193990.36868-136387.67675 323283.14675 kin. ener. [Kcal/mol] : 0.51201 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: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.02656 -0.06786 0.04424 ang. mom. [amu A/ps] : 71463.49643 73419.71952 139444.40577 kin. ener. [Kcal/mol] : 2.08979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 666514 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)=-5244.221 E(kin)=7210.923 temperature=502.729 | | Etotal =-12455.144 grad(E)=33.125 E(BOND)=2489.037 E(ANGL)=1743.068 | | E(DIHE)=1527.335 E(IMPR)=153.515 E(VDW )=1473.976 E(ELEC)=-19873.862 | | E(HARM)=0.000 E(CDIH)=12.998 E(NCS )=0.000 E(NOE )=18.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4191.567 E(kin)=7101.182 temperature=495.079 | | Etotal =-11292.750 grad(E)=34.957 E(BOND)=2609.487 E(ANGL)=2018.573 | | E(DIHE)=1444.964 E(IMPR)=162.224 E(VDW )=1069.008 E(ELEC)=-18639.275 | | E(HARM)=0.000 E(CDIH)=18.643 E(NCS )=0.000 E(NOE )=23.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4694.745 E(kin)=7041.561 temperature=490.922 | | Etotal =-11736.306 grad(E)=34.073 E(BOND)=2579.041 E(ANGL)=1933.826 | | E(DIHE)=1473.129 E(IMPR)=151.617 E(VDW )=1415.810 E(ELEC)=-19328.748 | | E(HARM)=0.000 E(CDIH)=17.198 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=364.389 E(kin)=89.011 temperature=6.206 | | Etotal =357.678 grad(E)=0.479 E(BOND)=91.366 E(ANGL)=83.135 | | E(DIHE)=22.487 E(IMPR)=6.793 E(VDW )=173.605 E(ELEC)=391.205 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=3.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3478.560 E(kin)=7105.280 temperature=495.364 | | Etotal =-10583.841 grad(E)=35.569 E(BOND)=2686.158 E(ANGL)=2130.724 | | E(DIHE)=1470.585 E(IMPR)=189.878 E(VDW )=659.955 E(ELEC)=-17765.057 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=28.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3847.539 E(kin)=7084.955 temperature=493.947 | | Etotal =-10932.494 grad(E)=34.992 E(BOND)=2653.949 E(ANGL)=2111.377 | | E(DIHE)=1445.887 E(IMPR)=188.562 E(VDW )=831.465 E(ELEC)=-18203.300 | | E(HARM)=0.000 E(CDIH)=17.329 E(NCS )=0.000 E(NOE )=22.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=209.718 E(kin)=63.193 temperature=4.406 | | Etotal =220.097 grad(E)=0.344 E(BOND)=68.823 E(ANGL)=54.782 | | E(DIHE)=13.685 E(IMPR)=11.066 E(VDW )=127.877 E(ELEC)=259.713 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4271.142 E(kin)=7063.258 temperature=492.435 | | Etotal =-11334.400 grad(E)=34.532 E(BOND)=2616.495 E(ANGL)=2022.602 | | E(DIHE)=1459.508 E(IMPR)=170.089 E(VDW )=1123.637 E(ELEC)=-18766.024 | | E(HARM)=0.000 E(CDIH)=17.263 E(NCS )=0.000 E(NOE )=22.029 | | 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 100 steps ----------------------- | E(kin)+E(total)=517.513 E(kin)=80.180 temperature=5.590 | | Etotal =499.716 grad(E)=0.620 E(BOND)=89.135 E(ANGL)=113.302 | | E(DIHE)=23.065 E(IMPR)=20.628 E(VDW )=329.561 E(ELEC)=653.379 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3365.228 E(kin)=7152.937 temperature=498.687 | | Etotal =-10518.164 grad(E)=35.536 E(BOND)=2642.820 E(ANGL)=2191.348 | | E(DIHE)=1456.000 E(IMPR)=190.739 E(VDW )=440.561 E(ELEC)=-17485.639 | | E(HARM)=0.000 E(CDIH)=19.450 E(NCS )=0.000 E(NOE )=26.555 | | 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)=-3376.036 E(kin)=7158.570 temperature=499.080 | | Etotal =-10534.606 grad(E)=35.561 E(BOND)=2706.359 E(ANGL)=2167.834 | | E(DIHE)=1481.426 E(IMPR)=191.136 E(VDW )=530.298 E(ELEC)=-17657.551 | | E(HARM)=0.000 E(CDIH)=18.095 E(NCS )=0.000 E(NOE )=27.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.624 E(kin)=59.887 temperature=4.175 | | Etotal =64.213 grad(E)=0.258 E(BOND)=53.990 E(ANGL)=48.823 | | E(DIHE)=15.672 E(IMPR)=8.026 E(VDW )=59.522 E(ELEC)=64.928 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=6.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3972.773 E(kin)=7095.029 temperature=494.650 | | Etotal =-11067.802 grad(E)=34.875 E(BOND)=2646.450 E(ANGL)=2071.012 | | E(DIHE)=1466.814 E(IMPR)=177.105 E(VDW )=925.858 E(ELEC)=-18396.533 | | E(HARM)=0.000 E(CDIH)=17.541 E(NCS )=0.000 E(NOE )=23.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=597.842 E(kin)=86.603 temperature=6.038 | | Etotal =556.777 grad(E)=0.717 E(BOND)=89.793 E(ANGL)=118.490 | | E(DIHE)=23.309 E(IMPR)=20.090 E(VDW )=389.643 E(ELEC)=747.700 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3112.241 E(kin)=7151.049 temperature=498.555 | | Etotal =-10263.290 grad(E)=35.503 E(BOND)=2719.351 E(ANGL)=2165.320 | | E(DIHE)=1454.571 E(IMPR)=197.989 E(VDW )=428.494 E(ELEC)=-17277.042 | | E(HARM)=0.000 E(CDIH)=16.791 E(NCS )=0.000 E(NOE )=31.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3223.098 E(kin)=7139.997 temperature=497.785 | | Etotal =-10363.094 grad(E)=35.712 E(BOND)=2714.923 E(ANGL)=2184.717 | | E(DIHE)=1461.868 E(IMPR)=200.165 E(VDW )=396.391 E(ELEC)=-17363.688 | | E(HARM)=0.000 E(CDIH)=19.678 E(NCS )=0.000 E(NOE )=22.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.640 E(kin)=48.586 temperature=3.387 | | Etotal =75.325 grad(E)=0.314 E(BOND)=60.026 E(ANGL)=35.092 | | E(DIHE)=4.408 E(IMPR)=8.148 E(VDW )=27.366 E(ELEC)=62.435 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=3.562 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3785.354 E(kin)=7106.271 temperature=495.433 | | Etotal =-10891.625 grad(E)=35.085 E(BOND)=2663.568 E(ANGL)=2099.439 | | E(DIHE)=1465.577 E(IMPR)=182.870 E(VDW )=793.491 E(ELEC)=-18138.322 | | E(HARM)=0.000 E(CDIH)=18.075 E(NCS )=0.000 E(NOE )=23.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=612.004 E(kin)=81.206 temperature=5.661 | | Etotal =571.869 grad(E)=0.736 E(BOND)=88.471 E(ANGL)=115.161 | | E(DIHE)=20.418 E(IMPR)=20.469 E(VDW )=408.186 E(ELEC)=787.582 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3071.547 E(kin)=7203.557 temperature=502.216 | | Etotal =-10275.103 grad(E)=35.331 E(BOND)=2698.121 E(ANGL)=2174.001 | | E(DIHE)=1463.665 E(IMPR)=197.452 E(VDW )=433.722 E(ELEC)=-17281.189 | | E(HARM)=0.000 E(CDIH)=12.219 E(NCS )=0.000 E(NOE )=26.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3112.121 E(kin)=7166.679 temperature=499.645 | | Etotal =-10278.801 grad(E)=35.885 E(BOND)=2742.314 E(ANGL)=2173.504 | | E(DIHE)=1459.341 E(IMPR)=193.985 E(VDW )=494.455 E(ELEC)=-17393.057 | | E(HARM)=0.000 E(CDIH)=18.735 E(NCS )=0.000 E(NOE )=31.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.520 E(kin)=80.689 temperature=5.625 | | Etotal =92.630 grad(E)=0.453 E(BOND)=66.051 E(ANGL)=44.450 | | E(DIHE)=9.728 E(IMPR)=2.726 E(VDW )=37.089 E(ELEC)=88.596 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3650.708 E(kin)=7118.352 temperature=496.276 | | Etotal =-10769.060 grad(E)=35.245 E(BOND)=2679.317 E(ANGL)=2114.252 | | E(DIHE)=1464.330 E(IMPR)=185.093 E(VDW )=733.684 E(ELEC)=-17989.269 | | E(HARM)=0.000 E(CDIH)=18.207 E(NCS )=0.000 E(NOE )=25.326 | | 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 250 steps ----------------------- | E(kin)+E(total)=610.483 E(kin)=84.626 temperature=5.900 | | Etotal =568.711 grad(E)=0.759 E(BOND)=90.146 E(ANGL)=109.006 | | E(DIHE)=18.939 E(IMPR)=18.880 E(VDW )=384.546 E(ELEC)=765.941 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2889.893 E(kin)=7164.600 temperature=499.500 | | Etotal =-10054.493 grad(E)=36.221 E(BOND)=2781.385 E(ANGL)=2170.782 | | E(DIHE)=1461.631 E(IMPR)=205.322 E(VDW )=397.055 E(ELEC)=-17115.457 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=36.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2986.799 E(kin)=7151.587 temperature=498.593 | | Etotal =-10138.386 grad(E)=36.043 E(BOND)=2752.054 E(ANGL)=2216.255 | | E(DIHE)=1464.202 E(IMPR)=200.341 E(VDW )=428.287 E(ELEC)=-17238.516 | | E(HARM)=0.000 E(CDIH)=15.952 E(NCS )=0.000 E(NOE )=23.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.500 E(kin)=60.274 temperature=4.202 | | Etotal =84.464 grad(E)=0.426 E(BOND)=65.622 E(ANGL)=48.319 | | E(DIHE)=11.098 E(IMPR)=7.373 E(VDW )=16.221 E(ELEC)=75.977 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3540.056 E(kin)=7123.892 temperature=496.662 | | Etotal =-10663.948 grad(E)=35.378 E(BOND)=2691.440 E(ANGL)=2131.252 | | E(DIHE)=1464.309 E(IMPR)=187.634 E(VDW )=682.784 E(ELEC)=-17864.143 | | E(HARM)=0.000 E(CDIH)=17.831 E(NCS )=0.000 E(NOE )=24.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=610.200 E(kin)=82.017 temperature=5.718 | | Etotal =570.928 grad(E)=0.774 E(BOND)=90.689 E(ANGL)=108.334 | | E(DIHE)=17.873 E(IMPR)=18.395 E(VDW )=369.090 E(ELEC)=753.745 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=5.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2914.901 E(kin)=7184.481 temperature=500.886 | | Etotal =-10099.382 grad(E)=36.090 E(BOND)=2730.214 E(ANGL)=2156.604 | | E(DIHE)=1446.290 E(IMPR)=209.613 E(VDW )=426.374 E(ELEC)=-17111.206 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=25.240 | | 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)=-2923.781 E(kin)=7174.896 temperature=500.218 | | Etotal =-10098.677 grad(E)=36.023 E(BOND)=2756.680 E(ANGL)=2217.831 | | E(DIHE)=1446.523 E(IMPR)=204.495 E(VDW )=414.692 E(ELEC)=-17182.193 | | E(HARM)=0.000 E(CDIH)=16.395 E(NCS )=0.000 E(NOE )=26.900 | | 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)=18.394 E(kin)=62.866 temperature=4.383 | | Etotal =63.506 grad(E)=0.440 E(BOND)=55.776 E(ANGL)=48.574 | | E(DIHE)=8.489 E(IMPR)=6.990 E(VDW )=14.870 E(ELEC)=45.105 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3452.017 E(kin)=7131.178 temperature=497.170 | | Etotal =-10583.195 grad(E)=35.470 E(BOND)=2700.760 E(ANGL)=2143.621 | | E(DIHE)=1461.768 E(IMPR)=190.043 E(VDW )=644.485 E(ELEC)=-17766.722 | | E(HARM)=0.000 E(CDIH)=17.626 E(NCS )=0.000 E(NOE )=25.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=604.736 E(kin)=81.541 temperature=5.685 | | Etotal =564.886 grad(E)=0.770 E(BOND)=89.527 E(ANGL)=106.370 | | E(DIHE)=17.967 E(IMPR)=18.217 E(VDW )=354.399 E(ELEC)=737.703 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=5.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2950.737 E(kin)=7147.437 temperature=498.303 | | Etotal =-10098.174 grad(E)=36.347 E(BOND)=2778.348 E(ANGL)=2146.366 | | E(DIHE)=1477.807 E(IMPR)=212.887 E(VDW )=359.174 E(ELEC)=-17106.065 | | E(HARM)=0.000 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=19.284 | | 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)=-2924.636 E(kin)=7177.410 temperature=500.393 | | Etotal =-10102.045 grad(E)=35.967 E(BOND)=2742.403 E(ANGL)=2166.508 | | E(DIHE)=1460.908 E(IMPR)=210.357 E(VDW )=366.748 E(ELEC)=-17089.135 | | E(HARM)=0.000 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=23.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.670 E(kin)=51.530 temperature=3.593 | | Etotal =56.366 grad(E)=0.450 E(BOND)=51.052 E(ANGL)=44.258 | | E(DIHE)=8.393 E(IMPR)=5.304 E(VDW )=37.114 E(ELEC)=61.970 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=4.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3386.094 E(kin)=7136.957 temperature=497.573 | | Etotal =-10523.051 grad(E)=35.532 E(BOND)=2705.966 E(ANGL)=2146.482 | | E(DIHE)=1461.660 E(IMPR)=192.582 E(VDW )=609.768 E(ELEC)=-17682.024 | | E(HARM)=0.000 E(CDIH)=17.486 E(NCS )=0.000 E(NOE )=25.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=591.983 E(kin)=79.897 temperature=5.570 | | Etotal =552.202 grad(E)=0.755 E(BOND)=86.768 E(ANGL)=101.007 | | E(DIHE)=17.069 E(IMPR)=18.412 E(VDW )=344.250 E(ELEC)=725.863 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=5.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2893.108 E(kin)=7095.128 temperature=494.657 | | Etotal =-9988.237 grad(E)=36.673 E(BOND)=2828.153 E(ANGL)=2202.298 | | E(DIHE)=1464.109 E(IMPR)=189.286 E(VDW )=435.834 E(ELEC)=-17148.657 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=28.273 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2897.258 E(kin)=7164.699 temperature=499.507 | | Etotal =-10061.957 grad(E)=35.964 E(BOND)=2744.736 E(ANGL)=2163.483 | | E(DIHE)=1467.007 E(IMPR)=206.941 E(VDW )=402.010 E(ELEC)=-17090.701 | | E(HARM)=0.000 E(CDIH)=14.410 E(NCS )=0.000 E(NOE )=30.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.900 E(kin)=51.675 temperature=3.603 | | Etotal =62.253 grad(E)=0.419 E(BOND)=53.272 E(ANGL)=50.018 | | E(DIHE)=7.354 E(IMPR)=7.773 E(VDW )=21.644 E(ELEC)=52.990 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=6.081 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3331.779 E(kin)=7140.039 temperature=497.788 | | Etotal =-10471.819 grad(E)=35.580 E(BOND)=2710.273 E(ANGL)=2148.371 | | E(DIHE)=1462.255 E(IMPR)=194.178 E(VDW )=586.684 E(ELEC)=-17616.321 | | E(HARM)=0.000 E(CDIH)=17.145 E(NCS )=0.000 E(NOE )=25.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=579.037 E(kin)=77.762 temperature=5.421 | | Etotal =540.809 grad(E)=0.738 E(BOND)=84.593 E(ANGL)=96.826 | | E(DIHE)=16.365 E(IMPR)=18.122 E(VDW )=331.143 E(ELEC)=709.353 | | E(HARM)=0.000 E(CDIH)=4.935 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 | ------------------------------------------------------------------------------- NBONDS: found 617954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2960.590 E(kin)=7065.403 temperature=492.584 | | Etotal =-10025.993 grad(E)=35.905 E(BOND)=2791.559 E(ANGL)=2209.074 | | E(DIHE)=1449.190 E(IMPR)=213.989 E(VDW )=392.830 E(ELEC)=-17132.431 | | E(HARM)=0.000 E(CDIH)=21.597 E(NCS )=0.000 E(NOE )=28.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2938.452 E(kin)=7177.853 temperature=500.424 | | Etotal =-10116.305 grad(E)=35.864 E(BOND)=2721.577 E(ANGL)=2151.850 | | E(DIHE)=1462.308 E(IMPR)=197.925 E(VDW )=413.812 E(ELEC)=-17105.752 | | E(HARM)=0.000 E(CDIH)=16.015 E(NCS )=0.000 E(NOE )=25.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.886 E(kin)=50.319 temperature=3.508 | | Etotal =58.420 grad(E)=0.358 E(BOND)=50.443 E(ANGL)=44.900 | | E(DIHE)=12.701 E(IMPR)=11.445 E(VDW )=33.089 E(ELEC)=55.410 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=3.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3292.446 E(kin)=7143.821 temperature=498.051 | | Etotal =-10436.267 grad(E)=35.608 E(BOND)=2711.404 E(ANGL)=2148.718 | | E(DIHE)=1462.260 E(IMPR)=194.552 E(VDW )=569.397 E(ELEC)=-17565.264 | | E(HARM)=0.000 E(CDIH)=17.032 E(NCS )=0.000 E(NOE )=25.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=561.968 E(kin)=76.316 temperature=5.321 | | Etotal =524.351 grad(E)=0.715 E(BOND)=81.892 E(ANGL)=92.954 | | E(DIHE)=16.036 E(IMPR)=17.605 E(VDW )=318.574 E(ELEC)=690.385 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=5.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2710.264 E(kin)=7142.438 temperature=497.955 | | Etotal =-9852.702 grad(E)=36.172 E(BOND)=2879.760 E(ANGL)=2178.992 | | E(DIHE)=1451.397 E(IMPR)=186.072 E(VDW )=462.488 E(ELEC)=-17049.504 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=24.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2863.826 E(kin)=7143.677 temperature=498.041 | | Etotal =-10007.502 grad(E)=35.907 E(BOND)=2727.445 E(ANGL)=2172.176 | | E(DIHE)=1461.518 E(IMPR)=201.823 E(VDW )=426.672 E(ELEC)=-17039.406 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=26.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.084 E(kin)=59.518 temperature=4.149 | | Etotal =92.602 grad(E)=0.370 E(BOND)=52.502 E(ANGL)=39.407 | | E(DIHE)=6.221 E(IMPR)=11.614 E(VDW )=31.857 E(ELEC)=57.199 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3253.481 E(kin)=7143.808 temperature=498.050 | | Etotal =-10397.289 grad(E)=35.636 E(BOND)=2712.862 E(ANGL)=2150.851 | | E(DIHE)=1462.193 E(IMPR)=195.213 E(VDW )=556.422 E(ELEC)=-17517.459 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=25.719 | | 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 550 steps ----------------------- | E(kin)+E(total)=550.099 E(kin)=74.945 temperature=5.225 | | Etotal =515.676 grad(E)=0.696 E(BOND)=79.803 E(ANGL)=89.675 | | E(DIHE)=15.406 E(IMPR)=17.274 E(VDW )=306.657 E(ELEC)=675.613 | | E(HARM)=0.000 E(CDIH)=4.801 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 616110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2822.532 E(kin)=7186.359 temperature=501.017 | | Etotal =-10008.891 grad(E)=35.774 E(BOND)=2780.239 E(ANGL)=2123.684 | | E(DIHE)=1461.801 E(IMPR)=216.314 E(VDW )=445.101 E(ELEC)=-17089.696 | | E(HARM)=0.000 E(CDIH)=24.359 E(NCS )=0.000 E(NOE )=29.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2792.304 E(kin)=7185.709 temperature=500.972 | | Etotal =-9978.012 grad(E)=36.046 E(BOND)=2744.554 E(ANGL)=2168.053 | | E(DIHE)=1448.542 E(IMPR)=191.759 E(VDW )=473.993 E(ELEC)=-17048.497 | | E(HARM)=0.000 E(CDIH)=16.663 E(NCS )=0.000 E(NOE )=26.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.704 E(kin)=49.848 temperature=3.475 | | Etotal =60.127 grad(E)=0.380 E(BOND)=51.131 E(ANGL)=38.810 | | E(DIHE)=8.243 E(IMPR)=13.053 E(VDW )=15.719 E(ELEC)=41.087 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=4.297 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3215.050 E(kin)=7147.299 temperature=498.294 | | Etotal =-10362.349 grad(E)=35.670 E(BOND)=2715.503 E(ANGL)=2152.284 | | E(DIHE)=1461.055 E(IMPR)=194.925 E(VDW )=549.553 E(ELEC)=-17478.379 | | E(HARM)=0.000 E(CDIH)=16.890 E(NCS )=0.000 E(NOE )=25.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=542.038 E(kin)=74.094 temperature=5.166 | | Etotal =507.436 grad(E)=0.685 E(BOND)=78.309 E(ANGL)=86.716 | | E(DIHE)=15.410 E(IMPR)=16.989 E(VDW )=294.519 E(ELEC)=659.815 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=5.439 | | 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 615945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2835.927 E(kin)=7275.992 temperature=507.266 | | Etotal =-10111.919 grad(E)=35.429 E(BOND)=2698.830 E(ANGL)=2162.617 | | E(DIHE)=1439.238 E(IMPR)=206.306 E(VDW )=446.555 E(ELEC)=-17107.139 | | E(HARM)=0.000 E(CDIH)=16.715 E(NCS )=0.000 E(NOE )=24.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2821.056 E(kin)=7175.817 temperature=500.282 | | Etotal =-9996.873 grad(E)=35.945 E(BOND)=2729.974 E(ANGL)=2184.751 | | E(DIHE)=1456.576 E(IMPR)=198.907 E(VDW )=440.599 E(ELEC)=-17049.937 | | E(HARM)=0.000 E(CDIH)=14.948 E(NCS )=0.000 E(NOE )=27.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.229 E(kin)=47.566 temperature=3.316 | | Etotal =49.717 grad(E)=0.274 E(BOND)=51.828 E(ANGL)=33.036 | | E(DIHE)=12.832 E(IMPR)=11.118 E(VDW )=22.722 E(ELEC)=53.492 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=7.197 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3184.742 E(kin)=7149.493 temperature=498.447 | | Etotal =-10334.235 grad(E)=35.691 E(BOND)=2716.616 E(ANGL)=2154.782 | | E(DIHE)=1460.711 E(IMPR)=195.232 E(VDW )=541.172 E(ELEC)=-17445.422 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=25.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=531.277 E(kin)=72.797 temperature=5.075 | | Etotal =497.352 grad(E)=0.666 E(BOND)=76.695 E(ANGL)=84.261 | | E(DIHE)=15.274 E(IMPR)=16.645 E(VDW )=284.520 E(ELEC)=644.299 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=5.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2828.108 E(kin)=7189.667 temperature=501.248 | | Etotal =-10017.775 grad(E)=35.601 E(BOND)=2764.302 E(ANGL)=2129.954 | | E(DIHE)=1417.719 E(IMPR)=207.293 E(VDW )=548.870 E(ELEC)=-17123.179 | | E(HARM)=0.000 E(CDIH)=14.226 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)=-2863.323 E(kin)=7168.159 temperature=499.748 | | Etotal =-10031.482 grad(E)=35.869 E(BOND)=2734.059 E(ANGL)=2175.269 | | E(DIHE)=1430.093 E(IMPR)=214.826 E(VDW )=535.211 E(ELEC)=-17161.545 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=26.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.935 E(kin)=50.488 temperature=3.520 | | Etotal =61.195 grad(E)=0.312 E(BOND)=58.481 E(ANGL)=32.543 | | E(DIHE)=5.708 E(IMPR)=5.469 E(VDW )=54.696 E(ELEC)=62.011 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=5.662 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3161.784 E(kin)=7150.826 temperature=498.540 | | Etotal =-10312.610 grad(E)=35.704 E(BOND)=2717.862 E(ANGL)=2156.245 | | E(DIHE)=1458.524 E(IMPR)=196.631 E(VDW )=540.746 E(ELEC)=-17425.145 | | E(HARM)=0.000 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=25.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=518.689 E(kin)=71.596 temperature=4.992 | | Etotal =485.837 grad(E)=0.649 E(BOND)=75.673 E(ANGL)=81.831 | | E(DIHE)=16.767 E(IMPR)=16.878 E(VDW )=274.564 E(ELEC)=625.371 | | E(HARM)=0.000 E(CDIH)=4.772 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 | ------------------------------------------------------------------------------- NBONDS: found 615829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2966.957 E(kin)=7156.788 temperature=498.955 | | Etotal =-10123.745 grad(E)=35.654 E(BOND)=2720.536 E(ANGL)=2163.651 | | E(DIHE)=1438.143 E(IMPR)=213.293 E(VDW )=377.193 E(ELEC)=-17076.780 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=33.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2860.378 E(kin)=7189.390 temperature=501.228 | | Etotal =-10049.769 grad(E)=35.896 E(BOND)=2731.694 E(ANGL)=2171.322 | | E(DIHE)=1429.186 E(IMPR)=202.459 E(VDW )=455.412 E(ELEC)=-17081.636 | | E(HARM)=0.000 E(CDIH)=17.693 E(NCS )=0.000 E(NOE )=24.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.839 E(kin)=42.287 temperature=2.948 | | Etotal =77.859 grad(E)=0.292 E(BOND)=47.047 E(ANGL)=47.252 | | E(DIHE)=9.422 E(IMPR)=7.452 E(VDW )=49.422 E(ELEC)=37.514 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=5.629 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3141.690 E(kin)=7153.397 temperature=498.719 | | Etotal =-10295.087 grad(E)=35.716 E(BOND)=2718.784 E(ANGL)=2157.250 | | E(DIHE)=1456.568 E(IMPR)=197.020 E(VDW )=535.057 E(ELEC)=-17402.244 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=25.847 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=506.938 E(kin)=70.683 temperature=4.928 | | Etotal =474.346 grad(E)=0.633 E(BOND)=74.190 E(ANGL)=80.081 | | E(DIHE)=17.941 E(IMPR)=16.484 E(VDW )=266.413 E(ELEC)=610.289 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=5.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2829.393 E(kin)=7137.448 temperature=497.607 | | Etotal =-9966.841 grad(E)=36.313 E(BOND)=2786.085 E(ANGL)=2232.254 | | E(DIHE)=1442.092 E(IMPR)=214.678 E(VDW )=442.625 E(ELEC)=-17132.568 | | E(HARM)=0.000 E(CDIH)=21.226 E(NCS )=0.000 E(NOE )=26.767 | | 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)=-2849.157 E(kin)=7155.390 temperature=498.858 | | Etotal =-10004.547 grad(E)=35.919 E(BOND)=2739.885 E(ANGL)=2169.725 | | E(DIHE)=1450.459 E(IMPR)=210.209 E(VDW )=496.304 E(ELEC)=-17116.139 | | E(HARM)=0.000 E(CDIH)=17.002 E(NCS )=0.000 E(NOE )=28.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.967 E(kin)=55.267 temperature=3.853 | | Etotal =58.565 grad(E)=0.293 E(BOND)=57.092 E(ANGL)=46.917 | | E(DIHE)=9.713 E(IMPR)=9.609 E(VDW )=54.394 E(ELEC)=70.750 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=2.647 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3123.407 E(kin)=7153.522 temperature=498.728 | | Etotal =-10276.929 grad(E)=35.729 E(BOND)=2720.103 E(ANGL)=2158.030 | | E(DIHE)=1456.186 E(IMPR)=197.844 E(VDW )=532.635 E(ELEC)=-17384.363 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=25.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=496.079 E(kin)=69.821 temperature=4.868 | | Etotal =464.868 grad(E)=0.620 E(BOND)=73.416 E(ANGL)=78.478 | | E(DIHE)=17.602 E(IMPR)=16.453 E(VDW )=258.482 E(ELEC)=595.217 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2865.901 E(kin)=7207.548 temperature=502.494 | | Etotal =-10073.450 grad(E)=36.249 E(BOND)=2758.447 E(ANGL)=2252.946 | | E(DIHE)=1447.149 E(IMPR)=213.791 E(VDW )=397.980 E(ELEC)=-17182.935 | | E(HARM)=0.000 E(CDIH)=18.724 E(NCS )=0.000 E(NOE )=20.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2907.202 E(kin)=7178.169 temperature=500.446 | | Etotal =-10085.370 grad(E)=35.918 E(BOND)=2725.597 E(ANGL)=2211.379 | | E(DIHE)=1442.743 E(IMPR)=215.761 E(VDW )=445.395 E(ELEC)=-17171.953 | | E(HARM)=0.000 E(CDIH)=19.395 E(NCS )=0.000 E(NOE )=26.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.225 E(kin)=43.523 temperature=3.034 | | Etotal =50.046 grad(E)=0.208 E(BOND)=32.730 E(ANGL)=43.905 | | E(DIHE)=9.465 E(IMPR)=6.944 E(VDW )=14.031 E(ELEC)=47.989 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=4.263 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3110.689 E(kin)=7154.972 temperature=498.829 | | Etotal =-10265.660 grad(E)=35.740 E(BOND)=2720.426 E(ANGL)=2161.168 | | E(DIHE)=1455.395 E(IMPR)=198.898 E(VDW )=527.503 E(ELEC)=-17371.868 | | E(HARM)=0.000 E(CDIH)=16.815 E(NCS )=0.000 E(NOE )=26.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=484.052 E(kin)=68.798 temperature=4.796 | | Etotal =453.397 grad(E)=0.605 E(BOND)=71.677 E(ANGL)=77.894 | | E(DIHE)=17.518 E(IMPR)=16.594 E(VDW )=251.626 E(ELEC)=579.721 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=5.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2770.851 E(kin)=7249.916 temperature=505.448 | | Etotal =-10020.767 grad(E)=35.921 E(BOND)=2689.351 E(ANGL)=2141.405 | | E(DIHE)=1438.578 E(IMPR)=205.624 E(VDW )=377.441 E(ELEC)=-16908.482 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=19.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2861.643 E(kin)=7160.947 temperature=499.245 | | Etotal =-10022.590 grad(E)=35.993 E(BOND)=2730.975 E(ANGL)=2186.358 | | E(DIHE)=1448.774 E(IMPR)=216.397 E(VDW )=410.809 E(ELEC)=-17061.437 | | E(HARM)=0.000 E(CDIH)=18.912 E(NCS )=0.000 E(NOE )=26.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.396 E(kin)=51.302 temperature=3.577 | | Etotal =75.672 grad(E)=0.156 E(BOND)=52.903 E(ANGL)=39.107 | | E(DIHE)=8.529 E(IMPR)=4.213 E(VDW )=18.907 E(ELEC)=77.135 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=5.966 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3096.853 E(kin)=7155.304 temperature=498.852 | | Etotal =-10252.157 grad(E)=35.754 E(BOND)=2721.012 E(ANGL)=2162.568 | | E(DIHE)=1455.027 E(IMPR)=199.870 E(VDW )=521.020 E(ELEC)=-17354.622 | | E(HARM)=0.000 E(CDIH)=16.932 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 900 steps ----------------------- | E(kin)+E(total)=474.040 E(kin)=67.958 temperature=4.738 | | Etotal =444.485 grad(E)=0.592 E(BOND)=70.806 E(ANGL)=76.476 | | E(DIHE)=17.210 E(IMPR)=16.647 E(VDW )=246.033 E(ELEC)=568.148 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2771.352 E(kin)=7143.077 temperature=497.999 | | Etotal =-9914.429 grad(E)=36.250 E(BOND)=2703.293 E(ANGL)=2237.131 | | E(DIHE)=1448.392 E(IMPR)=208.656 E(VDW )=364.841 E(ELEC)=-16912.006 | | E(HARM)=0.000 E(CDIH)=17.061 E(NCS )=0.000 E(NOE )=18.202 | | 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)=-2781.287 E(kin)=7169.886 temperature=499.868 | | Etotal =-9951.173 grad(E)=36.038 E(BOND)=2731.063 E(ANGL)=2193.350 | | E(DIHE)=1435.120 E(IMPR)=207.602 E(VDW )=364.344 E(ELEC)=-16926.717 | | E(HARM)=0.000 E(CDIH)=17.391 E(NCS )=0.000 E(NOE )=26.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.786 E(kin)=50.176 temperature=3.498 | | Etotal =56.766 grad(E)=0.201 E(BOND)=53.236 E(ANGL)=39.860 | | E(DIHE)=6.742 E(IMPR)=10.161 E(VDW )=9.294 E(ELEC)=29.198 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3080.244 E(kin)=7156.071 temperature=498.905 | | Etotal =-10236.315 grad(E)=35.769 E(BOND)=2721.541 E(ANGL)=2164.188 | | E(DIHE)=1453.980 E(IMPR)=200.277 E(VDW )=512.774 E(ELEC)=-17332.101 | | E(HARM)=0.000 E(CDIH)=16.956 E(NCS )=0.000 E(NOE )=26.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=466.815 E(kin)=67.219 temperature=4.686 | | Etotal =438.013 grad(E)=0.581 E(BOND)=70.027 E(ANGL)=75.311 | | E(DIHE)=17.399 E(IMPR)=16.461 E(VDW )=242.023 E(ELEC)=561.229 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=5.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2754.377 E(kin)=7073.707 temperature=493.163 | | Etotal =-9828.083 grad(E)=36.389 E(BOND)=2696.779 E(ANGL)=2296.016 | | E(DIHE)=1469.346 E(IMPR)=193.123 E(VDW )=386.847 E(ELEC)=-16904.556 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=28.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2775.676 E(kin)=7167.990 temperature=499.736 | | Etotal =-9943.666 grad(E)=36.013 E(BOND)=2715.433 E(ANGL)=2203.212 | | E(DIHE)=1455.239 E(IMPR)=199.039 E(VDW )=385.129 E(ELEC)=-16941.307 | | E(HARM)=0.000 E(CDIH)=17.286 E(NCS )=0.000 E(NOE )=22.303 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.060 E(kin)=50.609 temperature=3.528 | | Etotal =59.918 grad(E)=0.210 E(BOND)=47.633 E(ANGL)=44.157 | | E(DIHE)=10.604 E(IMPR)=4.358 E(VDW )=30.973 E(ELEC)=37.424 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=3.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3065.016 E(kin)=7156.667 temperature=498.947 | | Etotal =-10221.683 grad(E)=35.781 E(BOND)=2721.236 E(ANGL)=2166.139 | | E(DIHE)=1454.043 E(IMPR)=200.215 E(VDW )=506.392 E(ELEC)=-17312.561 | | E(HARM)=0.000 E(CDIH)=16.972 E(NCS )=0.000 E(NOE )=25.881 | | 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 1000 steps ----------------------- | E(kin)+E(total)=459.890 E(kin)=66.538 temperature=4.639 | | Etotal =431.868 grad(E)=0.571 E(BOND)=69.093 E(ANGL)=74.551 | | E(DIHE)=17.126 E(IMPR)=16.076 E(VDW )=237.630 E(ELEC)=553.672 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2786.410 E(kin)=7110.306 temperature=495.715 | | Etotal =-9896.716 grad(E)=36.158 E(BOND)=2666.006 E(ANGL)=2225.805 | | E(DIHE)=1458.002 E(IMPR)=208.977 E(VDW )=391.209 E(ELEC)=-16885.453 | | E(HARM)=0.000 E(CDIH)=15.724 E(NCS )=0.000 E(NOE )=23.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2782.772 E(kin)=7175.992 temperature=500.294 | | Etotal =-9958.764 grad(E)=36.012 E(BOND)=2728.343 E(ANGL)=2171.303 | | E(DIHE)=1453.460 E(IMPR)=207.705 E(VDW )=413.525 E(ELEC)=-16978.135 | | E(HARM)=0.000 E(CDIH)=17.855 E(NCS )=0.000 E(NOE )=27.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.765 E(kin)=43.625 temperature=3.041 | | Etotal =43.875 grad(E)=0.206 E(BOND)=41.864 E(ANGL)=36.034 | | E(DIHE)=8.168 E(IMPR)=6.910 E(VDW )=26.003 E(ELEC)=44.785 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3051.576 E(kin)=7157.587 temperature=499.011 | | Etotal =-10209.163 grad(E)=35.792 E(BOND)=2721.574 E(ANGL)=2166.385 | | E(DIHE)=1454.015 E(IMPR)=200.572 E(VDW )=501.970 E(ELEC)=-17296.636 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=25.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=452.841 E(kin)=65.757 temperature=4.584 | | Etotal =425.271 grad(E)=0.561 E(BOND)=68.061 E(ANGL)=73.187 | | E(DIHE)=16.808 E(IMPR)=15.841 E(VDW )=232.814 E(ELEC)=545.090 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=5.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2773.730 E(kin)=7185.738 temperature=500.974 | | Etotal =-9959.468 grad(E)=36.129 E(BOND)=2665.154 E(ANGL)=2196.890 | | E(DIHE)=1449.281 E(IMPR)=200.818 E(VDW )=375.337 E(ELEC)=-16888.253 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=32.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2763.693 E(kin)=7172.576 temperature=500.056 | | Etotal =-9936.269 grad(E)=35.983 E(BOND)=2713.941 E(ANGL)=2171.817 | | E(DIHE)=1451.250 E(IMPR)=200.040 E(VDW )=380.764 E(ELEC)=-16898.992 | | E(HARM)=0.000 E(CDIH)=17.071 E(NCS )=0.000 E(NOE )=27.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.591 E(kin)=50.403 temperature=3.514 | | Etotal =60.905 grad(E)=0.163 E(BOND)=45.554 E(ANGL)=37.908 | | E(DIHE)=4.471 E(IMPR)=5.955 E(VDW )=35.851 E(ELEC)=30.814 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=3.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3038.490 E(kin)=7158.269 temperature=499.059 | | Etotal =-10196.759 grad(E)=35.801 E(BOND)=2721.227 E(ANGL)=2166.632 | | E(DIHE)=1453.889 E(IMPR)=200.548 E(VDW )=496.460 E(ELEC)=-17278.561 | | E(HARM)=0.000 E(CDIH)=17.017 E(NCS )=0.000 E(NOE )=26.029 | | 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 1100 steps ----------------------- | E(kin)+E(total)=446.567 E(kin)=65.213 temperature=4.546 | | Etotal =419.564 grad(E)=0.551 E(BOND)=67.220 E(ANGL)=71.968 | | E(DIHE)=16.460 E(IMPR)=15.529 E(VDW )=228.986 E(ELEC)=539.000 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=5.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2892.384 E(kin)=7213.325 temperature=502.897 | | Etotal =-10105.709 grad(E)=35.798 E(BOND)=2620.462 E(ANGL)=2168.038 | | E(DIHE)=1437.919 E(IMPR)=208.398 E(VDW )=486.455 E(ELEC)=-17061.616 | | E(HARM)=0.000 E(CDIH)=14.658 E(NCS )=0.000 E(NOE )=19.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2877.501 E(kin)=7186.935 temperature=501.057 | | Etotal =-10064.436 grad(E)=35.789 E(BOND)=2699.552 E(ANGL)=2163.067 | | E(DIHE)=1441.305 E(IMPR)=214.430 E(VDW )=421.169 E(ELEC)=-17042.921 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=25.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.826 E(kin)=47.249 temperature=3.294 | | Etotal =54.723 grad(E)=0.216 E(BOND)=50.308 E(ANGL)=36.698 | | E(DIHE)=7.733 E(IMPR)=9.672 E(VDW )=49.097 E(ELEC)=73.810 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=6.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3031.491 E(kin)=7159.515 temperature=499.145 | | Etotal =-10191.006 grad(E)=35.801 E(BOND)=2720.285 E(ANGL)=2166.477 | | E(DIHE)=1453.342 E(IMPR)=201.151 E(VDW )=493.187 E(ELEC)=-17268.316 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=26.019 | | 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 1150 steps ----------------------- | E(kin)+E(total)=438.097 E(kin)=64.800 temperature=4.518 | | Etotal =411.387 grad(E)=0.541 E(BOND)=66.721 E(ANGL)=70.805 | | E(DIHE)=16.381 E(IMPR)=15.581 E(VDW )=224.712 E(ELEC)=529.562 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=5.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3016.512 E(kin)=7216.188 temperature=503.097 | | Etotal =-10232.699 grad(E)=35.235 E(BOND)=2624.053 E(ANGL)=2053.928 | | E(DIHE)=1451.718 E(IMPR)=202.714 E(VDW )=540.736 E(ELEC)=-17145.186 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=20.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2956.073 E(kin)=7185.946 temperature=500.988 | | Etotal =-10142.019 grad(E)=35.720 E(BOND)=2684.431 E(ANGL)=2161.459 | | E(DIHE)=1436.907 E(IMPR)=216.532 E(VDW )=437.732 E(ELEC)=-17118.716 | | E(HARM)=0.000 E(CDIH)=16.008 E(NCS )=0.000 E(NOE )=23.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.774 E(kin)=48.475 temperature=3.380 | | Etotal =74.362 grad(E)=0.296 E(BOND)=38.219 E(ANGL)=55.928 | | E(DIHE)=6.749 E(IMPR)=8.910 E(VDW )=42.035 E(ELEC)=23.567 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=1.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3028.348 E(kin)=7160.616 temperature=499.222 | | Etotal =-10188.964 grad(E)=35.797 E(BOND)=2718.791 E(ANGL)=2166.268 | | E(DIHE)=1452.657 E(IMPR)=201.792 E(VDW )=490.876 E(ELEC)=-17262.082 | | E(HARM)=0.000 E(CDIH)=16.815 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 1200 steps ----------------------- | E(kin)+E(total)=429.305 E(kin)=64.420 temperature=4.491 | | Etotal =403.130 grad(E)=0.533 E(BOND)=66.169 E(ANGL)=70.255 | | E(DIHE)=16.427 E(IMPR)=15.665 E(VDW )=220.426 E(ELEC)=519.296 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=5.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3006.590 E(kin)=7161.751 temperature=499.301 | | Etotal =-10168.341 grad(E)=35.676 E(BOND)=2645.955 E(ANGL)=2183.084 | | E(DIHE)=1463.240 E(IMPR)=189.015 E(VDW )=467.873 E(ELEC)=-17154.742 | | E(HARM)=0.000 E(CDIH)=16.852 E(NCS )=0.000 E(NOE )=20.383 | | 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)=-2943.027 E(kin)=7170.202 temperature=499.891 | | Etotal =-10113.229 grad(E)=35.743 E(BOND)=2696.742 E(ANGL)=2144.355 | | E(DIHE)=1454.052 E(IMPR)=199.098 E(VDW )=509.631 E(ELEC)=-17160.900 | | E(HARM)=0.000 E(CDIH)=19.423 E(NCS )=0.000 E(NOE )=24.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.514 E(kin)=49.846 temperature=3.475 | | Etotal =61.342 grad(E)=0.217 E(BOND)=37.261 E(ANGL)=36.974 | | E(DIHE)=6.998 E(IMPR)=5.214 E(VDW )=53.652 E(ELEC)=18.790 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3024.935 E(kin)=7161.000 temperature=499.249 | | Etotal =-10185.935 grad(E)=35.795 E(BOND)=2717.909 E(ANGL)=2165.391 | | E(DIHE)=1452.713 E(IMPR)=201.684 E(VDW )=491.626 E(ELEC)=-17258.035 | | E(HARM)=0.000 E(CDIH)=16.919 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=421.062 E(kin)=63.928 temperature=4.457 | | Etotal =395.454 grad(E)=0.524 E(BOND)=65.402 E(ANGL)=69.365 | | E(DIHE)=16.158 E(IMPR)=15.393 E(VDW )=216.270 E(ELEC)=509.204 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2918.900 E(kin)=7093.644 temperature=494.553 | | Etotal =-10012.545 grad(E)=35.898 E(BOND)=2649.723 E(ANGL)=2190.380 | | E(DIHE)=1457.162 E(IMPR)=205.712 E(VDW )=472.432 E(ELEC)=-17041.033 | | E(HARM)=0.000 E(CDIH)=21.047 E(NCS )=0.000 E(NOE )=32.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2983.621 E(kin)=7159.764 temperature=499.163 | | Etotal =-10143.385 grad(E)=35.639 E(BOND)=2675.770 E(ANGL)=2127.488 | | E(DIHE)=1455.062 E(IMPR)=192.478 E(VDW )=510.902 E(ELEC)=-17147.372 | | E(HARM)=0.000 E(CDIH)=18.172 E(NCS )=0.000 E(NOE )=24.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.291 E(kin)=36.540 temperature=2.547 | | Etotal =47.764 grad(E)=0.172 E(BOND)=36.956 E(ANGL)=31.859 | | E(DIHE)=9.396 E(IMPR)=5.764 E(VDW )=31.525 E(ELEC)=56.143 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=3.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3023.346 E(kin)=7160.952 temperature=499.246 | | Etotal =-10184.299 grad(E)=35.789 E(BOND)=2716.288 E(ANGL)=2163.933 | | E(DIHE)=1452.803 E(IMPR)=201.330 E(VDW )=492.368 E(ELEC)=-17253.779 | | E(HARM)=0.000 E(CDIH)=16.967 E(NCS )=0.000 E(NOE )=25.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=412.985 E(kin)=63.095 temperature=4.399 | | Etotal =387.974 grad(E)=0.516 E(BOND)=65.047 E(ANGL)=68.692 | | E(DIHE)=15.957 E(IMPR)=15.240 E(VDW )=212.193 E(ELEC)=499.890 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=5.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2937.187 E(kin)=7161.714 temperature=499.299 | | Etotal =-10098.901 grad(E)=35.724 E(BOND)=2629.457 E(ANGL)=2154.362 | | E(DIHE)=1457.586 E(IMPR)=196.487 E(VDW )=417.858 E(ELEC)=-16995.387 | | E(HARM)=0.000 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=28.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2926.675 E(kin)=7176.061 temperature=500.299 | | Etotal =-10102.737 grad(E)=35.657 E(BOND)=2685.400 E(ANGL)=2134.111 | | E(DIHE)=1455.194 E(IMPR)=198.964 E(VDW )=444.403 E(ELEC)=-17068.104 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=31.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.667 E(kin)=43.610 temperature=3.040 | | Etotal =46.128 grad(E)=0.347 E(BOND)=30.389 E(ANGL)=31.047 | | E(DIHE)=6.070 E(IMPR)=12.461 E(VDW )=26.314 E(ELEC)=37.615 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3019.766 E(kin)=7161.512 temperature=499.285 | | Etotal =-10181.278 grad(E)=35.784 E(BOND)=2715.144 E(ANGL)=2162.829 | | E(DIHE)=1452.892 E(IMPR)=201.243 E(VDW )=490.591 E(ELEC)=-17246.902 | | E(HARM)=0.000 E(CDIH)=16.940 E(NCS )=0.000 E(NOE )=25.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=405.689 E(kin)=62.547 temperature=4.361 | | Etotal =381.136 grad(E)=0.511 E(BOND)=64.363 E(ANGL)=67.906 | | E(DIHE)=15.709 E(IMPR)=15.152 E(VDW )=208.485 E(ELEC)=491.850 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2866.557 E(kin)=7155.199 temperature=498.845 | | Etotal =-10021.756 grad(E)=35.634 E(BOND)=2771.520 E(ANGL)=2114.265 | | E(DIHE)=1443.083 E(IMPR)=199.499 E(VDW )=406.883 E(ELEC)=-17005.456 | | E(HARM)=0.000 E(CDIH)=20.138 E(NCS )=0.000 E(NOE )=28.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2935.068 E(kin)=7162.553 temperature=499.357 | | Etotal =-10097.621 grad(E)=35.616 E(BOND)=2663.489 E(ANGL)=2131.549 | | E(DIHE)=1446.079 E(IMPR)=201.444 E(VDW )=364.248 E(ELEC)=-16948.400 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=28.452 | | 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)=37.830 E(kin)=47.977 temperature=3.345 | | Etotal =63.915 grad(E)=0.305 E(BOND)=37.238 E(ANGL)=45.707 | | E(DIHE)=7.165 E(IMPR)=6.507 E(VDW )=26.035 E(ELEC)=39.796 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=6.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3016.741 E(kin)=7161.549 temperature=499.287 | | Etotal =-10178.290 grad(E)=35.778 E(BOND)=2713.299 E(ANGL)=2161.712 | | E(DIHE)=1452.649 E(IMPR)=201.250 E(VDW )=486.079 E(ELEC)=-17236.241 | | E(HARM)=0.000 E(CDIH)=16.889 E(NCS )=0.000 E(NOE )=26.074 | | 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 1400 steps ----------------------- | E(kin)+E(total)=398.752 E(kin)=62.086 temperature=4.329 | | Etotal =374.785 grad(E)=0.506 E(BOND)=64.313 E(ANGL)=67.490 | | E(DIHE)=15.537 E(IMPR)=14.930 E(VDW )=206.125 E(ELEC)=486.212 | | E(HARM)=0.000 E(CDIH)=5.086 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 633056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2883.918 E(kin)=7153.061 temperature=498.695 | | Etotal =-10036.979 grad(E)=35.694 E(BOND)=2726.514 E(ANGL)=2121.118 | | E(DIHE)=1441.964 E(IMPR)=189.907 E(VDW )=449.219 E(ELEC)=-17016.421 | | E(HARM)=0.000 E(CDIH)=27.562 E(NCS )=0.000 E(NOE )=23.159 | | 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)=-2892.319 E(kin)=7173.628 temperature=500.129 | | Etotal =-10065.947 grad(E)=35.650 E(BOND)=2679.072 E(ANGL)=2159.316 | | E(DIHE)=1447.122 E(IMPR)=192.856 E(VDW )=442.674 E(ELEC)=-17026.382 | | E(HARM)=0.000 E(CDIH)=16.059 E(NCS )=0.000 E(NOE )=23.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.398 E(kin)=44.661 temperature=3.114 | | Etotal =46.398 grad(E)=0.249 E(BOND)=31.545 E(ANGL)=26.232 | | E(DIHE)=4.825 E(IMPR)=5.729 E(VDW )=22.863 E(ELEC)=32.105 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=3.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3012.451 E(kin)=7161.966 temperature=499.316 | | Etotal =-10174.416 grad(E)=35.774 E(BOND)=2712.119 E(ANGL)=2161.629 | | E(DIHE)=1452.458 E(IMPR)=200.960 E(VDW )=484.582 E(ELEC)=-17229.005 | | E(HARM)=0.000 E(CDIH)=16.860 E(NCS )=0.000 E(NOE )=25.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=392.496 E(kin)=61.607 temperature=4.295 | | Etotal =368.937 grad(E)=0.500 E(BOND)=63.772 E(ANGL)=66.496 | | E(DIHE)=15.326 E(IMPR)=14.788 E(VDW )=202.739 E(ELEC)=479.325 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=5.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2761.098 E(kin)=7208.769 temperature=502.579 | | Etotal =-9969.867 grad(E)=35.380 E(BOND)=2691.223 E(ANGL)=2137.771 | | E(DIHE)=1426.748 E(IMPR)=192.253 E(VDW )=351.056 E(ELEC)=-16813.121 | | E(HARM)=0.000 E(CDIH)=19.077 E(NCS )=0.000 E(NOE )=25.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.867 E(kin)=7157.862 temperature=499.030 | | Etotal =-9980.730 grad(E)=35.662 E(BOND)=2674.660 E(ANGL)=2190.076 | | E(DIHE)=1440.884 E(IMPR)=198.114 E(VDW )=388.245 E(ELEC)=-16914.790 | | E(HARM)=0.000 E(CDIH)=17.774 E(NCS )=0.000 E(NOE )=24.306 | | 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)=34.066 E(kin)=40.851 temperature=2.848 | | Etotal =52.550 grad(E)=0.265 E(BOND)=34.010 E(ANGL)=46.720 | | E(DIHE)=6.243 E(IMPR)=7.220 E(VDW )=47.027 E(ELEC)=102.027 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3006.131 E(kin)=7161.829 temperature=499.307 | | Etotal =-10167.960 grad(E)=35.770 E(BOND)=2710.871 E(ANGL)=2162.577 | | E(DIHE)=1452.072 E(IMPR)=200.866 E(VDW )=481.371 E(ELEC)=-17218.531 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=25.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=387.447 E(kin)=61.033 temperature=4.255 | | Etotal =364.525 grad(E)=0.494 E(BOND)=63.364 E(ANGL)=66.130 | | E(DIHE)=15.253 E(IMPR)=14.608 E(VDW )=200.265 E(ELEC)=474.997 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=5.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2819.195 E(kin)=7224.802 temperature=503.697 | | Etotal =-10043.997 grad(E)=34.952 E(BOND)=2682.460 E(ANGL)=2026.151 | | E(DIHE)=1467.726 E(IMPR)=184.963 E(VDW )=373.050 E(ELEC)=-16832.862 | | E(HARM)=0.000 E(CDIH)=19.793 E(NCS )=0.000 E(NOE )=34.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2819.405 E(kin)=7178.899 temperature=500.497 | | Etotal =-9998.304 grad(E)=35.652 E(BOND)=2661.047 E(ANGL)=2122.374 | | E(DIHE)=1442.272 E(IMPR)=195.845 E(VDW )=368.265 E(ELEC)=-16833.392 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=29.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.964 E(kin)=51.182 temperature=3.568 | | Etotal =52.839 grad(E)=0.371 E(BOND)=28.824 E(ANGL)=51.061 | | E(DIHE)=8.172 E(IMPR)=8.366 E(VDW )=21.372 E(ELEC)=23.368 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3000.108 E(kin)=7162.379 temperature=499.345 | | Etotal =-10162.487 grad(E)=35.766 E(BOND)=2709.263 E(ANGL)=2161.280 | | E(DIHE)=1451.756 E(IMPR)=200.704 E(VDW )=477.722 E(ELEC)=-17206.107 | | E(HARM)=0.000 E(CDIH)=16.859 E(NCS )=0.000 E(NOE )=26.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=382.605 E(kin)=60.815 temperature=4.240 | | Etotal =359.973 grad(E)=0.491 E(BOND)=63.165 E(ANGL)=66.081 | | E(DIHE)=15.176 E(IMPR)=14.476 E(VDW )=198.056 E(ELEC)=472.220 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=5.193 | | 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 629339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2770.686 E(kin)=7168.552 temperature=499.775 | | Etotal =-9939.238 grad(E)=35.470 E(BOND)=2704.420 E(ANGL)=2082.819 | | E(DIHE)=1425.632 E(IMPR)=196.175 E(VDW )=306.348 E(ELEC)=-16683.345 | | E(HARM)=0.000 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=20.546 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2808.868 E(kin)=7165.089 temperature=499.534 | | Etotal =-9973.957 grad(E)=35.676 E(BOND)=2667.739 E(ANGL)=2110.420 | | E(DIHE)=1449.817 E(IMPR)=194.839 E(VDW )=387.285 E(ELEC)=-16824.298 | | E(HARM)=0.000 E(CDIH)=15.043 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.487 E(kin)=65.519 temperature=4.568 | | Etotal =74.727 grad(E)=0.592 E(BOND)=43.111 E(ANGL)=59.960 | | E(DIHE)=11.412 E(IMPR)=6.874 E(VDW )=37.302 E(ELEC)=52.601 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=6.433 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2994.131 E(kin)=7162.464 temperature=499.351 | | Etotal =-10156.596 grad(E)=35.763 E(BOND)=2707.966 E(ANGL)=2159.691 | | E(DIHE)=1451.695 E(IMPR)=200.520 E(VDW )=474.896 E(ELEC)=-17194.176 | | E(HARM)=0.000 E(CDIH)=16.802 E(NCS )=0.000 E(NOE )=26.009 | | 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 1600 steps ----------------------- | E(kin)+E(total)=378.075 E(kin)=60.970 temperature=4.251 | | Etotal =356.064 grad(E)=0.495 E(BOND)=63.051 E(ANGL)=66.489 | | E(DIHE)=15.077 E(IMPR)=14.337 E(VDW )=195.682 E(ELEC)=469.599 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=5.239 | | 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 628138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2758.592 E(kin)=7064.514 temperature=492.522 | | Etotal =-9823.106 grad(E)=35.902 E(BOND)=2717.702 E(ANGL)=2201.208 | | E(DIHE)=1464.901 E(IMPR)=190.146 E(VDW )=316.174 E(ELEC)=-16757.891 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=35.778 | | 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)=-2786.782 E(kin)=7168.778 temperature=499.791 | | Etotal =-9955.561 grad(E)=35.720 E(BOND)=2664.530 E(ANGL)=2153.038 | | E(DIHE)=1436.740 E(IMPR)=194.802 E(VDW )=320.345 E(ELEC)=-16761.122 | | E(HARM)=0.000 E(CDIH)=13.258 E(NCS )=0.000 E(NOE )=22.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.086 E(kin)=57.776 temperature=4.028 | | Etotal =61.172 grad(E)=0.401 E(BOND)=33.167 E(ANGL)=48.862 | | E(DIHE)=13.684 E(IMPR)=3.759 E(VDW )=25.727 E(ELEC)=36.395 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=6.918 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2987.848 E(kin)=7162.655 temperature=499.364 | | Etotal =-10150.504 grad(E)=35.762 E(BOND)=2706.649 E(ANGL)=2159.490 | | E(DIHE)=1451.242 E(IMPR)=200.347 E(VDW )=470.213 E(ELEC)=-17181.053 | | E(HARM)=0.000 E(CDIH)=16.695 E(NCS )=0.000 E(NOE )=25.914 | | 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 1650 steps ----------------------- | E(kin)+E(total)=374.010 E(kin)=60.885 temperature=4.245 | | Etotal =352.478 grad(E)=0.493 E(BOND)=62.799 E(ANGL)=66.034 | | E(DIHE)=15.253 E(IMPR)=14.167 E(VDW )=194.559 E(ELEC)=468.392 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2758.301 E(kin)=7057.388 temperature=492.025 | | Etotal =-9815.689 grad(E)=36.090 E(BOND)=2722.474 E(ANGL)=2147.140 | | E(DIHE)=1460.499 E(IMPR)=198.489 E(VDW )=318.939 E(ELEC)=-16697.194 | | E(HARM)=0.000 E(CDIH)=11.786 E(NCS )=0.000 E(NOE )=22.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2741.886 E(kin)=7173.000 temperature=500.086 | | Etotal =-9914.886 grad(E)=35.756 E(BOND)=2676.627 E(ANGL)=2132.974 | | E(DIHE)=1455.777 E(IMPR)=200.094 E(VDW )=349.688 E(ELEC)=-16764.631 | | E(HARM)=0.000 E(CDIH)=11.983 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.740 E(kin)=60.216 temperature=4.198 | | Etotal =72.588 grad(E)=0.429 E(BOND)=32.467 E(ANGL)=43.206 | | E(DIHE)=6.722 E(IMPR)=6.791 E(VDW )=24.038 E(ELEC)=44.629 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=4.643 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2980.614 E(kin)=7162.960 temperature=499.386 | | Etotal =-10143.574 grad(E)=35.762 E(BOND)=2705.766 E(ANGL)=2158.710 | | E(DIHE)=1451.376 E(IMPR)=200.340 E(VDW )=466.668 E(ELEC)=-17168.805 | | E(HARM)=0.000 E(CDIH)=16.556 E(NCS )=0.000 E(NOE )=25.816 | | 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 1700 steps ----------------------- | E(kin)+E(total)=370.881 E(kin)=60.890 temperature=4.245 | | Etotal =349.752 grad(E)=0.491 E(BOND)=62.325 E(ANGL)=65.630 | | E(DIHE)=15.091 E(IMPR)=14.005 E(VDW )=192.799 E(ELEC)=466.849 | | E(HARM)=0.000 E(CDIH)=5.089 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 626805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2630.778 E(kin)=7229.859 temperature=504.050 | | Etotal =-9860.637 grad(E)=35.951 E(BOND)=2677.306 E(ANGL)=2139.465 | | E(DIHE)=1461.086 E(IMPR)=210.245 E(VDW )=351.448 E(ELEC)=-16721.419 | | E(HARM)=0.000 E(CDIH)=9.296 E(NCS )=0.000 E(NOE )=11.937 | | 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)=-2704.939 E(kin)=7160.639 temperature=499.224 | | Etotal =-9865.577 grad(E)=35.746 E(BOND)=2674.901 E(ANGL)=2134.634 | | E(DIHE)=1453.854 E(IMPR)=203.248 E(VDW )=306.893 E(ELEC)=-16675.578 | | E(HARM)=0.000 E(CDIH)=15.260 E(NCS )=0.000 E(NOE )=21.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.712 E(kin)=53.562 temperature=3.734 | | Etotal =61.894 grad(E)=0.398 E(BOND)=46.850 E(ANGL)=44.034 | | E(DIHE)=4.475 E(IMPR)=6.650 E(VDW )=36.850 E(ELEC)=41.160 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=5.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2972.738 E(kin)=7162.893 temperature=499.381 | | Etotal =-10135.631 grad(E)=35.761 E(BOND)=2704.885 E(ANGL)=2158.022 | | E(DIHE)=1451.446 E(IMPR)=200.423 E(VDW )=462.103 E(ELEC)=-17154.713 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=25.685 | | 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 1750 steps ----------------------- | E(kin)+E(total)=368.450 E(kin)=60.694 temperature=4.231 | | Etotal =347.974 grad(E)=0.488 E(BOND)=62.150 E(ANGL)=65.236 | | E(DIHE)=14.899 E(IMPR)=13.858 E(VDW )=191.981 E(ELEC)=467.462 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2729.833 E(kin)=7118.763 temperature=496.304 | | Etotal =-9848.596 grad(E)=36.314 E(BOND)=2749.694 E(ANGL)=2119.622 | | E(DIHE)=1452.202 E(IMPR)=203.995 E(VDW )=443.414 E(ELEC)=-16868.531 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=32.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2696.379 E(kin)=7182.926 temperature=500.778 | | Etotal =-9879.305 grad(E)=35.759 E(BOND)=2670.662 E(ANGL)=2145.730 | | E(DIHE)=1452.130 E(IMPR)=209.951 E(VDW )=381.215 E(ELEC)=-16782.943 | | E(HARM)=0.000 E(CDIH)=16.179 E(NCS )=0.000 E(NOE )=27.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.941 E(kin)=47.078 temperature=3.282 | | Etotal =54.405 grad(E)=0.332 E(BOND)=37.275 E(ANGL)=46.023 | | E(DIHE)=9.745 E(IMPR)=4.474 E(VDW )=36.031 E(ELEC)=50.784 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=6.632 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2965.061 E(kin)=7163.450 temperature=499.420 | | Etotal =-10128.511 grad(E)=35.761 E(BOND)=2703.934 E(ANGL)=2157.680 | | E(DIHE)=1451.465 E(IMPR)=200.687 E(VDW )=459.856 E(ELEC)=-17144.386 | | E(HARM)=0.000 E(CDIH)=16.510 E(NCS )=0.000 E(NOE )=25.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=366.163 E(kin)=60.447 temperature=4.214 | | Etotal =345.802 grad(E)=0.485 E(BOND)=61.851 E(ANGL)=64.810 | | E(DIHE)=14.780 E(IMPR)=13.774 E(VDW )=189.857 E(ELEC)=465.032 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=5.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2731.327 E(kin)=7146.024 temperature=498.205 | | Etotal =-9877.351 grad(E)=35.767 E(BOND)=2729.129 E(ANGL)=2155.224 | | E(DIHE)=1438.277 E(IMPR)=222.448 E(VDW )=324.760 E(ELEC)=-16784.531 | | E(HARM)=0.000 E(CDIH)=10.373 E(NCS )=0.000 E(NOE )=26.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.015 E(kin)=7172.134 temperature=500.025 | | Etotal =-9859.148 grad(E)=35.730 E(BOND)=2663.767 E(ANGL)=2172.441 | | E(DIHE)=1449.546 E(IMPR)=211.826 E(VDW )=376.370 E(ELEC)=-16771.282 | | E(HARM)=0.000 E(CDIH)=14.571 E(NCS )=0.000 E(NOE )=23.613 | | 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)=37.180 E(kin)=51.334 temperature=3.579 | | Etotal =61.004 grad(E)=0.321 E(BOND)=38.485 E(ANGL)=37.944 | | E(DIHE)=13.143 E(IMPR)=11.985 E(VDW )=32.938 E(ELEC)=35.430 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=5.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2957.546 E(kin)=7163.684 temperature=499.436 | | Etotal =-10121.231 grad(E)=35.760 E(BOND)=2702.848 E(ANGL)=2158.079 | | E(DIHE)=1451.414 E(IMPR)=200.988 E(VDW )=457.600 E(ELEC)=-17134.302 | | E(HARM)=0.000 E(CDIH)=16.457 E(NCS )=0.000 E(NOE )=25.685 | | 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 1850 steps ----------------------- | E(kin)+E(total)=364.036 E(kin)=60.236 temperature=4.200 | | Etotal =344.028 grad(E)=0.481 E(BOND)=61.682 E(ANGL)=64.277 | | E(DIHE)=14.742 E(IMPR)=13.847 E(VDW )=187.841 E(ELEC)=462.715 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=5.458 | | 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 625521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2647.120 E(kin)=7160.629 temperature=499.223 | | Etotal =-9807.748 grad(E)=35.527 E(BOND)=2744.877 E(ANGL)=2170.966 | | E(DIHE)=1438.736 E(IMPR)=209.593 E(VDW )=369.454 E(ELEC)=-16777.708 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=20.781 | | 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)=-2681.861 E(kin)=7159.904 temperature=499.173 | | Etotal =-9841.765 grad(E)=35.708 E(BOND)=2664.083 E(ANGL)=2186.261 | | E(DIHE)=1436.074 E(IMPR)=209.960 E(VDW )=305.463 E(ELEC)=-16681.880 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=24.651 | | 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)=22.572 E(kin)=49.813 temperature=3.473 | | Etotal =53.695 grad(E)=0.387 E(BOND)=49.300 E(ANGL)=31.412 | | E(DIHE)=8.132 E(IMPR)=2.841 E(VDW )=25.235 E(ELEC)=40.269 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=6.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2950.291 E(kin)=7163.585 temperature=499.429 | | Etotal =-10113.876 grad(E)=35.759 E(BOND)=2701.828 E(ANGL)=2158.821 | | E(DIHE)=1451.010 E(IMPR)=201.224 E(VDW )=453.596 E(ELEC)=-17122.396 | | E(HARM)=0.000 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=25.658 | | 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 1900 steps ----------------------- | E(kin)+E(total)=361.933 E(kin)=59.988 temperature=4.182 | | Etotal =342.517 grad(E)=0.479 E(BOND)=61.701 E(ANGL)=63.789 | | E(DIHE)=14.811 E(IMPR)=13.746 E(VDW )=186.990 E(ELEC)=462.340 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2728.604 E(kin)=7216.685 temperature=503.131 | | Etotal =-9945.290 grad(E)=35.529 E(BOND)=2690.631 E(ANGL)=2097.536 | | E(DIHE)=1457.566 E(IMPR)=206.888 E(VDW )=470.269 E(ELEC)=-16908.404 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=26.152 | | 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)=-2664.997 E(kin)=7184.056 temperature=500.856 | | Etotal =-9849.053 grad(E)=35.713 E(BOND)=2671.177 E(ANGL)=2185.530 | | E(DIHE)=1450.594 E(IMPR)=212.711 E(VDW )=420.645 E(ELEC)=-16832.608 | | E(HARM)=0.000 E(CDIH)=14.917 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.699 E(kin)=43.455 temperature=3.030 | | Etotal =56.345 grad(E)=0.219 E(BOND)=39.935 E(ANGL)=39.513 | | E(DIHE)=11.702 E(IMPR)=3.292 E(VDW )=39.908 E(ELEC)=47.778 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2942.976 E(kin)=7164.110 temperature=499.466 | | Etotal =-10107.086 grad(E)=35.758 E(BOND)=2701.042 E(ANGL)=2159.506 | | E(DIHE)=1450.999 E(IMPR)=201.519 E(VDW )=452.751 E(ELEC)=-17114.966 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=25.717 | | 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 1950 steps ----------------------- | E(kin)+E(total)=360.135 E(kin)=59.709 temperature=4.163 | | Etotal =340.798 grad(E)=0.474 E(BOND)=61.431 E(ANGL)=63.424 | | E(DIHE)=14.740 E(IMPR)=13.700 E(VDW )=184.762 E(ELEC)=458.730 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=5.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2724.595 E(kin)=7107.600 temperature=495.526 | | Etotal =-9832.195 grad(E)=35.928 E(BOND)=2678.717 E(ANGL)=2223.422 | | E(DIHE)=1448.928 E(IMPR)=192.214 E(VDW )=498.018 E(ELEC)=-16921.757 | | E(HARM)=0.000 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=35.778 | | 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)=-2727.269 E(kin)=7169.027 temperature=499.809 | | Etotal =-9896.295 grad(E)=35.664 E(BOND)=2672.156 E(ANGL)=2177.174 | | E(DIHE)=1445.849 E(IMPR)=207.497 E(VDW )=468.945 E(ELEC)=-16908.519 | | E(HARM)=0.000 E(CDIH)=12.629 E(NCS )=0.000 E(NOE )=27.974 | | 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)=34.923 E(kin)=57.421 temperature=4.003 | | Etotal =60.661 grad(E)=0.159 E(BOND)=34.748 E(ANGL)=41.966 | | E(DIHE)=7.177 E(IMPR)=7.586 E(VDW )=33.921 E(ELEC)=44.619 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=5.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2937.583 E(kin)=7164.233 temperature=499.474 | | Etotal =-10101.816 grad(E)=35.756 E(BOND)=2700.320 E(ANGL)=2159.947 | | E(DIHE)=1450.870 E(IMPR)=201.668 E(VDW )=453.156 E(ELEC)=-17109.805 | | E(HARM)=0.000 E(CDIH)=16.252 E(NCS )=0.000 E(NOE )=25.774 | | 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 2000 steps ----------------------- | E(kin)+E(total)=357.239 E(kin)=59.658 temperature=4.159 | | Etotal =338.253 grad(E)=0.469 E(BOND)=61.073 E(ANGL)=63.037 | | E(DIHE)=14.621 E(IMPR)=13.613 E(VDW )=182.534 E(ELEC)=454.160 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4812 SELRPN: 0 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00668 0.00959 0.05106 ang. mom. [amu A/ps] : 21738.61387 -22814.41904 49949.54808 kin. ener. [Kcal/mol] : 0.78889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 12532 exclusions, 4287 interactions(1-4) and 8245 GB exclusions NBONDS: found 624867 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)=-241.248 E(kin)=7222.076 temperature=503.507 | | Etotal =-7463.324 grad(E)=46.235 E(BOND)=3946.899 E(ANGL)=2281.273 | | E(DIHE)=2414.880 E(IMPR)=269.100 E(VDW )=498.018 E(ELEC)=-16921.757 | | E(HARM)=0.000 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=35.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1641.081 E(kin)=7223.795 temperature=503.627 | | Etotal =-8864.876 grad(E)=40.128 E(BOND)=2804.466 E(ANGL)=2092.541 | | E(DIHE)=2284.645 E(IMPR)=247.506 E(VDW )=313.687 E(ELEC)=-16631.403 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=15.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1328.228 E(kin)=7333.463 temperature=511.273 | | Etotal =-8661.692 grad(E)=40.585 E(BOND)=2875.529 E(ANGL)=2189.382 | | E(DIHE)=2323.565 E(IMPR)=257.704 E(VDW )=409.993 E(ELEC)=-16759.678 | | E(HARM)=0.000 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=24.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=318.795 E(kin)=242.631 temperature=16.916 | | Etotal =187.636 grad(E)=1.215 E(BOND)=141.650 E(ANGL)=72.077 | | E(DIHE)=30.677 E(IMPR)=9.226 E(VDW )=65.113 E(ELEC)=83.986 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=5.650 | | 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 623754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1679.418 E(kin)=7119.597 temperature=496.362 | | Etotal =-8799.015 grad(E)=40.630 E(BOND)=2813.706 E(ANGL)=2156.692 | | E(DIHE)=2284.790 E(IMPR)=244.318 E(VDW )=384.650 E(ELEC)=-16733.368 | | E(HARM)=0.000 E(CDIH)=16.952 E(NCS )=0.000 E(NOE )=33.246 | | 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)=-1689.795 E(kin)=7176.680 temperature=500.342 | | Etotal =-8866.474 grad(E)=40.025 E(BOND)=2783.211 E(ANGL)=2107.965 | | E(DIHE)=2291.362 E(IMPR)=243.972 E(VDW )=365.314 E(ELEC)=-16704.272 | | E(HARM)=0.000 E(CDIH)=16.431 E(NCS )=0.000 E(NOE )=29.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.601 E(kin)=68.549 temperature=4.779 | | Etotal =67.485 grad(E)=0.412 E(BOND)=55.862 E(ANGL)=31.634 | | E(DIHE)=9.074 E(IMPR)=8.377 E(VDW )=27.618 E(ELEC)=25.993 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=5.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1509.012 E(kin)=7255.072 temperature=505.807 | | Etotal =-8764.083 grad(E)=40.305 E(BOND)=2829.370 E(ANGL)=2148.674 | | E(DIHE)=2307.464 E(IMPR)=250.838 E(VDW )=387.653 E(ELEC)=-16731.975 | | E(HARM)=0.000 E(CDIH)=16.978 E(NCS )=0.000 E(NOE )=26.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=289.292 E(kin)=194.756 temperature=13.578 | | Etotal =174.255 grad(E)=0.949 E(BOND)=117.146 E(ANGL)=68.957 | | E(DIHE)=27.766 E(IMPR)=11.171 E(VDW )=54.775 E(ELEC)=68.060 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.216 | | 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 622761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1746.736 E(kin)=7129.830 temperature=497.076 | | Etotal =-8876.566 grad(E)=40.668 E(BOND)=2757.603 E(ANGL)=2152.963 | | E(DIHE)=2276.552 E(IMPR)=252.113 E(VDW )=415.957 E(ELEC)=-16778.867 | | E(HARM)=0.000 E(CDIH)=14.061 E(NCS )=0.000 E(NOE )=33.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1716.073 E(kin)=7182.454 temperature=500.745 | | Etotal =-8898.527 grad(E)=39.891 E(BOND)=2768.484 E(ANGL)=2112.337 | | E(DIHE)=2276.920 E(IMPR)=238.493 E(VDW )=438.572 E(ELEC)=-16780.849 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=30.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.520 E(kin)=79.742 temperature=5.559 | | Etotal =95.386 grad(E)=0.610 E(BOND)=61.654 E(ANGL)=38.879 | | E(DIHE)=8.905 E(IMPR)=8.048 E(VDW )=29.445 E(ELEC)=51.047 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1578.032 E(kin)=7230.866 temperature=504.120 | | Etotal =-8808.898 grad(E)=40.167 E(BOND)=2809.075 E(ANGL)=2136.561 | | E(DIHE)=2297.283 E(IMPR)=246.723 E(VDW )=404.626 E(ELEC)=-16748.266 | | E(HARM)=0.000 E(CDIH)=16.917 E(NCS )=0.000 E(NOE )=28.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.173 E(kin)=169.050 temperature=11.786 | | Etotal =165.205 grad(E)=0.873 E(BOND)=106.018 E(ANGL)=62.987 | | E(DIHE)=27.345 E(IMPR)=11.775 E(VDW )=53.529 E(ELEC)=66.989 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=5.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1643.550 E(kin)=7185.306 temperature=500.944 | | Etotal =-8828.856 grad(E)=39.727 E(BOND)=2685.665 E(ANGL)=2093.759 | | E(DIHE)=2288.256 E(IMPR)=232.972 E(VDW )=367.607 E(ELEC)=-16550.765 | | E(HARM)=0.000 E(CDIH)=28.662 E(NCS )=0.000 E(NOE )=24.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1691.143 E(kin)=7158.364 temperature=499.065 | | Etotal =-8849.507 grad(E)=39.769 E(BOND)=2748.857 E(ANGL)=2098.699 | | E(DIHE)=2292.322 E(IMPR)=245.723 E(VDW )=367.301 E(ELEC)=-16650.729 | | E(HARM)=0.000 E(CDIH)=18.632 E(NCS )=0.000 E(NOE )=29.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.842 E(kin)=72.927 temperature=5.084 | | Etotal =82.683 grad(E)=0.522 E(BOND)=61.074 E(ANGL)=35.549 | | E(DIHE)=6.162 E(IMPR)=7.232 E(VDW )=36.213 E(ELEC)=72.419 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=3.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1606.310 E(kin)=7212.740 temperature=502.856 | | Etotal =-8819.050 grad(E)=40.068 E(BOND)=2794.020 E(ANGL)=2127.096 | | E(DIHE)=2296.043 E(IMPR)=246.473 E(VDW )=395.295 E(ELEC)=-16723.882 | | E(HARM)=0.000 E(CDIH)=17.345 E(NCS )=0.000 E(NOE )=28.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=229.092 E(kin)=154.106 temperature=10.744 | | Etotal =149.959 grad(E)=0.819 E(BOND)=100.211 E(ANGL)=59.668 | | E(DIHE)=23.977 E(IMPR)=10.828 E(VDW )=52.327 E(ELEC)=80.377 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=5.492 | | 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] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.02480 -0.05427 -0.00907 ang. mom. [amu A/ps] : 67066.26879 44829.06143-292014.02930 kin. ener. [Kcal/mol] : 1.04736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2019.897 E(kin)=6715.605 temperature=468.197 | | Etotal =-8735.502 grad(E)=39.073 E(BOND)=2628.287 E(ANGL)=2151.303 | | E(DIHE)=2288.256 E(IMPR)=326.160 E(VDW )=367.607 E(ELEC)=-16550.765 | | E(HARM)=0.000 E(CDIH)=28.662 E(NCS )=0.000 E(NOE )=24.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2266.551 E(kin)=6864.849 temperature=478.602 | | Etotal =-9131.400 grad(E)=37.087 E(BOND)=2359.632 E(ANGL)=2063.007 | | E(DIHE)=2256.871 E(IMPR)=284.177 E(VDW )=388.085 E(ELEC)=-16531.775 | | E(HARM)=0.000 E(CDIH)=12.033 E(NCS )=0.000 E(NOE )=36.570 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.730 E(kin)=6844.002 temperature=477.149 | | Etotal =-9085.732 grad(E)=36.893 E(BOND)=2434.115 E(ANGL)=1978.821 | | E(DIHE)=2289.989 E(IMPR)=297.309 E(VDW )=373.794 E(ELEC)=-16500.741 | | E(HARM)=0.000 E(CDIH)=15.709 E(NCS )=0.000 E(NOE )=25.271 | | 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)=52.675 E(kin)=86.240 temperature=6.012 | | Etotal =68.401 grad(E)=0.587 E(BOND)=64.524 E(ANGL)=35.430 | | E(DIHE)=12.990 E(IMPR)=13.022 E(VDW )=23.536 E(ELEC)=51.281 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2396.766 E(kin)=6815.198 temperature=475.140 | | Etotal =-9211.964 grad(E)=36.823 E(BOND)=2453.539 E(ANGL)=1968.987 | | E(DIHE)=2266.765 E(IMPR)=295.074 E(VDW )=245.132 E(ELEC)=-16494.207 | | E(HARM)=0.000 E(CDIH)=18.630 E(NCS )=0.000 E(NOE )=34.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.104 E(kin)=6827.867 temperature=476.024 | | Etotal =-9178.971 grad(E)=36.786 E(BOND)=2432.936 E(ANGL)=1985.140 | | E(DIHE)=2284.312 E(IMPR)=280.730 E(VDW )=335.671 E(ELEC)=-16544.621 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=31.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.778 E(kin)=45.516 temperature=3.173 | | Etotal =44.890 grad(E)=0.239 E(BOND)=48.780 E(ANGL)=37.500 | | E(DIHE)=10.549 E(IMPR)=10.479 E(VDW )=33.378 E(ELEC)=21.088 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=5.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2296.417 E(kin)=6835.935 temperature=476.586 | | Etotal =-9132.352 grad(E)=36.839 E(BOND)=2433.526 E(ANGL)=1981.981 | | E(DIHE)=2287.151 E(IMPR)=289.019 E(VDW )=354.733 E(ELEC)=-16522.681 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=28.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=67.935 E(kin)=69.423 temperature=4.840 | | Etotal =74.299 grad(E)=0.452 E(BOND)=57.200 E(ANGL)=36.616 | | E(DIHE)=12.168 E(IMPR)=14.436 E(VDW )=34.603 E(ELEC)=44.929 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=6.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2345.320 E(kin)=6889.740 temperature=480.337 | | Etotal =-9235.059 grad(E)=36.263 E(BOND)=2379.988 E(ANGL)=1939.842 | | E(DIHE)=2282.398 E(IMPR)=297.658 E(VDW )=399.076 E(ELEC)=-16571.056 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=29.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2384.088 E(kin)=6807.057 temperature=474.573 | | Etotal =-9191.144 grad(E)=36.772 E(BOND)=2425.960 E(ANGL)=1965.107 | | E(DIHE)=2284.937 E(IMPR)=287.836 E(VDW )=309.989 E(ELEC)=-16509.816 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=30.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.675 E(kin)=50.648 temperature=3.531 | | Etotal =56.168 grad(E)=0.393 E(BOND)=43.619 E(ANGL)=29.912 | | E(DIHE)=7.740 E(IMPR)=9.652 E(VDW )=39.327 E(ELEC)=33.287 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2325.641 E(kin)=6826.309 temperature=475.915 | | Etotal =-9151.949 grad(E)=36.817 E(BOND)=2431.004 E(ANGL)=1976.356 | | E(DIHE)=2286.413 E(IMPR)=288.625 E(VDW )=339.818 E(ELEC)=-16518.393 | | E(HARM)=0.000 E(CDIH)=15.278 E(NCS )=0.000 E(NOE )=28.950 | | 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 150 steps ----------------------- | E(kin)+E(total)=70.295 E(kin)=65.219 temperature=4.547 | | Etotal =74.161 grad(E)=0.434 E(BOND)=53.180 E(ANGL)=35.431 | | E(DIHE)=10.944 E(IMPR)=13.050 E(VDW )=41.936 E(ELEC)=41.855 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2415.297 E(kin)=6794.422 temperature=473.692 | | Etotal =-9209.719 grad(E)=36.427 E(BOND)=2400.705 E(ANGL)=1944.069 | | E(DIHE)=2298.893 E(IMPR)=286.402 E(VDW )=340.494 E(ELEC)=-16521.304 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=28.201 | | 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)=-2398.019 E(kin)=6820.028 temperature=475.477 | | Etotal =-9218.047 grad(E)=36.589 E(BOND)=2409.831 E(ANGL)=1971.413 | | E(DIHE)=2298.303 E(IMPR)=300.245 E(VDW )=370.469 E(ELEC)=-16613.526 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=30.618 | | 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)=22.436 E(kin)=44.766 temperature=3.121 | | Etotal =44.303 grad(E)=0.234 E(BOND)=51.382 E(ANGL)=34.257 | | E(DIHE)=13.734 E(IMPR)=7.448 E(VDW )=30.959 E(ELEC)=50.528 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=3.091 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2343.735 E(kin)=6824.738 temperature=475.806 | | Etotal =-9168.474 grad(E)=36.760 E(BOND)=2425.710 E(ANGL)=1975.120 | | E(DIHE)=2289.385 E(IMPR)=291.530 E(VDW )=347.481 E(ELEC)=-16542.176 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=29.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=69.384 E(kin)=60.815 temperature=4.240 | | Etotal =73.721 grad(E)=0.406 E(BOND)=53.527 E(ANGL)=35.206 | | E(DIHE)=12.786 E(IMPR)=12.919 E(VDW )=41.650 E(ELEC)=60.408 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=5.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : -0.05355 0.01899 -0.03350 ang. mom. [amu A/ps] : 62959.61602-108387.79458 6000.05623 kin. ener. [Kcal/mol] : 1.25078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2559.881 E(kin)=6526.178 temperature=454.991 | | Etotal =-9086.059 grad(E)=35.958 E(BOND)=2353.808 E(ANGL)=2000.064 | | E(DIHE)=2298.893 E(IMPR)=400.962 E(VDW )=340.494 E(ELEC)=-16521.304 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=28.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3012.752 E(kin)=6513.984 temperature=454.140 | | Etotal =-9526.736 grad(E)=34.388 E(BOND)=2195.708 E(ANGL)=1852.613 | | E(DIHE)=2269.773 E(IMPR)=320.183 E(VDW )=273.997 E(ELEC)=-16482.918 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=30.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2889.746 E(kin)=6507.909 temperature=453.717 | | Etotal =-9397.655 grad(E)=34.860 E(BOND)=2258.704 E(ANGL)=1889.347 | | E(DIHE)=2285.891 E(IMPR)=334.352 E(VDW )=287.980 E(ELEC)=-16496.101 | | E(HARM)=0.000 E(CDIH)=15.301 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)=115.563 E(kin)=69.729 temperature=4.861 | | Etotal =81.780 grad(E)=0.276 E(BOND)=59.154 E(ANGL)=47.791 | | E(DIHE)=10.298 E(IMPR)=21.992 E(VDW )=21.612 E(ELEC)=34.281 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=7.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2961.196 E(kin)=6460.990 temperature=450.446 | | Etotal =-9422.186 grad(E)=34.812 E(BOND)=2300.333 E(ANGL)=1870.494 | | E(DIHE)=2268.699 E(IMPR)=295.910 E(VDW )=307.002 E(ELEC)=-16511.685 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=31.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2991.120 E(kin)=6448.814 temperature=449.597 | | Etotal =-9439.934 grad(E)=34.758 E(BOND)=2242.166 E(ANGL)=1875.805 | | E(DIHE)=2270.933 E(IMPR)=309.767 E(VDW )=307.409 E(ELEC)=-16492.887 | | E(HARM)=0.000 E(CDIH)=18.002 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 50 steps ----------------------- | E(kin)+E(total)=27.146 E(kin)=37.766 temperature=2.633 | | Etotal =43.701 grad(E)=0.162 E(BOND)=46.192 E(ANGL)=35.042 | | E(DIHE)=3.761 E(IMPR)=8.896 E(VDW )=22.156 E(ELEC)=32.471 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=4.747 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2940.433 E(kin)=6478.362 temperature=451.657 | | Etotal =-9418.795 grad(E)=34.809 E(BOND)=2250.435 E(ANGL)=1882.576 | | E(DIHE)=2278.412 E(IMPR)=322.059 E(VDW )=297.694 E(ELEC)=-16494.494 | | E(HARM)=0.000 E(CDIH)=16.651 E(NCS )=0.000 E(NOE )=27.872 | | 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 100 steps ----------------------- | E(kin)+E(total)=98.056 E(kin)=63.382 temperature=4.419 | | Etotal =68.889 grad(E)=0.232 E(BOND)=53.711 E(ANGL)=42.448 | | E(DIHE)=10.772 E(IMPR)=20.796 E(VDW )=23.945 E(ELEC)=33.427 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2952.342 E(kin)=6426.875 temperature=448.067 | | Etotal =-9379.217 grad(E)=34.857 E(BOND)=2257.472 E(ANGL)=1887.050 | | E(DIHE)=2282.577 E(IMPR)=302.243 E(VDW )=345.599 E(ELEC)=-16500.605 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=30.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2971.262 E(kin)=6452.711 temperature=449.869 | | Etotal =-9423.973 grad(E)=34.679 E(BOND)=2234.938 E(ANGL)=1876.170 | | E(DIHE)=2271.450 E(IMPR)=309.279 E(VDW )=311.359 E(ELEC)=-16469.406 | | E(HARM)=0.000 E(CDIH)=13.417 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)=14.678 E(kin)=42.854 temperature=2.988 | | Etotal =43.529 grad(E)=0.213 E(BOND)=53.948 E(ANGL)=35.295 | | E(DIHE)=14.105 E(IMPR)=9.802 E(VDW )=25.145 E(ELEC)=39.832 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2950.710 E(kin)=6469.811 temperature=451.061 | | Etotal =-9420.521 grad(E)=34.766 E(BOND)=2245.269 E(ANGL)=1880.440 | | E(DIHE)=2276.091 E(IMPR)=317.799 E(VDW )=302.249 E(ELEC)=-16486.131 | | E(HARM)=0.000 E(CDIH)=15.573 E(NCS )=0.000 E(NOE )=28.188 | | 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 150 steps ----------------------- | E(kin)+E(total)=81.811 E(kin)=58.622 temperature=4.087 | | Etotal =61.655 grad(E)=0.234 E(BOND)=54.284 E(ANGL)=40.318 | | E(DIHE)=12.427 E(IMPR)=18.885 E(VDW )=25.189 E(ELEC)=37.598 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=5.233 | | 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 624140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2924.972 E(kin)=6440.377 temperature=449.009 | | Etotal =-9365.350 grad(E)=34.751 E(BOND)=2291.800 E(ANGL)=1897.628 | | E(DIHE)=2255.326 E(IMPR)=311.751 E(VDW )=371.351 E(ELEC)=-16516.941 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=15.144 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2939.840 E(kin)=6451.133 temperature=449.759 | | Etotal =-9390.973 grad(E)=34.709 E(BOND)=2238.969 E(ANGL)=1855.943 | | E(DIHE)=2268.767 E(IMPR)=321.651 E(VDW )=324.294 E(ELEC)=-16442.171 | | E(HARM)=0.000 E(CDIH)=16.382 E(NCS )=0.000 E(NOE )=25.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.440 E(kin)=40.713 temperature=2.838 | | Etotal =41.150 grad(E)=0.214 E(BOND)=41.353 E(ANGL)=34.783 | | E(DIHE)=13.533 E(IMPR)=6.042 E(VDW )=18.542 E(ELEC)=30.591 | | E(HARM)=0.000 E(CDIH)=3.092 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2947.992 E(kin)=6465.142 temperature=450.735 | | Etotal =-9413.134 grad(E)=34.751 E(BOND)=2243.694 E(ANGL)=1874.316 | | E(DIHE)=2274.260 E(IMPR)=318.762 E(VDW )=307.760 E(ELEC)=-16475.141 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=27.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=71.481 E(kin)=55.292 temperature=3.855 | | Etotal =58.635 grad(E)=0.230 E(BOND)=51.429 E(ANGL)=40.425 | | E(DIHE)=13.102 E(IMPR)=16.715 E(VDW )=25.553 E(ELEC)=40.700 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.01361 0.02896 0.00831 ang. mom. [amu A/ps] : 110671.17738 136761.31817-261109.12895 kin. ener. [Kcal/mol] : 0.31424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3162.279 E(kin)=6068.725 temperature=423.098 | | Etotal =-9231.004 grad(E)=34.360 E(BOND)=2247.616 E(ANGL)=1951.458 | | E(DIHE)=2255.326 E(IMPR)=436.451 E(VDW )=371.351 E(ELEC)=-16516.941 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=15.144 | | 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 624514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3603.262 E(kin)=6116.946 temperature=426.460 | | Etotal =-9720.208 grad(E)=33.359 E(BOND)=2093.778 E(ANGL)=1833.770 | | E(DIHE)=2287.681 E(IMPR)=339.973 E(VDW )=380.162 E(ELEC)=-16693.812 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=28.814 | | 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)=-3495.964 E(kin)=6150.335 temperature=428.788 | | Etotal =-9646.299 grad(E)=33.114 E(BOND)=2094.130 E(ANGL)=1810.857 | | E(DIHE)=2283.591 E(IMPR)=372.229 E(VDW )=379.522 E(ELEC)=-16629.392 | | E(HARM)=0.000 E(CDIH)=16.359 E(NCS )=0.000 E(NOE )=26.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.920 E(kin)=75.556 temperature=5.268 | | Etotal =96.560 grad(E)=0.377 E(BOND)=49.294 E(ANGL)=43.077 | | E(DIHE)=11.023 E(IMPR)=25.378 E(VDW )=20.911 E(ELEC)=52.684 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3869.705 E(kin)=6050.200 temperature=421.806 | | Etotal =-9919.906 grad(E)=33.249 E(BOND)=2043.025 E(ANGL)=1810.590 | | E(DIHE)=2267.399 E(IMPR)=316.242 E(VDW )=416.613 E(ELEC)=-16809.314 | | E(HARM)=0.000 E(CDIH)=10.607 E(NCS )=0.000 E(NOE )=24.932 | | 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)=-3766.310 E(kin)=6128.564 temperature=427.270 | | Etotal =-9894.875 grad(E)=32.726 E(BOND)=2052.532 E(ANGL)=1751.880 | | E(DIHE)=2272.129 E(IMPR)=333.044 E(VDW )=381.800 E(ELEC)=-16729.885 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=27.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.197 E(kin)=67.275 temperature=4.690 | | Etotal =81.041 grad(E)=0.482 E(BOND)=43.731 E(ANGL)=48.334 | | E(DIHE)=11.372 E(IMPR)=11.635 E(VDW )=14.920 E(ELEC)=43.562 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=5.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3631.137 E(kin)=6139.449 temperature=428.029 | | Etotal =-9770.587 grad(E)=32.920 E(BOND)=2073.331 E(ANGL)=1781.368 | | E(DIHE)=2277.860 E(IMPR)=352.637 E(VDW )=380.661 E(ELEC)=-16679.638 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=27.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.814 E(kin)=72.359 temperature=5.045 | | Etotal =152.948 grad(E)=0.474 E(BOND)=51.027 E(ANGL)=54.456 | | E(DIHE)=12.580 E(IMPR)=27.813 E(VDW )=18.200 E(ELEC)=69.723 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=5.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3955.418 E(kin)=6161.410 temperature=429.560 | | Etotal =-10116.829 grad(E)=32.263 E(BOND)=1948.620 E(ANGL)=1709.030 | | E(DIHE)=2252.441 E(IMPR)=334.419 E(VDW )=471.112 E(ELEC)=-16878.588 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=37.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3934.466 E(kin)=6107.809 temperature=425.823 | | Etotal =-10042.275 grad(E)=32.467 E(BOND)=2032.080 E(ANGL)=1710.441 | | E(DIHE)=2266.619 E(IMPR)=327.133 E(VDW )=447.707 E(ELEC)=-16865.565 | | E(HARM)=0.000 E(CDIH)=13.772 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)=32.989 E(kin)=50.908 temperature=3.549 | | Etotal =58.239 grad(E)=0.453 E(BOND)=38.360 E(ANGL)=37.828 | | E(DIHE)=5.381 E(IMPR)=8.758 E(VDW )=18.507 E(ELEC)=34.190 | | E(HARM)=0.000 E(CDIH)=3.518 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 150 steps ----------------------------- | E(kin)+E(total)=-3732.247 E(kin)=6128.903 temperature=427.293 | | Etotal =-9861.150 grad(E)=32.769 E(BOND)=2059.581 E(ANGL)=1757.726 | | E(DIHE)=2274.113 E(IMPR)=344.135 E(VDW )=403.010 E(ELEC)=-16741.614 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=26.557 | | 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 150 steps ----------------------- | E(kin)+E(total)=200.084 E(kin)=67.653 temperature=4.717 | | Etotal =182.015 grad(E)=0.513 E(BOND)=51.034 E(ANGL)=59.765 | | E(DIHE)=11.968 E(IMPR)=26.188 E(VDW )=36.523 E(ELEC)=106.360 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=5.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4032.285 E(kin)=6094.460 temperature=424.892 | | Etotal =-10126.745 grad(E)=32.135 E(BOND)=2052.864 E(ANGL)=1688.160 | | E(DIHE)=2274.103 E(IMPR)=345.575 E(VDW )=455.612 E(ELEC)=-16979.391 | | E(HARM)=0.000 E(CDIH)=16.440 E(NCS )=0.000 E(NOE )=19.893 | | 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)=-3951.963 E(kin)=6103.477 temperature=425.521 | | Etotal =-10055.441 grad(E)=32.454 E(BOND)=2035.248 E(ANGL)=1713.445 | | E(DIHE)=2263.365 E(IMPR)=339.096 E(VDW )=488.488 E(ELEC)=-16937.823 | | E(HARM)=0.000 E(CDIH)=15.233 E(NCS )=0.000 E(NOE )=27.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.971 E(kin)=43.010 temperature=2.999 | | Etotal =64.784 grad(E)=0.300 E(BOND)=28.668 E(ANGL)=33.564 | | E(DIHE)=8.614 E(IMPR)=9.769 E(VDW )=19.632 E(ELEC)=51.630 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3787.176 E(kin)=6122.546 temperature=426.850 | | Etotal =-9909.722 grad(E)=32.690 E(BOND)=2053.498 E(ANGL)=1746.656 | | E(DIHE)=2271.426 E(IMPR)=342.875 E(VDW )=424.380 E(ELEC)=-16790.666 | | E(HARM)=0.000 E(CDIH)=15.315 E(NCS )=0.000 E(NOE )=26.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.897 E(kin)=63.375 temperature=4.418 | | Etotal =181.588 grad(E)=0.489 E(BOND)=47.643 E(ANGL)=57.691 | | E(DIHE)=12.151 E(IMPR)=23.302 E(VDW )=49.667 E(ELEC)=127.942 | | E(HARM)=0.000 E(CDIH)=4.244 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.04638 0.02064 0.09514 ang. mom. [amu A/ps] : 56652.29655 212124.69586 169536.74950 kin. ener. [Kcal/mol] : 3.34332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4178.698 E(kin)=5801.195 temperature=404.446 | | Etotal =-9979.893 grad(E)=31.865 E(BOND)=2012.093 E(ANGL)=1737.553 | | E(DIHE)=2274.103 E(IMPR)=483.805 E(VDW )=455.612 E(ELEC)=-16979.391 | | E(HARM)=0.000 E(CDIH)=16.440 E(NCS )=0.000 E(NOE )=19.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4519.912 E(kin)=5734.568 temperature=399.801 | | Etotal =-10254.479 grad(E)=31.134 E(BOND)=1940.109 E(ANGL)=1568.750 | | E(DIHE)=2299.686 E(IMPR)=359.678 E(VDW )=444.651 E(ELEC)=-16900.100 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=24.108 | | 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)=-4420.571 E(kin)=5777.335 temperature=402.783 | | Etotal =-10197.906 grad(E)=31.437 E(BOND)=1960.053 E(ANGL)=1643.742 | | E(DIHE)=2277.684 E(IMPR)=373.220 E(VDW )=439.132 E(ELEC)=-16931.136 | | E(HARM)=0.000 E(CDIH)=12.436 E(NCS )=0.000 E(NOE )=26.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.673 E(kin)=49.877 temperature=3.477 | | Etotal =63.902 grad(E)=0.311 E(BOND)=33.281 E(ANGL)=47.158 | | E(DIHE)=9.662 E(IMPR)=38.196 E(VDW )=24.821 E(ELEC)=33.770 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4589.852 E(kin)=5734.519 temperature=399.798 | | Etotal =-10324.370 grad(E)=31.458 E(BOND)=1960.169 E(ANGL)=1639.678 | | E(DIHE)=2261.669 E(IMPR)=340.053 E(VDW )=448.831 E(ELEC)=-17016.964 | | E(HARM)=0.000 E(CDIH)=11.097 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4541.865 E(kin)=5746.915 temperature=400.662 | | Etotal =-10288.780 grad(E)=31.274 E(BOND)=1943.092 E(ANGL)=1595.655 | | E(DIHE)=2281.783 E(IMPR)=329.312 E(VDW )=404.143 E(ELEC)=-16888.984 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=31.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.553 E(kin)=38.785 temperature=2.704 | | Etotal =45.337 grad(E)=0.270 E(BOND)=30.425 E(ANGL)=28.656 | | E(DIHE)=11.604 E(IMPR)=9.499 E(VDW )=52.945 E(ELEC)=79.570 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=3.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4481.218 E(kin)=5762.125 temperature=401.723 | | Etotal =-10243.343 grad(E)=31.355 E(BOND)=1951.573 E(ANGL)=1619.699 | | E(DIHE)=2279.734 E(IMPR)=351.266 E(VDW )=421.637 E(ELEC)=-16910.060 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=29.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=88.678 E(kin)=47.195 temperature=3.290 | | Etotal =71.652 grad(E)=0.303 E(BOND)=32.993 E(ANGL)=45.832 | | E(DIHE)=10.872 E(IMPR)=35.448 E(VDW )=44.896 E(ELEC)=64.654 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=5.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4626.718 E(kin)=5701.400 temperature=397.489 | | Etotal =-10328.119 grad(E)=31.300 E(BOND)=1989.424 E(ANGL)=1606.045 | | E(DIHE)=2276.373 E(IMPR)=363.800 E(VDW )=577.856 E(ELEC)=-17183.955 | | E(HARM)=0.000 E(CDIH)=18.354 E(NCS )=0.000 E(NOE )=23.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4622.217 E(kin)=5741.381 temperature=400.276 | | Etotal =-10363.598 grad(E)=31.136 E(BOND)=1936.606 E(ANGL)=1613.932 | | E(DIHE)=2267.530 E(IMPR)=358.639 E(VDW )=501.435 E(ELEC)=-17078.558 | | E(HARM)=0.000 E(CDIH)=12.013 E(NCS )=0.000 E(NOE )=24.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.619 E(kin)=31.962 temperature=2.228 | | Etotal =30.771 grad(E)=0.202 E(BOND)=25.802 E(ANGL)=21.959 | | E(DIHE)=7.480 E(IMPR)=16.444 E(VDW )=49.198 E(ELEC)=65.748 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=1.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4528.218 E(kin)=5755.210 temperature=401.240 | | Etotal =-10283.428 grad(E)=31.282 E(BOND)=1946.584 E(ANGL)=1617.776 | | E(DIHE)=2275.666 E(IMPR)=353.724 E(VDW )=448.237 E(ELEC)=-16966.226 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=27.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.557 E(kin)=43.830 temperature=3.056 | | Etotal =83.378 grad(E)=0.292 E(BOND)=31.582 E(ANGL)=39.604 | | E(DIHE)=11.426 E(IMPR)=30.658 E(VDW )=59.713 E(ELEC)=102.650 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4605.090 E(kin)=5721.393 temperature=398.883 | | Etotal =-10326.483 grad(E)=30.815 E(BOND)=1957.641 E(ANGL)=1616.218 | | E(DIHE)=2259.104 E(IMPR)=342.891 E(VDW )=496.299 E(ELEC)=-17044.997 | | E(HARM)=0.000 E(CDIH)=18.271 E(NCS )=0.000 E(NOE )=28.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4629.635 E(kin)=5733.705 temperature=399.741 | | Etotal =-10363.340 grad(E)=31.146 E(BOND)=1946.840 E(ANGL)=1622.112 | | E(DIHE)=2259.629 E(IMPR)=362.751 E(VDW )=537.401 E(ELEC)=-17134.128 | | E(HARM)=0.000 E(CDIH)=14.461 E(NCS )=0.000 E(NOE )=27.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.559 E(kin)=40.178 temperature=2.801 | | Etotal =48.263 grad(E)=0.305 E(BOND)=29.235 E(ANGL)=28.214 | | E(DIHE)=6.686 E(IMPR)=14.241 E(VDW )=40.526 E(ELEC)=54.574 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=4.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4553.572 E(kin)=5749.834 temperature=400.866 | | Etotal =-10303.406 grad(E)=31.248 E(BOND)=1946.648 E(ANGL)=1618.860 | | E(DIHE)=2271.656 E(IMPR)=355.980 E(VDW )=470.528 E(ELEC)=-17008.202 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=27.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.902 E(kin)=43.944 temperature=3.064 | | Etotal =83.628 grad(E)=0.301 E(BOND)=31.012 E(ANGL)=37.134 | | E(DIHE)=12.542 E(IMPR)=27.766 E(VDW )=67.643 E(ELEC)=118.038 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=4.855 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.05598 -0.01466 -0.05354 ang. mom. [amu A/ps] : -22011.50160 171314.86016 59653.71822 kin. ener. [Kcal/mol] : 1.78700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4904.873 E(kin)=5274.464 temperature=367.724 | | Etotal =-10179.337 grad(E)=30.647 E(BOND)=1919.997 E(ANGL)=1663.851 | | E(DIHE)=2259.104 E(IMPR)=480.047 E(VDW )=496.299 E(ELEC)=-17044.997 | | E(HARM)=0.000 E(CDIH)=18.271 E(NCS )=0.000 E(NOE )=28.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5291.652 E(kin)=5443.750 temperature=379.526 | | Etotal =-10735.401 grad(E)=29.851 E(BOND)=1777.674 E(ANGL)=1576.594 | | E(DIHE)=2281.859 E(IMPR)=329.776 E(VDW )=487.870 E(ELEC)=-17228.689 | | E(HARM)=0.000 E(CDIH)=19.957 E(NCS )=0.000 E(NOE )=19.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5133.217 E(kin)=5429.549 temperature=378.536 | | Etotal =-10562.766 grad(E)=30.290 E(BOND)=1832.786 E(ANGL)=1595.952 | | E(DIHE)=2261.511 E(IMPR)=383.208 E(VDW )=495.837 E(ELEC)=-17175.551 | | E(HARM)=0.000 E(CDIH)=15.651 E(NCS )=0.000 E(NOE )=27.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.236 E(kin)=61.316 temperature=4.275 | | Etotal =130.611 grad(E)=0.342 E(BOND)=37.145 E(ANGL)=44.317 | | E(DIHE)=6.574 E(IMPR)=29.128 E(VDW )=20.656 E(ELEC)=67.411 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=4.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5359.131 E(kin)=5385.522 temperature=375.467 | | Etotal =-10744.653 grad(E)=30.060 E(BOND)=1809.356 E(ANGL)=1545.868 | | E(DIHE)=2264.487 E(IMPR)=361.547 E(VDW )=489.723 E(ELEC)=-17262.848 | | E(HARM)=0.000 E(CDIH)=19.071 E(NCS )=0.000 E(NOE )=28.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5335.826 E(kin)=5386.917 temperature=375.564 | | Etotal =-10722.742 grad(E)=29.960 E(BOND)=1806.272 E(ANGL)=1550.696 | | E(DIHE)=2275.720 E(IMPR)=353.964 E(VDW )=515.488 E(ELEC)=-17266.983 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=27.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.959 E(kin)=34.505 temperature=2.406 | | Etotal =37.204 grad(E)=0.263 E(BOND)=31.614 E(ANGL)=28.665 | | E(DIHE)=5.570 E(IMPR)=16.368 E(VDW )=27.206 E(ELEC)=29.752 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=7.147 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5234.522 E(kin)=5408.233 temperature=377.050 | | Etotal =-10642.754 grad(E)=30.125 E(BOND)=1819.529 E(ANGL)=1573.324 | | E(DIHE)=2268.615 E(IMPR)=368.586 E(VDW )=505.662 E(ELEC)=-17221.267 | | E(HARM)=0.000 E(CDIH)=15.226 E(NCS )=0.000 E(NOE )=27.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.922 E(kin)=54.125 temperature=3.773 | | Etotal =124.979 grad(E)=0.347 E(BOND)=36.950 E(ANGL)=43.645 | | E(DIHE)=9.359 E(IMPR)=27.784 E(VDW )=26.076 E(ELEC)=69.316 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=5.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5449.144 E(kin)=5375.207 temperature=374.747 | | Etotal =-10824.351 grad(E)=29.963 E(BOND)=1807.499 E(ANGL)=1534.209 | | E(DIHE)=2251.011 E(IMPR)=341.891 E(VDW )=516.881 E(ELEC)=-17304.350 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=19.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5432.773 E(kin)=5389.996 temperature=375.779 | | Etotal =-10822.769 grad(E)=29.766 E(BOND)=1788.436 E(ANGL)=1529.415 | | E(DIHE)=2274.089 E(IMPR)=345.230 E(VDW )=457.282 E(ELEC)=-17254.811 | | E(HARM)=0.000 E(CDIH)=12.727 E(NCS )=0.000 E(NOE )=24.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.024 E(kin)=39.163 temperature=2.730 | | Etotal =44.272 grad(E)=0.240 E(BOND)=29.611 E(ANGL)=32.981 | | E(DIHE)=7.706 E(IMPR)=13.132 E(VDW )=33.227 E(ELEC)=34.308 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5300.605 E(kin)=5402.154 temperature=376.626 | | Etotal =-10702.759 grad(E)=30.006 E(BOND)=1809.165 E(ANGL)=1558.688 | | E(DIHE)=2270.440 E(IMPR)=360.801 E(VDW )=489.535 E(ELEC)=-17232.448 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=26.668 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.607 E(kin)=50.380 temperature=3.512 | | Etotal =135.158 grad(E)=0.358 E(BOND)=37.648 E(ANGL)=45.398 | | E(DIHE)=9.211 E(IMPR)=26.332 E(VDW )=36.626 E(ELEC)=62.012 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5409.034 E(kin)=5359.652 temperature=373.663 | | Etotal =-10768.686 grad(E)=29.789 E(BOND)=1799.187 E(ANGL)=1567.625 | | E(DIHE)=2265.968 E(IMPR)=338.161 E(VDW )=505.031 E(ELEC)=-17277.942 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=21.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5452.970 E(kin)=5372.393 temperature=374.551 | | Etotal =-10825.363 grad(E)=29.757 E(BOND)=1793.045 E(ANGL)=1554.656 | | E(DIHE)=2263.268 E(IMPR)=338.132 E(VDW )=519.056 E(ELEC)=-17329.467 | | E(HARM)=0.000 E(CDIH)=10.573 E(NCS )=0.000 E(NOE )=25.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.606 E(kin)=35.486 temperature=2.474 | | Etotal =42.884 grad(E)=0.174 E(BOND)=30.133 E(ANGL)=28.006 | | E(DIHE)=7.808 E(IMPR)=10.249 E(VDW )=43.925 E(ELEC)=60.203 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5338.696 E(kin)=5394.714 temperature=376.107 | | Etotal =-10733.410 grad(E)=29.943 E(BOND)=1805.135 E(ANGL)=1557.680 | | E(DIHE)=2268.647 E(IMPR)=355.134 E(VDW )=496.915 E(ELEC)=-17256.703 | | E(HARM)=0.000 E(CDIH)=13.438 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 200 steps ----------------------- | E(kin)+E(total)=145.873 E(kin)=48.831 temperature=3.404 | | Etotal =130.303 grad(E)=0.339 E(BOND)=36.589 E(ANGL)=41.771 | | E(DIHE)=9.409 E(IMPR)=25.350 E(VDW )=40.643 E(ELEC)=74.533 | | E(HARM)=0.000 E(CDIH)=3.498 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00940 0.03361 0.01219 ang. mom. [amu A/ps] : -76478.82882 165560.97307 259603.28045 kin. ener. [Kcal/mol] : 0.39282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5571.762 E(kin)=5048.449 temperature=351.967 | | Etotal =-10620.211 grad(E)=29.769 E(BOND)=1765.575 E(ANGL)=1614.447 | | E(DIHE)=2265.968 E(IMPR)=473.426 E(VDW )=505.031 E(ELEC)=-17277.942 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=21.458 | | 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 626658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6086.008 E(kin)=5045.719 temperature=351.776 | | Etotal =-11131.728 grad(E)=29.272 E(BOND)=1775.082 E(ANGL)=1425.437 | | E(DIHE)=2254.865 E(IMPR)=331.839 E(VDW )=524.045 E(ELEC)=-17474.860 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=21.885 | | 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)=-5903.794 E(kin)=5084.291 temperature=354.465 | | Etotal =-10988.086 grad(E)=29.495 E(BOND)=1750.598 E(ANGL)=1480.819 | | E(DIHE)=2254.798 E(IMPR)=361.259 E(VDW )=495.016 E(ELEC)=-17367.379 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=25.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.539 E(kin)=53.124 temperature=3.704 | | Etotal =134.677 grad(E)=0.335 E(BOND)=35.936 E(ANGL)=48.798 | | E(DIHE)=7.211 E(IMPR)=26.986 E(VDW )=51.773 E(ELEC)=84.493 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=2.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6014.819 E(kin)=5056.089 temperature=352.499 | | Etotal =-11070.908 grad(E)=29.320 E(BOND)=1768.627 E(ANGL)=1404.690 | | E(DIHE)=2277.862 E(IMPR)=320.692 E(VDW )=519.889 E(ELEC)=-17404.976 | | E(HARM)=0.000 E(CDIH)=15.120 E(NCS )=0.000 E(NOE )=27.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6103.139 E(kin)=5010.730 temperature=349.337 | | Etotal =-11113.869 grad(E)=29.222 E(BOND)=1728.696 E(ANGL)=1440.094 | | E(DIHE)=2266.886 E(IMPR)=333.087 E(VDW )=549.986 E(ELEC)=-17470.305 | | E(HARM)=0.000 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=26.156 | | 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)=34.747 E(kin)=38.168 temperature=2.661 | | Etotal =56.943 grad(E)=0.193 E(BOND)=32.368 E(ANGL)=24.456 | | E(DIHE)=9.634 E(IMPR)=11.287 E(VDW )=17.604 E(ELEC)=40.593 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=3.474 | | 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)=-6003.466 E(kin)=5047.511 temperature=351.901 | | Etotal =-11050.977 grad(E)=29.359 E(BOND)=1739.647 E(ANGL)=1460.457 | | E(DIHE)=2260.842 E(IMPR)=347.173 E(VDW )=522.501 E(ELEC)=-17418.842 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=26.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.576 E(kin)=59.095 temperature=4.120 | | Etotal =121.019 grad(E)=0.306 E(BOND)=35.909 E(ANGL)=43.638 | | E(DIHE)=10.437 E(IMPR)=25.025 E(VDW )=47.440 E(ELEC)=83.916 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=2.924 | | 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 627634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6111.771 E(kin)=5017.522 temperature=349.810 | | Etotal =-11129.293 grad(E)=29.361 E(BOND)=1729.450 E(ANGL)=1453.732 | | E(DIHE)=2276.796 E(IMPR)=347.813 E(VDW )=501.675 E(ELEC)=-17478.126 | | E(HARM)=0.000 E(CDIH)=11.683 E(NCS )=0.000 E(NOE )=27.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6063.816 E(kin)=5032.090 temperature=350.826 | | Etotal =-11095.906 grad(E)=29.302 E(BOND)=1724.938 E(ANGL)=1461.829 | | E(DIHE)=2269.881 E(IMPR)=337.056 E(VDW )=466.626 E(ELEC)=-17395.878 | | E(HARM)=0.000 E(CDIH)=12.624 E(NCS )=0.000 E(NOE )=27.017 | | 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)=23.005 E(kin)=33.740 temperature=2.352 | | Etotal =37.841 grad(E)=0.125 E(BOND)=31.327 E(ANGL)=33.073 | | E(DIHE)=7.708 E(IMPR)=11.852 E(VDW )=24.121 E(ELEC)=40.187 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=2.824 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6023.583 E(kin)=5042.370 temperature=351.543 | | Etotal =-11065.953 grad(E)=29.340 E(BOND)=1734.744 E(ANGL)=1460.914 | | E(DIHE)=2263.855 E(IMPR)=343.801 E(VDW )=503.876 E(ELEC)=-17411.187 | | E(HARM)=0.000 E(CDIH)=11.690 E(NCS )=0.000 E(NOE )=26.354 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.265 E(kin)=52.540 temperature=3.663 | | Etotal =103.390 grad(E)=0.261 E(BOND)=35.140 E(ANGL)=40.430 | | E(DIHE)=10.516 E(IMPR)=22.069 E(VDW )=48.868 E(ELEC)=73.144 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6187.991 E(kin)=5042.251 temperature=351.535 | | Etotal =-11230.242 grad(E)=29.192 E(BOND)=1725.982 E(ANGL)=1423.912 | | E(DIHE)=2252.270 E(IMPR)=346.105 E(VDW )=632.917 E(ELEC)=-17639.618 | | E(HARM)=0.000 E(CDIH)=12.999 E(NCS )=0.000 E(NOE )=15.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6127.560 E(kin)=5029.823 temperature=350.668 | | Etotal =-11157.383 grad(E)=29.264 E(BOND)=1739.316 E(ANGL)=1453.244 | | E(DIHE)=2263.865 E(IMPR)=341.916 E(VDW )=567.654 E(ELEC)=-17560.620 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=23.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.967 E(kin)=32.415 temperature=2.260 | | Etotal =52.255 grad(E)=0.208 E(BOND)=28.115 E(ANGL)=25.942 | | E(DIHE)=8.330 E(IMPR)=14.492 E(VDW )=32.331 E(ELEC)=58.168 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6049.577 E(kin)=5039.234 temperature=351.324 | | Etotal =-11088.811 grad(E)=29.321 E(BOND)=1735.887 E(ANGL)=1458.997 | | E(DIHE)=2263.858 E(IMPR)=343.329 E(VDW )=519.821 E(ELEC)=-17448.546 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=25.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.069 E(kin)=48.606 temperature=3.389 | | Etotal =101.327 grad(E)=0.251 E(BOND)=33.580 E(ANGL)=37.486 | | E(DIHE)=10.014 E(IMPR)=20.456 E(VDW )=53.058 E(ELEC)=95.107 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : -0.01830 0.01102 -0.01855 ang. mom. [amu A/ps] : -77469.32885 -54783.58028 75084.29837 kin. ener. [Kcal/mol] : 0.23003 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6385.582 E(kin)=4688.705 temperature=326.886 | | Etotal =-11074.286 grad(E)=29.280 E(BOND)=1698.560 E(ANGL)=1468.847 | | E(DIHE)=2252.270 E(IMPR)=484.547 E(VDW )=632.917 E(ELEC)=-17639.618 | | E(HARM)=0.000 E(CDIH)=12.999 E(NCS )=0.000 E(NOE )=15.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6813.150 E(kin)=4689.404 temperature=326.935 | | Etotal =-11502.554 grad(E)=28.230 E(BOND)=1666.667 E(ANGL)=1352.814 | | E(DIHE)=2267.244 E(IMPR)=272.888 E(VDW )=543.551 E(ELEC)=-17645.928 | | E(HARM)=0.000 E(CDIH)=15.569 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6678.635 E(kin)=4713.760 temperature=328.633 | | Etotal =-11392.396 grad(E)=28.259 E(BOND)=1656.457 E(ANGL)=1357.149 | | E(DIHE)=2263.764 E(IMPR)=329.935 E(VDW )=558.263 E(ELEC)=-17594.525 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=22.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.654 E(kin)=49.323 temperature=3.439 | | Etotal =84.986 grad(E)=0.234 E(BOND)=27.086 E(ANGL)=42.521 | | E(DIHE)=10.752 E(IMPR)=43.391 E(VDW )=28.280 E(ELEC)=30.992 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6898.740 E(kin)=4702.835 temperature=327.871 | | Etotal =-11601.575 grad(E)=27.856 E(BOND)=1654.527 E(ANGL)=1292.590 | | E(DIHE)=2262.310 E(IMPR)=282.859 E(VDW )=580.361 E(ELEC)=-17709.678 | | E(HARM)=0.000 E(CDIH)=13.100 E(NCS )=0.000 E(NOE )=22.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6859.764 E(kin)=4671.877 temperature=325.713 | | Etotal =-11531.641 grad(E)=28.022 E(BOND)=1642.546 E(ANGL)=1318.640 | | E(DIHE)=2269.116 E(IMPR)=290.828 E(VDW )=563.681 E(ELEC)=-17652.235 | | E(HARM)=0.000 E(CDIH)=11.281 E(NCS )=0.000 E(NOE )=24.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.789 E(kin)=36.525 temperature=2.546 | | Etotal =55.296 grad(E)=0.200 E(BOND)=26.839 E(ANGL)=27.376 | | E(DIHE)=4.964 E(IMPR)=7.295 E(VDW )=24.363 E(ELEC)=51.516 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=1.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6769.200 E(kin)=4692.819 temperature=327.173 | | Etotal =-11462.018 grad(E)=28.141 E(BOND)=1649.501 E(ANGL)=1337.894 | | E(DIHE)=2266.440 E(IMPR)=310.382 E(VDW )=560.972 E(ELEC)=-17623.380 | | E(HARM)=0.000 E(CDIH)=12.477 E(NCS )=0.000 E(NOE )=23.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.891 E(kin)=48.187 temperature=3.359 | | Etotal =99.938 grad(E)=0.248 E(BOND)=27.845 E(ANGL)=40.614 | | E(DIHE)=8.791 E(IMPR)=36.747 E(VDW )=26.533 E(ELEC)=51.379 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=3.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6942.179 E(kin)=4631.057 temperature=322.867 | | Etotal =-11573.236 grad(E)=27.627 E(BOND)=1658.599 E(ANGL)=1317.299 | | E(DIHE)=2275.583 E(IMPR)=281.437 E(VDW )=635.871 E(ELEC)=-17782.678 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=29.314 | | 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)=-6917.427 E(kin)=4664.388 temperature=325.191 | | Etotal =-11581.815 grad(E)=27.949 E(BOND)=1633.378 E(ANGL)=1306.086 | | E(DIHE)=2271.225 E(IMPR)=290.191 E(VDW )=575.018 E(ELEC)=-17695.420 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=26.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.045 E(kin)=35.990 temperature=2.509 | | Etotal =40.100 grad(E)=0.343 E(BOND)=27.056 E(ANGL)=23.133 | | E(DIHE)=8.405 E(IMPR)=8.886 E(VDW )=20.006 E(ELEC)=35.209 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=2.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6818.609 E(kin)=4683.342 temperature=326.512 | | Etotal =-11501.951 grad(E)=28.077 E(BOND)=1644.127 E(ANGL)=1327.292 | | E(DIHE)=2268.035 E(IMPR)=303.651 E(VDW )=565.654 E(ELEC)=-17647.393 | | E(HARM)=0.000 E(CDIH)=12.161 E(NCS )=0.000 E(NOE )=24.524 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.776 E(kin)=46.469 temperature=3.240 | | Etotal =101.900 grad(E)=0.297 E(BOND)=28.613 E(ANGL)=38.767 | | E(DIHE)=8.953 E(IMPR)=31.893 E(VDW )=25.428 E(ELEC)=57.675 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=3.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6894.225 E(kin)=4677.968 temperature=326.138 | | Etotal =-11572.193 grad(E)=27.840 E(BOND)=1666.197 E(ANGL)=1290.836 | | E(DIHE)=2250.794 E(IMPR)=319.205 E(VDW )=571.801 E(ELEC)=-17714.382 | | E(HARM)=0.000 E(CDIH)=14.012 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6952.717 E(kin)=4657.569 temperature=324.715 | | Etotal =-11610.286 grad(E)=27.867 E(BOND)=1630.879 E(ANGL)=1310.337 | | E(DIHE)=2247.998 E(IMPR)=305.911 E(VDW )=626.553 E(ELEC)=-17768.104 | | E(HARM)=0.000 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=25.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.539 E(kin)=40.736 temperature=2.840 | | Etotal =56.810 grad(E)=0.383 E(BOND)=27.204 E(ANGL)=33.489 | | E(DIHE)=8.157 E(IMPR)=16.012 E(VDW )=29.531 E(ELEC)=58.689 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=3.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6852.136 E(kin)=4676.899 temperature=326.063 | | Etotal =-11529.035 grad(E)=28.024 E(BOND)=1640.815 E(ANGL)=1323.053 | | E(DIHE)=2263.026 E(IMPR)=304.216 E(VDW )=580.879 E(ELEC)=-17677.571 | | E(HARM)=0.000 E(CDIH)=11.807 E(NCS )=0.000 E(NOE )=24.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.028 E(kin)=46.464 temperature=3.239 | | Etotal =103.900 grad(E)=0.333 E(BOND)=28.843 E(ANGL)=38.229 | | E(DIHE)=12.330 E(IMPR)=28.773 E(VDW )=37.394 E(ELEC)=78.025 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=3.681 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00313 -0.05052 -0.02392 ang. mom. [amu A/ps] : -4284.56352 194079.07947 31325.29579 kin. ener. [Kcal/mol] : 0.90119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7163.649 E(kin)=4270.728 temperature=297.746 | | Etotal =-11434.376 grad(E)=28.070 E(BOND)=1637.743 E(ANGL)=1331.788 | | E(DIHE)=2250.794 E(IMPR)=444.523 E(VDW )=571.801 E(ELEC)=-17714.382 | | E(HARM)=0.000 E(CDIH)=14.012 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 | ------------------------------------------------------------------------------- NBONDS: found 636093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7705.371 E(kin)=4250.472 temperature=296.333 | | Etotal =-11955.843 grad(E)=27.148 E(BOND)=1553.999 E(ANGL)=1268.790 | | E(DIHE)=2264.103 E(IMPR)=288.685 E(VDW )=609.232 E(ELEC)=-17972.612 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=24.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7493.770 E(kin)=4368.514 temperature=304.563 | | Etotal =-11862.284 grad(E)=27.221 E(BOND)=1562.905 E(ANGL)=1260.358 | | E(DIHE)=2255.524 E(IMPR)=315.050 E(VDW )=605.263 E(ELEC)=-17898.711 | | E(HARM)=0.000 E(CDIH)=11.032 E(NCS )=0.000 E(NOE )=26.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.984 E(kin)=46.562 temperature=3.246 | | Etotal =155.733 grad(E)=0.301 E(BOND)=28.170 E(ANGL)=39.329 | | E(DIHE)=6.703 E(IMPR)=31.734 E(VDW )=21.169 E(ELEC)=92.529 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=2.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7805.620 E(kin)=4274.114 temperature=297.982 | | Etotal =-12079.734 grad(E)=27.085 E(BOND)=1579.512 E(ANGL)=1243.286 | | E(DIHE)=2273.250 E(IMPR)=250.170 E(VDW )=581.715 E(ELEC)=-18045.047 | | E(HARM)=0.000 E(CDIH)=14.758 E(NCS )=0.000 E(NOE )=22.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7742.790 E(kin)=4316.725 temperature=300.952 | | Etotal =-12059.515 grad(E)=26.881 E(BOND)=1533.422 E(ANGL)=1228.711 | | E(DIHE)=2266.862 E(IMPR)=279.681 E(VDW )=598.262 E(ELEC)=-18005.058 | | E(HARM)=0.000 E(CDIH)=11.669 E(NCS )=0.000 E(NOE )=26.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.231 E(kin)=23.709 temperature=1.653 | | Etotal =47.430 grad(E)=0.218 E(BOND)=20.077 E(ANGL)=19.707 | | E(DIHE)=4.787 E(IMPR)=14.871 E(VDW )=15.459 E(ELEC)=42.096 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=5.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7618.280 E(kin)=4342.620 temperature=302.758 | | Etotal =-11960.900 grad(E)=27.051 E(BOND)=1548.163 E(ANGL)=1244.535 | | E(DIHE)=2261.193 E(IMPR)=297.366 E(VDW )=601.762 E(ELEC)=-17951.885 | | E(HARM)=0.000 E(CDIH)=11.351 E(NCS )=0.000 E(NOE )=26.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.193 E(kin)=45.117 temperature=3.145 | | Etotal =151.579 grad(E)=0.313 E(BOND)=28.560 E(ANGL)=34.899 | | E(DIHE)=8.128 E(IMPR)=30.444 E(VDW )=18.863 E(ELEC)=89.411 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=4.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7814.682 E(kin)=4269.628 temperature=297.669 | | Etotal =-12084.309 grad(E)=26.745 E(BOND)=1541.789 E(ANGL)=1218.127 | | E(DIHE)=2261.943 E(IMPR)=287.633 E(VDW )=605.734 E(ELEC)=-18044.243 | | E(HARM)=0.000 E(CDIH)=19.657 E(NCS )=0.000 E(NOE )=25.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7800.581 E(kin)=4303.521 temperature=300.032 | | Etotal =-12104.102 grad(E)=26.746 E(BOND)=1532.445 E(ANGL)=1211.487 | | E(DIHE)=2269.192 E(IMPR)=277.299 E(VDW )=609.985 E(ELEC)=-18043.617 | | E(HARM)=0.000 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=26.344 | | 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)=12.940 E(kin)=28.468 temperature=1.985 | | Etotal =30.717 grad(E)=0.285 E(BOND)=23.194 E(ANGL)=25.683 | | E(DIHE)=4.982 E(IMPR)=11.019 E(VDW )=10.883 E(ELEC)=17.065 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7679.047 E(kin)=4329.587 temperature=301.849 | | Etotal =-12008.634 grad(E)=26.949 E(BOND)=1542.924 E(ANGL)=1233.519 | | E(DIHE)=2263.859 E(IMPR)=290.677 E(VDW )=604.503 E(ELEC)=-17982.462 | | E(HARM)=0.000 E(CDIH)=11.821 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 150 steps ----------------------- | E(kin)+E(total)=170.550 E(kin)=44.350 temperature=3.092 | | Etotal =142.088 grad(E)=0.336 E(BOND)=27.892 E(ANGL)=35.700 | | E(DIHE)=8.157 E(IMPR)=27.347 E(VDW )=17.080 E(ELEC)=85.420 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=4.202 | | 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 640691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7792.939 E(kin)=4323.364 temperature=301.415 | | Etotal =-12116.303 grad(E)=26.703 E(BOND)=1570.415 E(ANGL)=1228.420 | | E(DIHE)=2264.402 E(IMPR)=282.487 E(VDW )=638.476 E(ELEC)=-18133.911 | | E(HARM)=0.000 E(CDIH)=14.477 E(NCS )=0.000 E(NOE )=18.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7784.482 E(kin)=4301.261 temperature=299.874 | | Etotal =-12085.743 grad(E)=26.769 E(BOND)=1534.247 E(ANGL)=1204.197 | | E(DIHE)=2267.174 E(IMPR)=294.357 E(VDW )=614.327 E(ELEC)=-18034.779 | | E(HARM)=0.000 E(CDIH)=14.184 E(NCS )=0.000 E(NOE )=20.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.803 E(kin)=25.978 temperature=1.811 | | Etotal =26.667 grad(E)=0.169 E(BOND)=30.111 E(ANGL)=22.070 | | E(DIHE)=4.034 E(IMPR)=9.821 E(VDW )=17.075 E(ELEC)=52.963 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7705.406 E(kin)=4322.505 temperature=301.355 | | Etotal =-12027.911 grad(E)=26.904 E(BOND)=1540.755 E(ANGL)=1226.188 | | E(DIHE)=2264.688 E(IMPR)=291.597 E(VDW )=606.959 E(ELEC)=-17995.541 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=25.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.773 E(kin)=42.360 temperature=2.953 | | Etotal =128.197 grad(E)=0.313 E(BOND)=28.710 E(ANGL)=35.198 | | E(DIHE)=7.485 E(IMPR)=24.239 E(VDW )=17.600 E(ELEC)=81.773 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=4.826 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : -0.05147 0.00917 0.01359 ang. mom. [amu A/ps] : -23477.12075 96956.08908 -19636.26077 kin. ener. [Kcal/mol] : 0.83897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7951.739 E(kin)=4059.389 temperature=283.012 | | Etotal =-12011.128 grad(E)=27.036 E(BOND)=1543.748 E(ANGL)=1267.785 | | E(DIHE)=2264.402 E(IMPR)=374.963 E(VDW )=638.476 E(ELEC)=-18133.911 | | E(HARM)=0.000 E(CDIH)=14.477 E(NCS )=0.000 E(NOE )=18.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8492.534 E(kin)=3979.334 temperature=277.430 | | Etotal =-12471.868 grad(E)=26.417 E(BOND)=1445.265 E(ANGL)=1138.214 | | E(DIHE)=2259.179 E(IMPR)=279.856 E(VDW )=667.400 E(ELEC)=-18298.555 | | E(HARM)=0.000 E(CDIH)=9.836 E(NCS )=0.000 E(NOE )=26.937 | | 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)=-8302.317 E(kin)=4010.026 temperature=279.570 | | Etotal =-12312.343 grad(E)=26.447 E(BOND)=1496.358 E(ANGL)=1172.788 | | E(DIHE)=2269.316 E(IMPR)=288.170 E(VDW )=604.366 E(ELEC)=-18177.813 | | E(HARM)=0.000 E(CDIH)=12.817 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.597 E(kin)=43.969 temperature=3.065 | | Etotal =119.688 grad(E)=0.361 E(BOND)=31.286 E(ANGL)=41.121 | | E(DIHE)=6.802 E(IMPR)=18.086 E(VDW )=31.716 E(ELEC)=72.243 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=2.371 | | 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 643217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8656.214 E(kin)=3911.415 temperature=272.695 | | Etotal =-12567.629 grad(E)=26.068 E(BOND)=1469.171 E(ANGL)=1125.339 | | E(DIHE)=2282.865 E(IMPR)=274.514 E(VDW )=832.968 E(ELEC)=-18591.966 | | E(HARM)=0.000 E(CDIH)=11.718 E(NCS )=0.000 E(NOE )=27.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8565.464 E(kin)=3962.609 temperature=276.264 | | Etotal =-12528.073 grad(E)=26.030 E(BOND)=1480.501 E(ANGL)=1132.932 | | E(DIHE)=2268.910 E(IMPR)=265.472 E(VDW )=729.600 E(ELEC)=-18441.488 | | E(HARM)=0.000 E(CDIH)=10.538 E(NCS )=0.000 E(NOE )=25.462 | | 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)=43.810 E(kin)=26.276 temperature=1.832 | | Etotal =53.750 grad(E)=0.202 E(BOND)=32.991 E(ANGL)=16.239 | | E(DIHE)=6.864 E(IMPR)=10.777 E(VDW )=56.734 E(ELEC)=97.816 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=4.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8433.890 E(kin)=3986.318 temperature=277.917 | | Etotal =-12420.208 grad(E)=26.239 E(BOND)=1488.429 E(ANGL)=1152.860 | | E(DIHE)=2269.113 E(IMPR)=276.821 E(VDW )=666.983 E(ELEC)=-18309.650 | | E(HARM)=0.000 E(CDIH)=11.678 E(NCS )=0.000 E(NOE )=23.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.078 E(kin)=43.289 temperature=3.018 | | Etotal =142.274 grad(E)=0.359 E(BOND)=33.113 E(ANGL)=37.073 | | E(DIHE)=6.836 E(IMPR)=18.720 E(VDW )=77.674 E(ELEC)=157.399 | | E(HARM)=0.000 E(CDIH)=2.713 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 | ------------------------------------------------------------------------------- NBONDS: found 643904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8631.060 E(kin)=3936.728 temperature=274.460 | | Etotal =-12567.788 grad(E)=25.939 E(BOND)=1476.032 E(ANGL)=1150.635 | | E(DIHE)=2252.580 E(IMPR)=245.069 E(VDW )=765.146 E(ELEC)=-18488.556 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=23.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8649.333 E(kin)=3942.040 temperature=274.830 | | Etotal =-12591.373 grad(E)=25.888 E(BOND)=1469.606 E(ANGL)=1142.509 | | E(DIHE)=2260.731 E(IMPR)=255.120 E(VDW )=780.827 E(ELEC)=-18534.217 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=23.187 | | 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)=17.945 E(kin)=27.087 temperature=1.888 | | Etotal =30.977 grad(E)=0.166 E(BOND)=28.202 E(ANGL)=15.755 | | E(DIHE)=5.241 E(IMPR)=13.547 E(VDW )=41.723 E(ELEC)=51.249 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=2.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8505.705 E(kin)=3971.558 temperature=276.888 | | Etotal =-12477.263 grad(E)=26.122 E(BOND)=1482.155 E(ANGL)=1149.409 | | E(DIHE)=2266.319 E(IMPR)=269.587 E(VDW )=704.931 E(ELEC)=-18384.506 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=23.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.674 E(kin)=43.927 temperature=3.062 | | Etotal =142.566 grad(E)=0.350 E(BOND)=32.785 E(ANGL)=31.982 | | E(DIHE)=7.478 E(IMPR)=19.986 E(VDW )=86.501 E(ELEC)=169.111 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=3.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8654.502 E(kin)=3969.637 temperature=276.754 | | Etotal =-12624.139 grad(E)=25.947 E(BOND)=1489.075 E(ANGL)=1135.387 | | E(DIHE)=2274.356 E(IMPR)=257.969 E(VDW )=696.354 E(ELEC)=-18515.101 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=28.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8663.900 E(kin)=3948.373 temperature=275.272 | | Etotal =-12612.273 grad(E)=25.836 E(BOND)=1464.795 E(ANGL)=1125.469 | | E(DIHE)=2263.815 E(IMPR)=264.819 E(VDW )=691.188 E(ELEC)=-18462.175 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=27.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.074 E(kin)=27.679 temperature=1.930 | | Etotal =28.654 grad(E)=0.120 E(BOND)=21.565 E(ANGL)=15.703 | | E(DIHE)=8.000 E(IMPR)=11.127 E(VDW )=34.656 E(ELEC)=37.028 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8545.253 E(kin)=3965.762 temperature=276.484 | | Etotal =-12511.016 grad(E)=26.050 E(BOND)=1477.815 E(ANGL)=1143.424 | | E(DIHE)=2265.693 E(IMPR)=268.395 E(VDW )=701.495 E(ELEC)=-18403.923 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=24.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.545 E(kin)=41.707 temperature=2.908 | | Etotal =137.356 grad(E)=0.333 E(BOND)=31.287 E(ANGL)=30.598 | | E(DIHE)=7.689 E(IMPR)=18.298 E(VDW )=77.120 E(ELEC)=151.403 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.02715 -0.00525 -0.01813 ang. mom. [amu A/ps] : 24246.44059 -92996.47059 -12368.47062 kin. ener. [Kcal/mol] : 0.31442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8906.393 E(kin)=3620.705 temperature=252.427 | | Etotal =-12527.098 grad(E)=26.495 E(BOND)=1465.900 E(ANGL)=1172.823 | | E(DIHE)=2274.356 E(IMPR)=340.749 E(VDW )=696.354 E(ELEC)=-18515.101 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=28.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9400.800 E(kin)=3584.471 temperature=249.901 | | Etotal =-12985.271 grad(E)=24.934 E(BOND)=1407.696 E(ANGL)=1011.853 | | E(DIHE)=2253.150 E(IMPR)=252.481 E(VDW )=800.298 E(ELEC)=-18743.840 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=24.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9243.267 E(kin)=3644.555 temperature=254.090 | | Etotal =-12887.822 grad(E)=25.406 E(BOND)=1419.559 E(ANGL)=1047.743 | | E(DIHE)=2259.744 E(IMPR)=255.812 E(VDW )=713.267 E(ELEC)=-18625.071 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=29.390 | | 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)=160.109 E(kin)=49.328 temperature=3.439 | | Etotal =128.108 grad(E)=0.364 E(BOND)=25.407 E(ANGL)=37.816 | | E(DIHE)=9.010 E(IMPR)=18.602 E(VDW )=36.938 E(ELEC)=81.547 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=2.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9520.511 E(kin)=3564.090 temperature=248.480 | | Etotal =-13084.600 grad(E)=25.018 E(BOND)=1424.989 E(ANGL)=1027.190 | | E(DIHE)=2259.494 E(IMPR)=225.064 E(VDW )=812.867 E(ELEC)=-18869.127 | | E(HARM)=0.000 E(CDIH)=7.901 E(NCS )=0.000 E(NOE )=27.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9449.883 E(kin)=3600.583 temperature=251.025 | | Etotal =-13050.465 grad(E)=25.054 E(BOND)=1396.466 E(ANGL)=1026.818 | | E(DIHE)=2252.224 E(IMPR)=242.239 E(VDW )=817.754 E(ELEC)=-18823.478 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=27.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.762 E(kin)=20.543 temperature=1.432 | | Etotal =47.748 grad(E)=0.219 E(BOND)=21.334 E(ANGL)=16.901 | | E(DIHE)=5.899 E(IMPR)=8.177 E(VDW )=13.132 E(ELEC)=33.368 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=2.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9346.575 E(kin)=3622.569 temperature=252.557 | | Etotal =-12969.144 grad(E)=25.230 E(BOND)=1408.013 E(ANGL)=1037.281 | | E(DIHE)=2255.984 E(IMPR)=249.026 E(VDW )=765.510 E(ELEC)=-18724.275 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=28.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.083 E(kin)=43.715 temperature=3.048 | | Etotal =126.329 grad(E)=0.348 E(BOND)=26.147 E(ANGL)=31.102 | | E(DIHE)=8.492 E(IMPR)=15.890 E(VDW )=59.142 E(ELEC)=117.145 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=2.821 | | 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 645961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9521.723 E(kin)=3643.927 temperature=254.047 | | Etotal =-13165.650 grad(E)=24.663 E(BOND)=1356.878 E(ANGL)=1015.278 | | E(DIHE)=2253.173 E(IMPR)=227.461 E(VDW )=775.114 E(ELEC)=-18825.144 | | E(HARM)=0.000 E(CDIH)=8.771 E(NCS )=0.000 E(NOE )=22.818 | | 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)=-9493.489 E(kin)=3588.123 temperature=250.156 | | Etotal =-13081.613 grad(E)=24.924 E(BOND)=1389.524 E(ANGL)=1017.189 | | E(DIHE)=2250.947 E(IMPR)=242.857 E(VDW )=781.593 E(ELEC)=-18798.769 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=25.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.158 E(kin)=26.153 temperature=1.823 | | Etotal =30.538 grad(E)=0.133 E(BOND)=22.180 E(ANGL)=18.014 | | E(DIHE)=5.926 E(IMPR)=10.644 E(VDW )=41.854 E(ELEC)=46.204 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9395.546 E(kin)=3611.087 temperature=251.757 | | Etotal =-13006.633 grad(E)=25.128 E(BOND)=1401.850 E(ANGL)=1030.583 | | E(DIHE)=2254.305 E(IMPR)=246.969 E(VDW )=770.871 E(ELEC)=-18749.106 | | E(HARM)=0.000 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=27.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.343 E(kin)=42.020 temperature=2.930 | | Etotal =117.308 grad(E)=0.328 E(BOND)=26.377 E(ANGL)=29.030 | | E(DIHE)=8.089 E(IMPR)=14.648 E(VDW )=54.528 E(ELEC)=105.325 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9623.122 E(kin)=3617.439 temperature=252.200 | | Etotal =-13240.561 grad(E)=24.670 E(BOND)=1367.816 E(ANGL)=982.924 | | E(DIHE)=2251.960 E(IMPR)=243.684 E(VDW )=844.789 E(ELEC)=-18967.861 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=24.669 | | 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)=-9572.251 E(kin)=3598.015 temperature=250.846 | | Etotal =-13170.266 grad(E)=24.762 E(BOND)=1387.044 E(ANGL)=1021.130 | | E(DIHE)=2259.257 E(IMPR)=241.497 E(VDW )=824.493 E(ELEC)=-18937.793 | | E(HARM)=0.000 E(CDIH)=9.701 E(NCS )=0.000 E(NOE )=24.405 | | 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)=22.118 E(kin)=17.006 temperature=1.186 | | Etotal =31.171 grad(E)=0.150 E(BOND)=16.927 E(ANGL)=22.872 | | E(DIHE)=4.860 E(IMPR)=10.386 E(VDW )=18.213 E(ELEC)=34.443 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=1.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9439.722 E(kin)=3607.819 temperature=251.529 | | Etotal =-13047.542 grad(E)=25.036 E(BOND)=1398.148 E(ANGL)=1028.220 | | E(DIHE)=2255.543 E(IMPR)=245.601 E(VDW )=784.277 E(ELEC)=-18796.278 | | E(HARM)=0.000 E(CDIH)=10.160 E(NCS )=0.000 E(NOE )=26.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.717 E(kin)=37.796 temperature=2.635 | | Etotal =124.837 grad(E)=0.334 E(BOND)=25.190 E(ANGL)=27.921 | | E(DIHE)=7.718 E(IMPR)=13.911 E(VDW )=53.404 E(ELEC)=123.662 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=3.454 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.02106 -0.05837 0.02961 ang. mom. [amu A/ps] : 34055.41396 -11010.77165 41662.62833 kin. ener. [Kcal/mol] : 1.35917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9949.779 E(kin)=3201.038 temperature=223.169 | | Etotal =-13150.817 grad(E)=25.485 E(BOND)=1346.220 E(ANGL)=1016.654 | | E(DIHE)=2251.960 E(IMPR)=321.292 E(VDW )=844.789 E(ELEC)=-18967.861 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=24.669 | | 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 648158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10301.082 E(kin)=3201.124 temperature=223.175 | | Etotal =-13502.205 grad(E)=24.713 E(BOND)=1337.801 E(ANGL)=991.915 | | E(DIHE)=2260.865 E(IMPR)=240.780 E(VDW )=800.477 E(ELEC)=-19167.047 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=22.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10147.668 E(kin)=3269.906 temperature=227.971 | | Etotal =-13417.573 grad(E)=24.813 E(BOND)=1339.448 E(ANGL)=973.630 | | E(DIHE)=2261.162 E(IMPR)=246.159 E(VDW )=783.535 E(ELEC)=-19058.454 | | E(HARM)=0.000 E(CDIH)=10.994 E(NCS )=0.000 E(NOE )=25.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.203 E(kin)=26.323 temperature=1.835 | | Etotal =110.085 grad(E)=0.259 E(BOND)=24.151 E(ANGL)=29.251 | | E(DIHE)=4.095 E(IMPR)=12.314 E(VDW )=29.321 E(ELEC)=63.300 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=2.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10289.203 E(kin)=3194.528 temperature=222.715 | | Etotal =-13483.731 grad(E)=24.904 E(BOND)=1325.327 E(ANGL)=994.990 | | E(DIHE)=2254.600 E(IMPR)=236.996 E(VDW )=810.292 E(ELEC)=-19148.596 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=27.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10314.664 E(kin)=3225.927 temperature=224.904 | | Etotal =-13540.591 grad(E)=24.470 E(BOND)=1320.985 E(ANGL)=943.959 | | E(DIHE)=2253.385 E(IMPR)=230.642 E(VDW )=791.567 E(ELEC)=-19115.060 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=24.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.350 E(kin)=22.642 temperature=1.579 | | Etotal =26.173 grad(E)=0.218 E(BOND)=19.100 E(ANGL)=20.963 | | E(DIHE)=5.093 E(IMPR)=7.651 E(VDW )=21.181 E(ELEC)=22.007 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=4.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10231.166 E(kin)=3247.917 temperature=226.438 | | Etotal =-13479.082 grad(E)=24.641 E(BOND)=1330.216 E(ANGL)=958.794 | | E(DIHE)=2257.273 E(IMPR)=238.401 E(VDW )=787.551 E(ELEC)=-19086.757 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=25.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.020 E(kin)=32.959 temperature=2.298 | | Etotal =100.922 grad(E)=0.294 E(BOND)=23.649 E(ANGL)=29.455 | | E(DIHE)=6.039 E(IMPR)=12.856 E(VDW )=25.890 E(ELEC)=55.197 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=3.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10355.959 E(kin)=3210.482 temperature=223.828 | | Etotal =-13566.441 grad(E)=24.350 E(BOND)=1298.316 E(ANGL)=965.045 | | E(DIHE)=2250.977 E(IMPR)=228.902 E(VDW )=776.102 E(ELEC)=-19130.176 | | E(HARM)=0.000 E(CDIH)=13.001 E(NCS )=0.000 E(NOE )=31.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10365.552 E(kin)=3235.158 temperature=225.548 | | Etotal =-13600.710 grad(E)=24.351 E(BOND)=1317.099 E(ANGL)=941.400 | | E(DIHE)=2254.950 E(IMPR)=231.212 E(VDW )=779.542 E(ELEC)=-19164.455 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=29.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.095 E(kin)=28.017 temperature=1.953 | | Etotal =35.038 grad(E)=0.224 E(BOND)=17.642 E(ANGL)=14.729 | | E(DIHE)=4.636 E(IMPR)=7.844 E(VDW )=32.248 E(ELEC)=34.479 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=2.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10275.961 E(kin)=3243.664 temperature=226.141 | | Etotal =-13519.625 grad(E)=24.544 E(BOND)=1325.844 E(ANGL)=952.996 | | E(DIHE)=2256.499 E(IMPR)=236.005 E(VDW )=784.881 E(ELEC)=-19112.656 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=26.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.965 E(kin)=31.969 temperature=2.229 | | Etotal =102.405 grad(E)=0.305 E(BOND)=22.690 E(ANGL)=26.795 | | E(DIHE)=5.717 E(IMPR)=11.924 E(VDW )=28.421 E(ELEC)=61.392 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10404.633 E(kin)=3242.836 temperature=226.083 | | Etotal =-13647.469 grad(E)=24.643 E(BOND)=1278.335 E(ANGL)=965.650 | | E(DIHE)=2262.614 E(IMPR)=233.429 E(VDW )=864.371 E(ELEC)=-19290.206 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=30.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10374.144 E(kin)=3235.221 temperature=225.552 | | Etotal =-13609.365 grad(E)=24.337 E(BOND)=1319.654 E(ANGL)=936.133 | | E(DIHE)=2265.771 E(IMPR)=228.817 E(VDW )=838.577 E(ELEC)=-19237.371 | | E(HARM)=0.000 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=28.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.261 E(kin)=21.259 temperature=1.482 | | Etotal =28.225 grad(E)=0.208 E(BOND)=23.567 E(ANGL)=17.932 | | E(DIHE)=5.176 E(IMPR)=10.225 E(VDW )=30.182 E(ELEC)=43.314 | | E(HARM)=0.000 E(CDIH)=2.559 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10300.507 E(kin)=3241.553 temperature=225.994 | | Etotal =-13542.060 grad(E)=24.492 E(BOND)=1324.296 E(ANGL)=948.780 | | E(DIHE)=2258.817 E(IMPR)=234.208 E(VDW )=798.305 E(ELEC)=-19143.835 | | E(HARM)=0.000 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=27.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.990 E(kin)=29.881 temperature=2.083 | | Etotal =97.848 grad(E)=0.298 E(BOND)=23.068 E(ANGL)=25.926 | | E(DIHE)=6.879 E(IMPR)=11.936 E(VDW )=37.070 E(ELEC)=78.816 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=3.960 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.03507 0.02621 0.01443 ang. mom. [amu A/ps] : 66474.83090 -69342.10483 13051.89751 kin. ener. [Kcal/mol] : 0.61095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10730.159 E(kin)=2886.766 temperature=201.259 | | Etotal =-13616.925 grad(E)=24.840 E(BOND)=1259.975 E(ANGL)=997.278 | | E(DIHE)=2262.614 E(IMPR)=250.704 E(VDW )=864.371 E(ELEC)=-19290.206 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=30.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11114.424 E(kin)=2858.746 temperature=199.305 | | Etotal =-13973.170 grad(E)=23.422 E(BOND)=1283.640 E(ANGL)=885.783 | | E(DIHE)=2268.618 E(IMPR)=227.141 E(VDW )=852.134 E(ELEC)=-19523.328 | | E(HARM)=0.000 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=21.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10982.966 E(kin)=2914.641 temperature=203.202 | | Etotal =-13897.606 grad(E)=23.624 E(BOND)=1259.637 E(ANGL)=884.141 | | E(DIHE)=2267.167 E(IMPR)=221.912 E(VDW )=854.331 E(ELEC)=-19420.785 | | E(HARM)=0.000 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=26.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.375 E(kin)=35.983 temperature=2.509 | | Etotal =94.483 grad(E)=0.394 E(BOND)=30.136 E(ANGL)=29.242 | | E(DIHE)=3.169 E(IMPR)=9.063 E(VDW )=10.476 E(ELEC)=59.128 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=3.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11205.850 E(kin)=2844.890 temperature=198.339 | | Etotal =-14050.739 grad(E)=23.444 E(BOND)=1271.150 E(ANGL)=885.975 | | E(DIHE)=2252.332 E(IMPR)=214.792 E(VDW )=807.589 E(ELEC)=-19518.575 | | E(HARM)=0.000 E(CDIH)=12.629 E(NCS )=0.000 E(NOE )=23.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11157.265 E(kin)=2879.786 temperature=200.772 | | Etotal =-14037.051 grad(E)=23.261 E(BOND)=1239.612 E(ANGL)=862.850 | | E(DIHE)=2259.324 E(IMPR)=217.720 E(VDW )=836.206 E(ELEC)=-19489.532 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=28.649 | | 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)=21.676 E(kin)=20.565 temperature=1.434 | | Etotal =29.135 grad(E)=0.184 E(BOND)=28.623 E(ANGL)=13.732 | | E(DIHE)=6.361 E(IMPR)=7.975 E(VDW )=27.420 E(ELEC)=30.623 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=3.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11070.115 E(kin)=2897.213 temperature=201.987 | | Etotal =-13967.328 grad(E)=23.443 E(BOND)=1249.625 E(ANGL)=873.496 | | E(DIHE)=2263.246 E(IMPR)=219.816 E(VDW )=845.269 E(ELEC)=-19455.159 | | E(HARM)=0.000 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=27.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.837 E(kin)=34.097 temperature=2.377 | | Etotal =98.738 grad(E)=0.357 E(BOND)=31.048 E(ANGL)=25.202 | | E(DIHE)=6.374 E(IMPR)=8.790 E(VDW )=22.648 E(ELEC)=58.296 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=3.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11234.591 E(kin)=2876.703 temperature=200.557 | | Etotal =-14111.294 grad(E)=23.054 E(BOND)=1264.442 E(ANGL)=875.883 | | E(DIHE)=2258.915 E(IMPR)=200.653 E(VDW )=876.082 E(ELEC)=-19618.074 | | E(HARM)=0.000 E(CDIH)=9.103 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11229.831 E(kin)=2872.317 temperature=200.252 | | Etotal =-14102.147 grad(E)=23.101 E(BOND)=1231.566 E(ANGL)=862.790 | | E(DIHE)=2245.480 E(IMPR)=208.989 E(VDW )=884.304 E(ELEC)=-19568.183 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=23.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.571 E(kin)=18.658 temperature=1.301 | | Etotal =18.511 grad(E)=0.159 E(BOND)=29.106 E(ANGL)=12.727 | | E(DIHE)=4.769 E(IMPR)=8.321 E(VDW )=28.998 E(ELEC)=34.571 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11123.354 E(kin)=2888.914 temperature=201.409 | | Etotal =-14012.268 grad(E)=23.329 E(BOND)=1243.605 E(ANGL)=869.927 | | E(DIHE)=2257.324 E(IMPR)=216.207 E(VDW )=858.280 E(ELEC)=-19492.833 | | E(HARM)=0.000 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=26.164 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.289 E(kin)=32.075 temperature=2.236 | | Etotal =103.212 grad(E)=0.345 E(BOND)=31.584 E(ANGL)=22.425 | | E(DIHE)=10.237 E(IMPR)=10.032 E(VDW )=30.998 E(ELEC)=74.181 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=4.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11244.408 E(kin)=2881.361 temperature=200.882 | | Etotal =-14125.769 grad(E)=23.233 E(BOND)=1258.958 E(ANGL)=857.737 | | E(DIHE)=2238.916 E(IMPR)=224.086 E(VDW )=959.231 E(ELEC)=-19694.034 | | E(HARM)=0.000 E(CDIH)=7.132 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11250.950 E(kin)=2870.588 temperature=200.131 | | Etotal =-14121.539 grad(E)=23.024 E(BOND)=1234.137 E(ANGL)=859.687 | | E(DIHE)=2248.337 E(IMPR)=208.609 E(VDW )=914.845 E(ELEC)=-19622.271 | | E(HARM)=0.000 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=26.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.672 E(kin)=18.537 temperature=1.292 | | Etotal =17.801 grad(E)=0.186 E(BOND)=26.134 E(ANGL)=16.294 | | E(DIHE)=6.101 E(IMPR)=10.355 E(VDW )=32.553 E(ELEC)=46.125 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=2.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11155.253 E(kin)=2884.333 temperature=201.089 | | Etotal =-14039.586 grad(E)=23.253 E(BOND)=1241.238 E(ANGL)=867.367 | | E(DIHE)=2255.077 E(IMPR)=214.307 E(VDW )=872.422 E(ELEC)=-19525.193 | | E(HARM)=0.000 E(CDIH)=9.038 E(NCS )=0.000 E(NOE )=26.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.035 E(kin)=30.340 temperature=2.115 | | Etotal =101.526 grad(E)=0.340 E(BOND)=30.589 E(ANGL)=21.522 | | E(DIHE)=10.151 E(IMPR)=10.635 E(VDW )=39.818 E(ELEC)=88.320 | | E(HARM)=0.000 E(CDIH)=2.316 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : -0.03676 -0.01489 -0.00381 ang. mom. [amu A/ps] : -11387.15314 -72846.28634 25244.35490 kin. ener. [Kcal/mol] : 0.45648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11586.733 E(kin)=2519.038 temperature=175.622 | | Etotal =-14105.771 grad(E)=23.309 E(BOND)=1240.747 E(ANGL)=889.158 | | E(DIHE)=2238.916 E(IMPR)=230.874 E(VDW )=959.231 E(ELEC)=-19694.034 | | E(HARM)=0.000 E(CDIH)=7.132 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 | ------------------------------------------------------------------------------- NBONDS: found 657676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11982.728 E(kin)=2546.780 temperature=177.556 | | Etotal =-14529.508 grad(E)=21.714 E(BOND)=1134.318 E(ANGL)=768.426 | | E(DIHE)=2244.502 E(IMPR)=190.384 E(VDW )=887.565 E(ELEC)=-19792.214 | | E(HARM)=0.000 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=27.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11815.710 E(kin)=2558.722 temperature=178.388 | | Etotal =-14374.431 grad(E)=22.091 E(BOND)=1166.020 E(ANGL)=796.704 | | E(DIHE)=2239.344 E(IMPR)=200.070 E(VDW )=959.214 E(ELEC)=-19768.915 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=24.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.813 E(kin)=25.782 temperature=1.797 | | Etotal =103.850 grad(E)=0.350 E(BOND)=31.714 E(ANGL)=22.834 | | E(DIHE)=3.339 E(IMPR)=13.099 E(VDW )=26.502 E(ELEC)=46.920 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=3.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12057.897 E(kin)=2493.080 temperature=173.812 | | Etotal =-14550.978 grad(E)=21.947 E(BOND)=1205.449 E(ANGL)=764.548 | | E(DIHE)=2242.320 E(IMPR)=188.735 E(VDW )=997.996 E(ELEC)=-19980.169 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=21.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12031.195 E(kin)=2518.231 temperature=175.565 | | Etotal =-14549.425 grad(E)=21.658 E(BOND)=1144.817 E(ANGL)=768.401 | | E(DIHE)=2245.217 E(IMPR)=192.382 E(VDW )=957.975 E(ELEC)=-19887.964 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=21.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.414 E(kin)=18.971 temperature=1.323 | | Etotal =21.872 grad(E)=0.161 E(BOND)=29.487 E(ANGL)=16.100 | | E(DIHE)=3.244 E(IMPR)=7.094 E(VDW )=64.841 E(ELEC)=77.017 | | E(HARM)=0.000 E(CDIH)=1.382 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)=-11923.452 E(kin)=2538.476 temperature=176.977 | | Etotal =-14461.928 grad(E)=21.875 E(BOND)=1155.419 E(ANGL)=782.553 | | E(DIHE)=2242.281 E(IMPR)=196.226 E(VDW )=958.594 E(ELEC)=-19828.439 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=22.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.981 E(kin)=30.367 temperature=2.117 | | Etotal =115.271 grad(E)=0.348 E(BOND)=32.404 E(ANGL)=24.301 | | E(DIHE)=4.411 E(IMPR)=11.213 E(VDW )=49.536 E(ELEC)=87.234 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=3.227 | | 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 659714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12127.229 E(kin)=2512.876 temperature=175.192 | | Etotal =-14640.105 grad(E)=21.281 E(BOND)=1160.878 E(ANGL)=760.657 | | E(DIHE)=2249.722 E(IMPR)=199.126 E(VDW )=1031.229 E(ELEC)=-20071.851 | | E(HARM)=0.000 E(CDIH)=8.191 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12097.305 E(kin)=2518.398 temperature=175.577 | | Etotal =-14615.702 grad(E)=21.482 E(BOND)=1145.129 E(ANGL)=758.954 | | E(DIHE)=2250.001 E(IMPR)=190.267 E(VDW )=1041.762 E(ELEC)=-20035.588 | | E(HARM)=0.000 E(CDIH)=8.598 E(NCS )=0.000 E(NOE )=25.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.036 E(kin)=20.906 temperature=1.458 | | Etotal =23.296 grad(E)=0.204 E(BOND)=22.788 E(ANGL)=10.203 | | E(DIHE)=7.880 E(IMPR)=7.063 E(VDW )=20.076 E(ELEC)=42.700 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=2.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11981.403 E(kin)=2531.783 temperature=176.510 | | Etotal =-14513.186 grad(E)=21.744 E(BOND)=1151.989 E(ANGL)=774.687 | | E(DIHE)=2244.854 E(IMPR)=194.240 E(VDW )=986.317 E(ELEC)=-19897.489 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=23.639 | | 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)=137.655 E(kin)=29.156 temperature=2.033 | | Etotal =119.557 grad(E)=0.359 E(BOND)=29.944 E(ANGL)=23.498 | | E(DIHE)=6.850 E(IMPR)=10.408 E(VDW )=57.509 E(ELEC)=123.356 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=3.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12115.038 E(kin)=2483.138 temperature=173.119 | | Etotal =-14598.176 grad(E)=21.700 E(BOND)=1161.984 E(ANGL)=775.136 | | E(DIHE)=2235.120 E(IMPR)=197.954 E(VDW )=1035.814 E(ELEC)=-20033.073 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=24.572 | | 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)=-12140.778 E(kin)=2508.563 temperature=174.891 | | Etotal =-14649.341 grad(E)=21.354 E(BOND)=1133.474 E(ANGL)=753.663 | | E(DIHE)=2247.507 E(IMPR)=190.441 E(VDW )=1010.941 E(ELEC)=-20019.788 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=26.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.220 E(kin)=17.470 temperature=1.218 | | Etotal =22.927 grad(E)=0.212 E(BOND)=23.084 E(ANGL)=11.364 | | E(DIHE)=5.905 E(IMPR)=7.583 E(VDW )=14.970 E(ELEC)=19.915 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=3.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12021.247 E(kin)=2525.978 temperature=176.106 | | Etotal =-14547.225 grad(E)=21.646 E(BOND)=1147.360 E(ANGL)=769.431 | | E(DIHE)=2245.517 E(IMPR)=193.290 E(VDW )=992.473 E(ELEC)=-19928.064 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=24.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.905 E(kin)=28.547 temperature=1.990 | | Etotal =119.698 grad(E)=0.369 E(BOND)=29.495 E(ANGL)=23.006 | | E(DIHE)=6.725 E(IMPR)=9.916 E(VDW )=51.480 E(ELEC)=119.650 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=3.615 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : -0.01163 0.03835 -0.00057 ang. mom. [amu A/ps] : 136131.84496 -2648.80815 -17100.66332 kin. ener. [Kcal/mol] : 0.46184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12399.571 E(kin)=2172.211 temperature=151.442 | | Etotal =-14571.782 grad(E)=21.845 E(BOND)=1153.079 E(ANGL)=804.182 | | E(DIHE)=2235.120 E(IMPR)=204.208 E(VDW )=1035.814 E(ELEC)=-20033.073 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=24.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12832.625 E(kin)=2165.726 temperature=150.990 | | Etotal =-14998.351 grad(E)=20.188 E(BOND)=1110.850 E(ANGL)=673.049 | | E(DIHE)=2246.336 E(IMPR)=164.956 E(VDW )=985.657 E(ELEC)=-20209.489 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=24.108 | | 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)=-12690.677 E(kin)=2203.663 temperature=153.634 | | Etotal =-14894.340 grad(E)=20.315 E(BOND)=1084.746 E(ANGL)=692.035 | | E(DIHE)=2241.982 E(IMPR)=177.582 E(VDW )=957.961 E(ELEC)=-20081.778 | | E(HARM)=0.000 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=25.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.748 E(kin)=37.938 temperature=2.645 | | Etotal =104.778 grad(E)=0.416 E(BOND)=26.286 E(ANGL)=28.605 | | E(DIHE)=3.749 E(IMPR)=11.750 E(VDW )=28.979 E(ELEC)=59.055 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12914.972 E(kin)=2144.094 temperature=149.481 | | Etotal =-15059.066 grad(E)=19.982 E(BOND)=1112.174 E(ANGL)=676.708 | | E(DIHE)=2243.945 E(IMPR)=174.594 E(VDW )=1058.496 E(ELEC)=-20348.695 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=17.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12888.523 E(kin)=2161.202 temperature=150.674 | | Etotal =-15049.725 grad(E)=19.839 E(BOND)=1069.020 E(ANGL)=665.923 | | E(DIHE)=2249.739 E(IMPR)=171.956 E(VDW )=1036.352 E(ELEC)=-20272.721 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=21.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.495 E(kin)=18.461 temperature=1.287 | | Etotal =20.359 grad(E)=0.198 E(BOND)=22.960 E(ANGL)=11.627 | | E(DIHE)=6.614 E(IMPR)=5.727 E(VDW )=14.801 E(ELEC)=32.771 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=2.407 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12789.600 E(kin)=2182.432 temperature=152.154 | | Etotal =-14972.032 grad(E)=20.077 E(BOND)=1076.883 E(ANGL)=678.979 | | E(DIHE)=2245.860 E(IMPR)=174.769 E(VDW )=997.156 E(ELEC)=-20177.250 | | E(HARM)=0.000 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=23.828 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.065 E(kin)=36.616 temperature=2.553 | | Etotal =108.317 grad(E)=0.403 E(BOND)=25.902 E(ANGL)=25.440 | | E(DIHE)=6.628 E(IMPR)=9.662 E(VDW )=45.451 E(ELEC)=106.750 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12935.341 E(kin)=2156.686 temperature=150.359 | | Etotal =-15092.027 grad(E)=19.659 E(BOND)=1082.097 E(ANGL)=655.052 | | E(DIHE)=2239.475 E(IMPR)=167.690 E(VDW )=1145.243 E(ELEC)=-20418.968 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=27.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12926.788 E(kin)=2153.856 temperature=150.162 | | Etotal =-15080.644 grad(E)=19.769 E(BOND)=1065.143 E(ANGL)=670.610 | | E(DIHE)=2241.804 E(IMPR)=169.872 E(VDW )=1082.217 E(ELEC)=-20339.325 | | E(HARM)=0.000 E(CDIH)=8.417 E(NCS )=0.000 E(NOE )=20.618 | | 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)=8.605 E(kin)=13.810 temperature=0.963 | | Etotal =14.820 grad(E)=0.115 E(BOND)=24.833 E(ANGL)=8.540 | | E(DIHE)=3.822 E(IMPR)=8.645 E(VDW )=23.507 E(ELEC)=34.823 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=4.229 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12835.329 E(kin)=2172.907 temperature=151.490 | | Etotal =-15008.236 grad(E)=19.975 E(BOND)=1072.970 E(ANGL)=676.189 | | E(DIHE)=2244.508 E(IMPR)=173.137 E(VDW )=1025.510 E(ELEC)=-20231.275 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=22.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.350 E(kin)=33.747 temperature=2.353 | | Etotal =102.550 grad(E)=0.366 E(BOND)=26.143 E(ANGL)=21.710 | | E(DIHE)=6.150 E(IMPR)=9.616 E(VDW )=56.296 E(ELEC)=117.638 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=3.794 | | 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 663432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12951.837 E(kin)=2161.172 temperature=150.672 | | Etotal =-15113.009 grad(E)=19.495 E(BOND)=1092.757 E(ANGL)=657.554 | | E(DIHE)=2240.800 E(IMPR)=171.998 E(VDW )=1076.542 E(ELEC)=-20386.039 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=23.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12952.749 E(kin)=2153.443 temperature=150.133 | | Etotal =-15106.192 grad(E)=19.694 E(BOND)=1062.004 E(ANGL)=659.223 | | E(DIHE)=2237.340 E(IMPR)=171.016 E(VDW )=1124.723 E(ELEC)=-20393.233 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=24.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.023 E(kin)=11.025 temperature=0.769 | | Etotal =12.032 grad(E)=0.103 E(BOND)=26.213 E(ANGL)=11.374 | | E(DIHE)=3.644 E(IMPR)=6.054 E(VDW )=19.384 E(ELEC)=21.100 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=1.111 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12864.684 E(kin)=2168.041 temperature=151.151 | | Etotal =-15032.725 grad(E)=19.904 E(BOND)=1070.228 E(ANGL)=671.948 | | E(DIHE)=2242.716 E(IMPR)=172.607 E(VDW )=1050.313 E(ELEC)=-20271.764 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=23.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.102 E(kin)=30.912 temperature=2.155 | | Etotal =98.603 grad(E)=0.343 E(BOND)=26.588 E(ANGL)=20.972 | | E(DIHE)=6.428 E(IMPR)=8.909 E(VDW )=65.700 E(ELEC)=124.131 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=3.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00323 -0.03224 -0.00062 ang. mom. [amu A/ps] : -17103.56850-184832.77679 6842.03267 kin. ener. [Kcal/mol] : 0.30188 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13279.353 E(kin)=1803.742 temperature=125.753 | | Etotal =-15083.095 grad(E)=19.680 E(BOND)=1092.757 E(ANGL)=683.502 | | E(DIHE)=2240.800 E(IMPR)=175.965 E(VDW )=1076.542 E(ELEC)=-20386.039 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=23.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13693.380 E(kin)=1805.701 temperature=125.889 | | Etotal =-15499.081 grad(E)=17.994 E(BOND)=1001.546 E(ANGL)=593.026 | | E(DIHE)=2232.909 E(IMPR)=141.836 E(VDW )=1168.356 E(ELEC)=-20668.077 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=24.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13525.186 E(kin)=1843.107 temperature=128.497 | | Etotal =-15368.293 grad(E)=18.531 E(BOND)=995.727 E(ANGL)=617.458 | | E(DIHE)=2234.117 E(IMPR)=150.746 E(VDW )=1100.816 E(ELEC)=-20497.465 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=22.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.417 E(kin)=23.663 temperature=1.650 | | Etotal =107.045 grad(E)=0.371 E(BOND)=24.553 E(ANGL)=21.429 | | E(DIHE)=6.252 E(IMPR)=9.026 E(VDW )=44.456 E(ELEC)=105.208 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13730.346 E(kin)=1807.755 temperature=126.033 | | Etotal =-15538.101 grad(E)=17.757 E(BOND)=1004.365 E(ANGL)=575.646 | | E(DIHE)=2227.916 E(IMPR)=147.231 E(VDW )=1160.282 E(ELEC)=-20683.757 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=23.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13704.474 E(kin)=1797.272 temperature=125.302 | | Etotal =-15501.746 grad(E)=18.112 E(BOND)=978.824 E(ANGL)=591.697 | | E(DIHE)=2233.349 E(IMPR)=145.612 E(VDW )=1170.964 E(ELEC)=-20653.177 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=23.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.546 E(kin)=15.192 temperature=1.059 | | Etotal =19.756 grad(E)=0.218 E(BOND)=24.916 E(ANGL)=10.175 | | E(DIHE)=3.711 E(IMPR)=6.015 E(VDW )=18.269 E(ELEC)=21.643 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=2.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13614.830 E(kin)=1820.189 temperature=126.900 | | Etotal =-15435.019 grad(E)=18.321 E(BOND)=987.276 E(ANGL)=604.577 | | E(DIHE)=2233.733 E(IMPR)=148.179 E(VDW )=1135.890 E(ELEC)=-20575.321 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=22.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.330 E(kin)=30.341 temperature=2.115 | | Etotal =101.867 grad(E)=0.369 E(BOND)=26.139 E(ANGL)=21.149 | | E(DIHE)=5.155 E(IMPR)=8.088 E(VDW )=48.839 E(ELEC)=108.766 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=1.940 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13761.786 E(kin)=1790.844 temperature=124.854 | | Etotal =-15552.630 grad(E)=17.948 E(BOND)=1003.814 E(ANGL)=582.669 | | E(DIHE)=2250.748 E(IMPR)=143.865 E(VDW )=1094.012 E(ELEC)=-20658.077 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=22.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13748.297 E(kin)=1796.547 temperature=125.251 | | Etotal =-15544.844 grad(E)=18.012 E(BOND)=976.803 E(ANGL)=581.070 | | E(DIHE)=2240.310 E(IMPR)=146.925 E(VDW )=1172.018 E(ELEC)=-20692.981 | | E(HARM)=0.000 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=22.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.224 E(kin)=12.028 temperature=0.839 | | Etotal =14.106 grad(E)=0.190 E(BOND)=22.034 E(ANGL)=10.710 | | E(DIHE)=8.496 E(IMPR)=3.315 E(VDW )=33.624 E(ELEC)=33.701 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=0.757 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13659.319 E(kin)=1812.309 temperature=126.350 | | Etotal =-15471.628 grad(E)=18.218 E(BOND)=983.785 E(ANGL)=596.741 | | E(DIHE)=2235.925 E(IMPR)=147.761 E(VDW )=1147.933 E(ELEC)=-20614.541 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=22.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.244 E(kin)=28.039 temperature=1.955 | | Etotal =98.309 grad(E)=0.353 E(BOND)=25.332 E(ANGL)=21.429 | | E(DIHE)=7.169 E(IMPR)=6.901 E(VDW )=47.509 E(ELEC)=106.498 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=1.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13744.217 E(kin)=1770.861 temperature=123.460 | | Etotal =-15515.078 grad(E)=18.293 E(BOND)=1003.754 E(ANGL)=601.238 | | E(DIHE)=2236.456 E(IMPR)=150.917 E(VDW )=1088.396 E(ELEC)=-20622.362 | | E(HARM)=0.000 E(CDIH)=5.432 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13753.267 E(kin)=1790.972 temperature=124.863 | | Etotal =-15544.239 grad(E)=17.992 E(BOND)=971.013 E(ANGL)=580.564 | | E(DIHE)=2247.134 E(IMPR)=148.644 E(VDW )=1096.775 E(ELEC)=-20618.625 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=23.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.249 E(kin)=11.543 temperature=0.805 | | Etotal =13.035 grad(E)=0.194 E(BOND)=24.547 E(ANGL)=15.338 | | E(DIHE)=5.317 E(IMPR)=7.148 E(VDW )=12.357 E(ELEC)=29.520 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=1.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13682.806 E(kin)=1806.974 temperature=125.978 | | Etotal =-15489.781 grad(E)=18.161 E(BOND)=980.592 E(ANGL)=592.697 | | E(DIHE)=2238.728 E(IMPR)=147.982 E(VDW )=1135.143 E(ELEC)=-20615.562 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=22.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.829 E(kin)=26.614 temperature=1.855 | | Etotal =90.992 grad(E)=0.335 E(BOND)=25.739 E(ANGL)=21.267 | | E(DIHE)=8.317 E(IMPR)=6.974 E(VDW )=47.135 E(ELEC)=93.420 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=1.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00774 0.00092 0.03153 ang. mom. [amu A/ps] : 75904.53811 22617.19292 63580.10394 kin. ener. [Kcal/mol] : 0.30328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14051.752 E(kin)=1443.433 temperature=100.633 | | Etotal =-15495.186 grad(E)=18.408 E(BOND)=1003.754 E(ANGL)=621.130 | | E(DIHE)=2236.456 E(IMPR)=150.917 E(VDW )=1088.396 E(ELEC)=-20622.362 | | E(HARM)=0.000 E(CDIH)=5.432 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 | ------------------------------------------------------------------------------- NBONDS: found 669888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14473.756 E(kin)=1450.979 temperature=101.159 | | Etotal =-15924.735 grad(E)=16.284 E(BOND)=924.049 E(ANGL)=535.368 | | E(DIHE)=2230.509 E(IMPR)=126.795 E(VDW )=1154.251 E(ELEC)=-20926.943 | | E(HARM)=0.000 E(CDIH)=9.783 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14317.647 E(kin)=1485.390 temperature=103.558 | | Etotal =-15803.038 grad(E)=16.737 E(BOND)=914.086 E(ANGL)=537.366 | | E(DIHE)=2236.266 E(IMPR)=136.091 E(VDW )=1110.926 E(ELEC)=-20766.197 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=21.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.111 E(kin)=29.205 temperature=2.036 | | Etotal =110.449 grad(E)=0.467 E(BOND)=23.426 E(ANGL)=26.339 | | E(DIHE)=2.528 E(IMPR)=5.023 E(VDW )=22.810 E(ELEC)=101.249 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=1.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14530.608 E(kin)=1425.502 temperature=99.383 | | Etotal =-15956.110 grad(E)=16.451 E(BOND)=927.256 E(ANGL)=494.706 | | E(DIHE)=2241.589 E(IMPR)=124.476 E(VDW )=1203.399 E(ELEC)=-20974.000 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=19.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14511.854 E(kin)=1440.931 temperature=100.459 | | Etotal =-15952.786 grad(E)=16.242 E(BOND)=900.066 E(ANGL)=514.287 | | E(DIHE)=2236.012 E(IMPR)=127.889 E(VDW )=1205.713 E(ELEC)=-20969.625 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=24.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.303 E(kin)=9.864 temperature=0.688 | | Etotal =17.841 grad(E)=0.193 E(BOND)=20.048 E(ANGL)=12.503 | | E(DIHE)=4.305 E(IMPR)=4.588 E(VDW )=17.393 E(ELEC)=32.268 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=1.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14414.751 E(kin)=1463.161 temperature=102.008 | | Etotal =-15877.912 grad(E)=16.490 E(BOND)=907.076 E(ANGL)=525.826 | | E(DIHE)=2236.139 E(IMPR)=131.990 E(VDW )=1158.319 E(ELEC)=-20867.911 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=22.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.877 E(kin)=31.133 temperature=2.171 | | Etotal =108.925 grad(E)=0.435 E(BOND)=22.902 E(ANGL)=23.626 | | E(DIHE)=3.533 E(IMPR)=6.321 E(VDW )=51.551 E(ELEC)=126.460 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=2.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14524.642 E(kin)=1450.262 temperature=101.109 | | Etotal =-15974.904 grad(E)=15.939 E(BOND)=899.995 E(ANGL)=503.507 | | E(DIHE)=2231.858 E(IMPR)=123.112 E(VDW )=1194.148 E(ELEC)=-20959.986 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=24.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14525.500 E(kin)=1433.581 temperature=99.946 | | Etotal =-15959.081 grad(E)=16.218 E(BOND)=897.111 E(ANGL)=512.769 | | E(DIHE)=2239.101 E(IMPR)=125.364 E(VDW )=1204.247 E(ELEC)=-20968.977 | | E(HARM)=0.000 E(CDIH)=8.224 E(NCS )=0.000 E(NOE )=23.080 | | 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)=4.777 E(kin)=9.535 temperature=0.665 | | Etotal =10.082 grad(E)=0.153 E(BOND)=17.495 E(ANGL)=8.741 | | E(DIHE)=4.368 E(IMPR)=3.406 E(VDW )=10.640 E(ELEC)=18.283 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=2.244 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14451.667 E(kin)=1453.301 temperature=101.321 | | Etotal =-15904.968 grad(E)=16.399 E(BOND)=903.754 E(ANGL)=521.474 | | E(DIHE)=2237.126 E(IMPR)=129.781 E(VDW )=1173.629 E(ELEC)=-20901.600 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=22.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.906 E(kin)=29.511 temperature=2.057 | | Etotal =96.994 grad(E)=0.387 E(BOND)=21.766 E(ANGL)=20.868 | | E(DIHE)=4.078 E(IMPR)=6.345 E(VDW )=47.730 E(ELEC)=114.204 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14533.414 E(kin)=1436.762 temperature=100.168 | | Etotal =-15970.176 grad(E)=16.077 E(BOND)=902.795 E(ANGL)=524.775 | | E(DIHE)=2226.797 E(IMPR)=128.255 E(VDW )=1173.555 E(ELEC)=-20958.389 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=23.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14529.560 E(kin)=1435.164 temperature=100.056 | | Etotal =-15964.724 grad(E)=16.236 E(BOND)=896.358 E(ANGL)=519.383 | | E(DIHE)=2227.649 E(IMPR)=131.642 E(VDW )=1167.014 E(ELEC)=-20937.920 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=23.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.561 E(kin)=7.850 temperature=0.547 | | Etotal =9.511 grad(E)=0.166 E(BOND)=17.066 E(ANGL)=9.353 | | E(DIHE)=3.342 E(IMPR)=3.820 E(VDW )=26.783 E(ELEC)=25.662 | | E(HARM)=0.000 E(CDIH)=1.348 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14471.140 E(kin)=1448.767 temperature=101.005 | | Etotal =-15919.907 grad(E)=16.358 E(BOND)=901.905 E(ANGL)=520.951 | | E(DIHE)=2234.757 E(IMPR)=130.247 E(VDW )=1171.975 E(ELEC)=-20910.680 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=23.003 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.865 E(kin)=27.024 temperature=1.884 | | Etotal =88.023 grad(E)=0.353 E(BOND)=20.938 E(ANGL)=18.689 | | E(DIHE)=5.666 E(IMPR)=5.873 E(VDW )=43.545 E(ELEC)=100.965 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=2.159 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : -0.00209 -0.00548 -0.00748 ang. mom. [amu A/ps] : -82902.18169 -48926.00604 69614.69350 kin. ener. [Kcal/mol] : 0.02597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14883.776 E(kin)=1086.401 temperature=75.741 | | Etotal =-15970.176 grad(E)=16.077 E(BOND)=902.795 E(ANGL)=524.775 | | E(DIHE)=2226.797 E(IMPR)=128.255 E(VDW )=1173.555 E(ELEC)=-20958.389 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=23.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15277.737 E(kin)=1089.562 temperature=75.962 | | Etotal =-16367.299 grad(E)=14.063 E(BOND)=817.873 E(ANGL)=440.453 | | E(DIHE)=2225.538 E(IMPR)=106.537 E(VDW )=1224.834 E(ELEC)=-21213.679 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=23.566 | | 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)=-15129.452 E(kin)=1123.586 temperature=78.334 | | Etotal =-16253.038 grad(E)=14.496 E(BOND)=827.678 E(ANGL)=463.710 | | E(DIHE)=2223.159 E(IMPR)=114.561 E(VDW )=1172.951 E(ELEC)=-21086.481 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=24.195 | | 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)=120.193 E(kin)=24.753 temperature=1.726 | | Etotal =100.582 grad(E)=0.431 E(BOND)=16.270 E(ANGL)=23.401 | | E(DIHE)=1.971 E(IMPR)=6.141 E(VDW )=31.110 E(ELEC)=89.037 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15315.314 E(kin)=1083.338 temperature=75.528 | | Etotal =-16398.652 grad(E)=13.918 E(BOND)=825.582 E(ANGL)=417.009 | | E(DIHE)=2230.211 E(IMPR)=103.421 E(VDW )=1263.005 E(ELEC)=-21267.230 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=22.517 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15296.524 E(kin)=1080.190 temperature=75.308 | | Etotal =-16376.713 grad(E)=13.971 E(BOND)=811.149 E(ANGL)=438.807 | | E(DIHE)=2231.595 E(IMPR)=105.675 E(VDW )=1264.923 E(ELEC)=-21258.638 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=22.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.126 E(kin)=10.889 temperature=0.759 | | Etotal =13.775 grad(E)=0.153 E(BOND)=11.376 E(ANGL)=10.709 | | E(DIHE)=3.476 E(IMPR)=3.430 E(VDW )=13.565 E(ELEC)=18.197 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15212.988 E(kin)=1101.888 temperature=76.821 | | Etotal =-16314.876 grad(E)=14.234 E(BOND)=819.414 E(ANGL)=451.259 | | E(DIHE)=2227.377 E(IMPR)=110.118 E(VDW )=1218.937 E(ELEC)=-21172.559 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=23.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.308 E(kin)=28.922 temperature=2.016 | | Etotal =94.748 grad(E)=0.416 E(BOND)=16.290 E(ANGL)=22.050 | | E(DIHE)=5.077 E(IMPR)=6.669 E(VDW )=51.871 E(ELEC)=107.419 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15320.654 E(kin)=1075.703 temperature=74.996 | | Etotal =-16396.357 grad(E)=13.787 E(BOND)=812.479 E(ANGL)=430.750 | | E(DIHE)=2227.757 E(IMPR)=104.059 E(VDW )=1255.212 E(ELEC)=-21257.894 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=22.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15321.420 E(kin)=1075.982 temperature=75.015 | | Etotal =-16397.401 grad(E)=13.899 E(BOND)=809.063 E(ANGL)=435.683 | | E(DIHE)=2227.802 E(IMPR)=103.796 E(VDW )=1256.104 E(ELEC)=-21260.579 | | E(HARM)=0.000 E(CDIH)=7.743 E(NCS )=0.000 E(NOE )=22.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.835 E(kin)=7.691 temperature=0.536 | | Etotal =7.910 grad(E)=0.141 E(BOND)=12.085 E(ANGL)=6.533 | | E(DIHE)=2.097 E(IMPR)=2.374 E(VDW )=4.433 E(ELEC)=9.526 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=1.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15249.132 E(kin)=1093.252 temperature=76.219 | | Etotal =-16342.384 grad(E)=14.122 E(BOND)=815.963 E(ANGL)=446.067 | | E(DIHE)=2227.519 E(IMPR)=108.011 E(VDW )=1231.326 E(ELEC)=-21201.899 | | E(HARM)=0.000 E(CDIH)=7.386 E(NCS )=0.000 E(NOE )=23.243 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.023 E(kin)=26.954 temperature=1.879 | | Etotal =86.713 grad(E)=0.384 E(BOND)=15.792 E(ANGL)=19.806 | | E(DIHE)=4.323 E(IMPR)=6.357 E(VDW )=45.905 E(ELEC)=97.183 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.020 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15276.482 E(kin)=1077.486 temperature=75.120 | | Etotal =-16353.968 grad(E)=14.144 E(BOND)=820.487 E(ANGL)=431.984 | | E(DIHE)=2231.584 E(IMPR)=117.266 E(VDW )=1220.292 E(ELEC)=-21203.687 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=20.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15303.552 E(kin)=1070.669 temperature=74.645 | | Etotal =-16374.221 grad(E)=13.966 E(BOND)=806.534 E(ANGL)=430.930 | | E(DIHE)=2231.727 E(IMPR)=109.546 E(VDW )=1223.166 E(ELEC)=-21205.643 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=22.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.700 E(kin)=6.843 temperature=0.477 | | Etotal =16.434 grad(E)=0.114 E(BOND)=11.122 E(ANGL)=7.337 | | E(DIHE)=2.581 E(IMPR)=3.587 E(VDW )=13.985 E(ELEC)=29.436 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=1.164 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15262.737 E(kin)=1087.607 temperature=75.826 | | Etotal =-16350.343 grad(E)=14.083 E(BOND)=813.606 E(ANGL)=442.283 | | E(DIHE)=2228.571 E(IMPR)=108.394 E(VDW )=1229.286 E(ELEC)=-21202.835 | | E(HARM)=0.000 E(CDIH)=7.326 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.392 E(kin)=25.538 temperature=1.780 | | Etotal =76.791 grad(E)=0.344 E(BOND)=15.318 E(ANGL)=18.725 | | E(DIHE)=4.359 E(IMPR)=5.828 E(VDW )=40.520 E(ELEC)=85.455 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : -0.00126 -0.01342 -0.01196 ang. mom. [amu A/ps] : -74454.12643 58357.37811 33347.88418 kin. ener. [Kcal/mol] : 0.09338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15655.921 E(kin)=698.047 temperature=48.666 | | Etotal =-16353.968 grad(E)=14.144 E(BOND)=820.487 E(ANGL)=431.984 | | E(DIHE)=2231.584 E(IMPR)=117.266 E(VDW )=1220.292 E(ELEC)=-21203.687 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=20.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16038.004 E(kin)=741.090 temperature=51.667 | | Etotal =-16779.094 grad(E)=11.330 E(BOND)=735.685 E(ANGL)=359.428 | | E(DIHE)=2223.258 E(IMPR)=86.625 E(VDW )=1266.871 E(ELEC)=-21480.165 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=21.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15895.787 E(kin)=764.173 temperature=53.276 | | Etotal =-16659.960 grad(E)=11.910 E(BOND)=735.530 E(ANGL)=370.646 | | E(DIHE)=2227.125 E(IMPR)=95.561 E(VDW )=1201.025 E(ELEC)=-21317.809 | | E(HARM)=0.000 E(CDIH)=6.473 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.733 E(kin)=26.590 temperature=1.854 | | Etotal =99.567 grad(E)=0.563 E(BOND)=13.994 E(ANGL)=16.435 | | E(DIHE)=4.000 E(IMPR)=5.375 E(VDW )=36.818 E(ELEC)=96.378 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=1.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16087.561 E(kin)=724.749 temperature=50.528 | | Etotal =-16812.310 grad(E)=11.086 E(BOND)=728.133 E(ANGL)=345.963 | | E(DIHE)=2221.735 E(IMPR)=87.275 E(VDW )=1333.934 E(ELEC)=-21556.465 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=20.562 | | 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)=-16071.606 E(kin)=722.701 temperature=50.385 | | Etotal =-16794.307 grad(E)=11.268 E(BOND)=721.687 E(ANGL)=351.177 | | E(DIHE)=2225.489 E(IMPR)=87.547 E(VDW )=1306.750 E(ELEC)=-21515.718 | | E(HARM)=0.000 E(CDIH)=6.958 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.969 E(kin)=10.366 temperature=0.723 | | Etotal =13.162 grad(E)=0.242 E(BOND)=11.994 E(ANGL)=8.179 | | E(DIHE)=2.543 E(IMPR)=3.747 E(VDW )=27.057 E(ELEC)=34.637 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=1.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15983.697 E(kin)=743.437 temperature=51.831 | | Etotal =-16727.134 grad(E)=11.589 E(BOND)=728.608 E(ANGL)=360.911 | | E(DIHE)=2226.307 E(IMPR)=91.554 E(VDW )=1253.887 E(ELEC)=-21416.763 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=21.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.854 E(kin)=28.935 temperature=2.017 | | Etotal =97.753 grad(E)=0.539 E(BOND)=14.756 E(ANGL)=16.225 | | E(DIHE)=3.450 E(IMPR)=6.126 E(VDW )=61.954 E(ELEC)=122.622 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=1.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16088.520 E(kin)=724.451 temperature=50.507 | | Etotal =-16812.971 grad(E)=11.105 E(BOND)=719.424 E(ANGL)=341.057 | | E(DIHE)=2217.126 E(IMPR)=90.035 E(VDW )=1303.930 E(ELEC)=-21514.562 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=21.893 | | 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)=-16089.057 E(kin)=717.328 temperature=50.010 | | Etotal =-16806.384 grad(E)=11.197 E(BOND)=718.897 E(ANGL)=348.259 | | E(DIHE)=2221.492 E(IMPR)=86.095 E(VDW )=1325.611 E(ELEC)=-21534.611 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=20.720 | | 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)=1.854 E(kin)=6.436 temperature=0.449 | | Etotal =6.357 grad(E)=0.120 E(BOND)=12.126 E(ANGL)=6.259 | | E(DIHE)=1.535 E(IMPR)=2.346 E(VDW )=9.215 E(ELEC)=12.617 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=1.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16018.817 E(kin)=734.734 temperature=51.224 | | Etotal =-16753.551 grad(E)=11.458 E(BOND)=725.371 E(ANGL)=356.694 | | E(DIHE)=2224.702 E(IMPR)=89.735 E(VDW )=1277.795 E(ELEC)=-21456.046 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=21.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.207 E(kin)=26.897 temperature=1.875 | | Etotal =88.202 grad(E)=0.482 E(BOND)=14.667 E(ANGL)=14.971 | | E(DIHE)=3.725 E(IMPR)=5.785 E(VDW )=61.076 E(ELEC)=114.732 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=1.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16066.118 E(kin)=714.647 temperature=49.824 | | Etotal =-16780.766 grad(E)=11.337 E(BOND)=718.708 E(ANGL)=352.206 | | E(DIHE)=2224.457 E(IMPR)=96.178 E(VDW )=1278.271 E(ELEC)=-21479.311 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16076.671 E(kin)=714.341 temperature=49.802 | | Etotal =-16791.012 grad(E)=11.259 E(BOND)=720.769 E(ANGL)=353.422 | | E(DIHE)=2219.446 E(IMPR)=91.761 E(VDW )=1268.956 E(ELEC)=-21474.569 | | E(HARM)=0.000 E(CDIH)=7.086 E(NCS )=0.000 E(NOE )=22.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.584 E(kin)=5.447 temperature=0.380 | | Etotal =8.738 grad(E)=0.107 E(BOND)=11.288 E(ANGL)=5.972 | | E(DIHE)=3.484 E(IMPR)=2.099 E(VDW )=24.018 E(ELEC)=26.033 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=1.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16033.280 E(kin)=729.636 temperature=50.869 | | Etotal =-16762.916 grad(E)=11.408 E(BOND)=724.221 E(ANGL)=355.876 | | E(DIHE)=2223.388 E(IMPR)=90.241 E(VDW )=1275.585 E(ELEC)=-21460.677 | | E(HARM)=0.000 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=21.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.585 E(kin)=25.059 temperature=1.747 | | Etotal =78.211 grad(E)=0.430 E(BOND)=14.042 E(ANGL)=13.380 | | E(DIHE)=4.315 E(IMPR)=5.194 E(VDW )=54.375 E(ELEC)=100.530 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=1.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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 4812 SELRPN: 849 atoms have been selected out of 4812 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 4812 SELRPN: 849 atoms have been selected out of 4812 SELRPN: 849 atoms have been selected out of 4812 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 SELRPN: 4812 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 SELRPN: 5 atoms have been selected out of 4812 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 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 SELRPN: 7 atoms have been selected out of 4812 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 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 SELRPN: 6 atoms have been selected out of 4812 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 95 atoms have been selected out of 4812 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 SELRPN: 102 atoms have been selected out of 4812 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4812 atoms have been selected out of 4812 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= 14436 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.01188 0.00454 0.01535 ang. mom. [amu A/ps] : 8784.88197 -47913.19317 30582.44668 kin. ener. [Kcal/mol] : 0.11421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16422.382 E(kin)=358.383 temperature=24.986 | | Etotal =-16780.766 grad(E)=11.337 E(BOND)=718.708 E(ANGL)=352.206 | | E(DIHE)=2224.457 E(IMPR)=96.178 E(VDW )=1278.271 E(ELEC)=-21479.311 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.993 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16805.809 E(kin)=368.045 temperature=25.659 | | Etotal =-17173.854 grad(E)=8.045 E(BOND)=640.932 E(ANGL)=276.261 | | E(DIHE)=2216.773 E(IMPR)=73.097 E(VDW )=1321.307 E(ELEC)=-21728.328 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=20.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16665.544 E(kin)=405.231 temperature=28.252 | | Etotal =-17070.775 grad(E)=8.659 E(BOND)=648.492 E(ANGL)=294.730 | | E(DIHE)=2219.413 E(IMPR)=76.823 E(VDW )=1278.026 E(ELEC)=-21615.812 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=21.401 | | 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)=117.839 E(kin)=26.084 temperature=1.819 | | Etotal =97.281 grad(E)=0.707 E(BOND)=15.125 E(ANGL)=18.934 | | E(DIHE)=2.694 E(IMPR)=4.462 E(VDW )=23.956 E(ELEC)=78.676 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=1.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16842.155 E(kin)=357.028 temperature=24.891 | | Etotal =-17199.183 grad(E)=7.696 E(BOND)=643.977 E(ANGL)=273.073 | | E(DIHE)=2220.030 E(IMPR)=68.882 E(VDW )=1349.393 E(ELEC)=-21779.528 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=19.211 | | 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)=-16831.568 E(kin)=362.590 temperature=25.279 | | Etotal =-17194.158 grad(E)=7.812 E(BOND)=633.100 E(ANGL)=274.358 | | E(DIHE)=2219.432 E(IMPR)=69.137 E(VDW )=1342.238 E(ELEC)=-21758.333 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=19.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.862 E(kin)=6.594 temperature=0.460 | | Etotal =10.111 grad(E)=0.207 E(BOND)=5.645 E(ANGL)=5.422 | | E(DIHE)=1.402 E(IMPR)=2.467 E(VDW )=6.224 E(ELEC)=14.014 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=0.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16748.556 E(kin)=383.910 temperature=26.765 | | Etotal =-17132.466 grad(E)=8.235 E(BOND)=640.796 E(ANGL)=284.544 | | E(DIHE)=2219.422 E(IMPR)=72.980 E(VDW )=1310.132 E(ELEC)=-21687.072 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=20.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.869 E(kin)=28.574 temperature=1.992 | | Etotal =92.676 grad(E)=0.671 E(BOND)=13.768 E(ANGL)=17.254 | | E(DIHE)=2.147 E(IMPR)=5.270 E(VDW )=36.567 E(ELEC)=90.946 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=1.232 | | 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 678148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16838.931 E(kin)=362.567 temperature=25.277 | | Etotal =-17201.498 grad(E)=7.666 E(BOND)=641.600 E(ANGL)=275.829 | | E(DIHE)=2218.212 E(IMPR)=67.134 E(VDW )=1361.263 E(ELEC)=-21790.779 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=18.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16840.025 E(kin)=358.345 temperature=24.983 | | Etotal =-17198.370 grad(E)=7.774 E(BOND)=634.168 E(ANGL)=272.268 | | E(DIHE)=2220.532 E(IMPR)=68.532 E(VDW )=1359.444 E(ELEC)=-21779.121 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=19.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.374 E(kin)=4.829 temperature=0.337 | | Etotal =5.088 grad(E)=0.182 E(BOND)=5.877 E(ANGL)=5.158 | | E(DIHE)=1.384 E(IMPR)=1.908 E(VDW )=7.851 E(ELEC)=10.348 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=0.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16779.046 E(kin)=375.389 temperature=26.171 | | Etotal =-17154.434 grad(E)=8.082 E(BOND)=638.587 E(ANGL)=280.452 | | E(DIHE)=2219.792 E(IMPR)=71.497 E(VDW )=1326.569 E(ELEC)=-21717.755 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=20.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.460 E(kin)=26.407 temperature=1.841 | | Etotal =81.851 grad(E)=0.599 E(BOND)=12.151 E(ANGL)=15.519 | | E(DIHE)=1.996 E(IMPR)=4.911 E(VDW )=38.110 E(ELEC)=86.213 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16818.844 E(kin)=344.036 temperature=23.985 | | Etotal =-17162.879 grad(E)=8.246 E(BOND)=642.767 E(ANGL)=278.271 | | E(DIHE)=2223.308 E(IMPR)=72.846 E(VDW )=1315.015 E(ELEC)=-21720.444 | | E(HARM)=0.000 E(CDIH)=5.873 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)=-16833.413 E(kin)=355.961 temperature=24.817 | | Etotal =-17189.373 grad(E)=7.816 E(BOND)=633.900 E(ANGL)=271.240 | | E(DIHE)=2220.534 E(IMPR)=68.668 E(VDW )=1328.039 E(ELEC)=-21736.688 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=19.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.567 E(kin)=5.007 temperature=0.349 | | Etotal =9.106 grad(E)=0.184 E(BOND)=5.682 E(ANGL)=3.696 | | E(DIHE)=1.878 E(IMPR)=1.578 E(VDW )=20.783 E(ELEC)=25.867 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=0.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16792.637 E(kin)=370.532 temperature=25.833 | | Etotal =-17163.169 grad(E)=8.015 E(BOND)=637.415 E(ANGL)=278.149 | | E(DIHE)=2219.978 E(IMPR)=70.790 E(VDW )=1326.937 E(ELEC)=-21722.488 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=19.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.358 E(kin)=24.496 temperature=1.708 | | Etotal =72.625 grad(E)=0.539 E(BOND)=11.087 E(ANGL)=14.140 | | E(DIHE)=1.994 E(IMPR)=4.496 E(VDW )=34.607 E(ELEC)=76.217 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=1.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.36070 -12.67579 -16.28767 velocity [A/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= 14436 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17162.879 grad(E)=8.246 E(BOND)=642.767 E(ANGL)=278.271 | | E(DIHE)=2223.308 E(IMPR)=72.846 E(VDW )=1315.015 E(ELEC)=-21720.444 | | E(HARM)=0.000 E(CDIH)=5.873 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.972 grad(E)=7.942 E(BOND)=639.030 E(ANGL)=274.835 | | E(DIHE)=2223.266 E(IMPR)=71.911 E(VDW )=1314.886 E(ELEC)=-21720.245 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=19.484 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17230.070 grad(E)=5.483 E(BOND)=610.360 E(ANGL)=250.021 | | E(DIHE)=2222.926 E(IMPR)=65.996 E(VDW )=1313.817 E(ELEC)=-21718.451 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=19.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17274.228 grad(E)=4.750 E(BOND)=580.536 E(ANGL)=233.167 | | E(DIHE)=2222.503 E(IMPR)=67.130 E(VDW )=1312.222 E(ELEC)=-21715.066 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=19.466 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.854 grad(E)=7.287 E(BOND)=561.797 E(ANGL)=227.936 | | E(DIHE)=2222.331 E(IMPR)=78.271 E(VDW )=1310.270 E(ELEC)=-21714.308 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=19.383 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17297.263 grad(E)=4.177 E(BOND)=566.814 E(ANGL)=229.173 | | E(DIHE)=2222.367 E(IMPR)=63.030 E(VDW )=1310.959 E(ELEC)=-21714.595 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17322.871 grad(E)=2.451 E(BOND)=555.933 E(ANGL)=222.994 | | E(DIHE)=2222.315 E(IMPR)=57.475 E(VDW )=1309.417 E(ELEC)=-21715.697 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=19.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17328.946 grad(E)=2.900 E(BOND)=553.589 E(ANGL)=220.637 | | E(DIHE)=2222.323 E(IMPR)=58.162 E(VDW )=1308.354 E(ELEC)=-21716.554 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=19.273 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17337.734 grad(E)=4.191 E(BOND)=551.004 E(ANGL)=218.484 | | E(DIHE)=2221.660 E(IMPR)=59.914 E(VDW )=1306.315 E(ELEC)=-21719.670 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=19.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17339.667 grad(E)=2.813 E(BOND)=551.118 E(ANGL)=218.692 | | E(DIHE)=2221.840 E(IMPR)=55.990 E(VDW )=1306.896 E(ELEC)=-21718.741 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=19.207 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17351.366 grad(E)=2.389 E(BOND)=548.433 E(ANGL)=216.765 | | E(DIHE)=2221.253 E(IMPR)=54.425 E(VDW )=1305.077 E(ELEC)=-21721.923 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=19.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17351.673 grad(E)=2.792 E(BOND)=548.319 E(ANGL)=216.630 | | E(DIHE)=2221.149 E(IMPR)=55.373 E(VDW )=1304.750 E(ELEC)=-21722.528 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=19.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17366.284 grad(E)=2.215 E(BOND)=546.511 E(ANGL)=213.941 | | E(DIHE)=2220.617 E(IMPR)=53.217 E(VDW )=1302.381 E(ELEC)=-21727.377 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=19.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17367.136 grad(E)=2.766 E(BOND)=546.892 E(ANGL)=213.694 | | E(DIHE)=2220.480 E(IMPR)=54.550 E(VDW )=1301.727 E(ELEC)=-21728.856 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=19.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17375.809 grad(E)=3.528 E(BOND)=548.144 E(ANGL)=211.830 | | E(DIHE)=2219.808 E(IMPR)=58.246 E(VDW )=1299.028 E(ELEC)=-21736.948 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=19.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17377.757 grad(E)=2.326 E(BOND)=546.959 E(ANGL)=211.837 | | E(DIHE)=2219.991 E(IMPR)=54.094 E(VDW )=1299.755 E(ELEC)=-21734.532 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=19.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.675 grad(E)=1.741 E(BOND)=546.511 E(ANGL)=209.610 | | E(DIHE)=2219.783 E(IMPR)=52.875 E(VDW )=1298.377 E(ELEC)=-21739.996 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=18.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17391.503 grad(E)=2.531 E(BOND)=547.939 E(ANGL)=208.852 | | E(DIHE)=2219.662 E(IMPR)=54.893 E(VDW )=1297.422 E(ELEC)=-21744.505 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=19.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17406.720 grad(E)=2.221 E(BOND)=548.996 E(ANGL)=207.135 | | E(DIHE)=2219.475 E(IMPR)=54.032 E(VDW )=1295.681 E(ELEC)=-21756.458 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=19.026 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17406.897 grad(E)=2.468 E(BOND)=549.516 E(ANGL)=207.260 | | E(DIHE)=2219.463 E(IMPR)=54.759 E(VDW )=1295.537 E(ELEC)=-21757.885 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=19.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17412.866 grad(E)=4.390 E(BOND)=552.231 E(ANGL)=207.878 | | E(DIHE)=2219.456 E(IMPR)=60.684 E(VDW )=1294.561 E(ELEC)=-21771.899 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=19.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17416.087 grad(E)=2.601 E(BOND)=550.040 E(ANGL)=207.082 | | E(DIHE)=2219.431 E(IMPR)=54.990 E(VDW )=1294.780 E(ELEC)=-21766.700 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=19.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.186 grad(E)=1.737 E(BOND)=552.303 E(ANGL)=206.750 | | E(DIHE)=2219.437 E(IMPR)=52.990 E(VDW )=1294.513 E(ELEC)=-21775.247 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=18.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.187 grad(E)=1.720 E(BOND)=552.255 E(ANGL)=206.742 | | E(DIHE)=2219.437 E(IMPR)=52.961 E(VDW )=1294.513 E(ELEC)=-21775.163 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=18.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.579 grad(E)=1.374 E(BOND)=551.872 E(ANGL)=205.734 | | E(DIHE)=2219.419 E(IMPR)=52.114 E(VDW )=1294.617 E(ELEC)=-21778.390 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=18.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17431.364 grad(E)=1.911 E(BOND)=552.276 E(ANGL)=205.559 | | E(DIHE)=2219.423 E(IMPR)=52.762 E(VDW )=1294.726 E(ELEC)=-21780.172 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=18.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.915 grad(E)=2.544 E(BOND)=552.131 E(ANGL)=204.920 | | E(DIHE)=2219.396 E(IMPR)=53.988 E(VDW )=1295.116 E(ELEC)=-21785.391 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=18.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17436.254 grad(E)=1.974 E(BOND)=551.961 E(ANGL)=204.925 | | E(DIHE)=2219.398 E(IMPR)=52.808 E(VDW )=1295.008 E(ELEC)=-21784.305 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=18.755 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.095 grad(E)=1.465 E(BOND)=550.765 E(ANGL)=204.221 | | E(DIHE)=2219.431 E(IMPR)=52.126 E(VDW )=1295.509 E(ELEC)=-21788.809 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=18.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17444.388 grad(E)=2.056 E(BOND)=550.774 E(ANGL)=204.345 | | E(DIHE)=2219.484 E(IMPR)=53.331 E(VDW )=1295.962 E(ELEC)=-21791.789 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=18.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17449.828 grad(E)=2.503 E(BOND)=550.309 E(ANGL)=204.784 | | E(DIHE)=2219.556 E(IMPR)=53.969 E(VDW )=1297.538 E(ELEC)=-21799.203 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=18.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17450.499 grad(E)=1.808 E(BOND)=550.022 E(ANGL)=204.438 | | E(DIHE)=2219.526 E(IMPR)=52.509 E(VDW )=1297.085 E(ELEC)=-21797.361 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=18.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.623 grad(E)=1.298 E(BOND)=549.274 E(ANGL)=203.997 | | E(DIHE)=2219.487 E(IMPR)=51.945 E(VDW )=1298.011 E(ELEC)=-21801.568 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=18.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17455.660 grad(E)=1.408 E(BOND)=549.322 E(ANGL)=204.018 | | E(DIHE)=2219.487 E(IMPR)=52.131 E(VDW )=1298.108 E(ELEC)=-21801.955 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=18.021 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.735 grad(E)=1.081 E(BOND)=548.437 E(ANGL)=203.142 | | E(DIHE)=2219.522 E(IMPR)=51.416 E(VDW )=1298.805 E(ELEC)=-21804.223 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=17.919 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17460.141 grad(E)=1.424 E(BOND)=548.409 E(ANGL)=203.004 | | E(DIHE)=2219.552 E(IMPR)=51.803 E(VDW )=1299.140 E(ELEC)=-21805.197 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=17.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17463.967 grad(E)=2.258 E(BOND)=548.000 E(ANGL)=201.792 | | E(DIHE)=2219.281 E(IMPR)=53.479 E(VDW )=1300.408 E(ELEC)=-21809.805 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=17.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17464.050 grad(E)=1.962 E(BOND)=547.954 E(ANGL)=201.879 | | E(DIHE)=2219.313 E(IMPR)=52.881 E(VDW )=1300.233 E(ELEC)=-21809.219 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=17.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17469.131 grad(E)=1.179 E(BOND)=548.467 E(ANGL)=201.204 | | E(DIHE)=2218.918 E(IMPR)=52.146 E(VDW )=1301.495 E(ELEC)=-21814.125 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=17.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17469.632 grad(E)=1.461 E(BOND)=549.131 E(ANGL)=201.207 | | E(DIHE)=2218.762 E(IMPR)=52.672 E(VDW )=1302.094 E(ELEC)=-21816.214 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=17.688 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17473.629 grad(E)=1.361 E(BOND)=549.626 E(ANGL)=200.617 | | E(DIHE)=2218.650 E(IMPR)=52.556 E(VDW )=1303.094 E(ELEC)=-21821.091 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=17.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17474.000 grad(E)=1.826 E(BOND)=550.124 E(ANGL)=200.564 | | E(DIHE)=2218.612 E(IMPR)=53.229 E(VDW )=1303.544 E(ELEC)=-21823.092 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=17.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17477.903 grad(E)=1.510 E(BOND)=551.832 E(ANGL)=200.836 | | E(DIHE)=2218.570 E(IMPR)=52.492 E(VDW )=1305.151 E(ELEC)=-21830.105 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=17.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17477.948 grad(E)=1.354 E(BOND)=551.571 E(ANGL)=200.751 | | E(DIHE)=2218.572 E(IMPR)=52.317 E(VDW )=1304.985 E(ELEC)=-21829.432 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=17.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17481.205 grad(E)=0.965 E(BOND)=551.097 E(ANGL)=200.426 | | E(DIHE)=2218.410 E(IMPR)=51.874 E(VDW )=1305.794 E(ELEC)=-21832.003 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=17.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-17482.261 grad(E)=1.376 E(BOND)=551.288 E(ANGL)=200.510 | | E(DIHE)=2218.273 E(IMPR)=52.352 E(VDW )=1306.658 E(ELEC)=-21834.509 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=17.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17484.784 grad(E)=2.056 E(BOND)=551.204 E(ANGL)=199.898 | | E(DIHE)=2218.396 E(IMPR)=52.621 E(VDW )=1308.796 E(ELEC)=-21839.071 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=17.934 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17485.309 grad(E)=1.395 E(BOND)=550.975 E(ANGL)=199.921 | | E(DIHE)=2218.354 E(IMPR)=51.734 E(VDW )=1308.138 E(ELEC)=-21837.739 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=17.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17488.618 grad(E)=1.112 E(BOND)=551.102 E(ANGL)=199.322 | | E(DIHE)=2218.453 E(IMPR)=51.115 E(VDW )=1309.825 E(ELEC)=-21842.009 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=18.001 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17488.642 grad(E)=1.209 E(BOND)=551.185 E(ANGL)=199.313 | | E(DIHE)=2218.465 E(IMPR)=51.206 E(VDW )=1309.991 E(ELEC)=-21842.407 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=18.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17491.529 grad(E)=1.170 E(BOND)=551.285 E(ANGL)=199.281 | | E(DIHE)=2218.249 E(IMPR)=51.347 E(VDW )=1311.405 E(ELEC)=-21846.627 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=18.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17491.594 grad(E)=1.358 E(BOND)=551.401 E(ANGL)=199.341 | | E(DIHE)=2218.214 E(IMPR)=51.628 E(VDW )=1311.664 E(ELEC)=-21847.364 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=18.114 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17494.340 grad(E)=1.381 E(BOND)=551.545 E(ANGL)=199.530 | | E(DIHE)=2217.957 E(IMPR)=51.859 E(VDW )=1313.538 E(ELEC)=-21852.099 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=18.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17494.353 grad(E)=1.288 E(BOND)=551.497 E(ANGL)=199.492 | | E(DIHE)=2217.973 E(IMPR)=51.723 E(VDW )=1313.410 E(ELEC)=-21851.789 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=18.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17497.337 grad(E)=0.970 E(BOND)=550.751 E(ANGL)=198.966 | | E(DIHE)=2217.838 E(IMPR)=51.456 E(VDW )=1315.141 E(ELEC)=-21854.882 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=18.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17497.459 grad(E)=1.169 E(BOND)=550.724 E(ANGL)=198.942 | | E(DIHE)=2217.811 E(IMPR)=51.709 E(VDW )=1315.589 E(ELEC)=-21855.647 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=18.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17499.019 grad(E)=1.708 E(BOND)=549.811 E(ANGL)=198.440 | | E(DIHE)=2217.861 E(IMPR)=52.094 E(VDW )=1317.602 E(ELEC)=-21858.558 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=18.255 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17499.297 grad(E)=1.186 E(BOND)=549.939 E(ANGL)=198.498 | | E(DIHE)=2217.844 E(IMPR)=51.509 E(VDW )=1317.025 E(ELEC)=-21857.744 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=18.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17501.183 grad(E)=0.888 E(BOND)=549.394 E(ANGL)=198.442 | | E(DIHE)=2217.832 E(IMPR)=50.989 E(VDW )=1318.589 E(ELEC)=-21860.234 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=18.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17501.184 grad(E)=0.912 E(BOND)=549.391 E(ANGL)=198.447 | | E(DIHE)=2217.832 E(IMPR)=51.005 E(VDW )=1318.632 E(ELEC)=-21860.301 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=18.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.885 grad(E)=0.670 E(BOND)=549.343 E(ANGL)=198.712 | | E(DIHE)=2217.614 E(IMPR)=50.838 E(VDW )=1319.686 E(ELEC)=-21862.702 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=18.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.528 grad(E)=0.986 E(BOND)=549.684 E(ANGL)=199.264 | | E(DIHE)=2217.384 E(IMPR)=51.144 E(VDW )=1320.882 E(ELEC)=-21865.343 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=18.164 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17505.297 grad(E)=1.455 E(BOND)=550.498 E(ANGL)=199.431 | | E(DIHE)=2217.457 E(IMPR)=51.385 E(VDW )=1323.362 E(ELEC)=-21870.781 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=18.106 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17505.410 grad(E)=1.153 E(BOND)=550.252 E(ANGL)=199.339 | | E(DIHE)=2217.439 E(IMPR)=51.042 E(VDW )=1322.862 E(ELEC)=-21869.711 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=18.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17507.575 grad(E)=0.890 E(BOND)=550.876 E(ANGL)=198.936 | | E(DIHE)=2217.581 E(IMPR)=50.499 E(VDW )=1324.876 E(ELEC)=-21873.753 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=18.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17507.625 grad(E)=1.027 E(BOND)=551.067 E(ANGL)=198.922 | | E(DIHE)=2217.609 E(IMPR)=50.576 E(VDW )=1325.241 E(ELEC)=-21874.466 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=18.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17509.402 grad(E)=1.048 E(BOND)=551.487 E(ANGL)=198.710 | | E(DIHE)=2217.428 E(IMPR)=50.564 E(VDW )=1327.138 E(ELEC)=-21877.999 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=18.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17509.402 grad(E)=1.061 E(BOND)=551.497 E(ANGL)=198.711 | | E(DIHE)=2217.426 E(IMPR)=50.576 E(VDW )=1327.162 E(ELEC)=-21878.043 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=18.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17510.844 grad(E)=1.134 E(BOND)=552.153 E(ANGL)=198.981 | | E(DIHE)=2217.128 E(IMPR)=50.574 E(VDW )=1329.085 E(ELEC)=-21881.921 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=17.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17510.898 grad(E)=0.939 E(BOND)=551.990 E(ANGL)=198.901 | | E(DIHE)=2217.174 E(IMPR)=50.401 E(VDW )=1328.773 E(ELEC)=-21881.306 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=17.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17512.442 grad(E)=0.732 E(BOND)=552.356 E(ANGL)=199.049 | | E(DIHE)=2217.083 E(IMPR)=50.028 E(VDW )=1330.047 E(ELEC)=-21884.260 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=17.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17512.614 grad(E)=0.978 E(BOND)=552.657 E(ANGL)=199.200 | | E(DIHE)=2217.046 E(IMPR)=50.156 E(VDW )=1330.651 E(ELEC)=-21885.624 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=17.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.787 grad(E)=1.344 E(BOND)=553.287 E(ANGL)=199.201 | | E(DIHE)=2216.997 E(IMPR)=50.564 E(VDW )=1332.504 E(ELEC)=-21889.843 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=17.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17513.917 grad(E)=0.993 E(BOND)=553.063 E(ANGL)=199.151 | | E(DIHE)=2217.007 E(IMPR)=50.194 E(VDW )=1332.049 E(ELEC)=-21888.830 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=17.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.466 grad(E)=0.669 E(BOND)=553.201 E(ANGL)=198.966 | | E(DIHE)=2216.923 E(IMPR)=50.227 E(VDW )=1333.431 E(ELEC)=-21891.652 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=17.959 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17515.523 grad(E)=0.791 E(BOND)=553.309 E(ANGL)=198.971 | | E(DIHE)=2216.906 E(IMPR)=50.397 E(VDW )=1333.760 E(ELEC)=-21892.305 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=17.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.019 grad(E)=0.563 E(BOND)=552.649 E(ANGL)=198.927 | | E(DIHE)=2216.840 E(IMPR)=50.429 E(VDW )=1334.832 E(ELEC)=-21893.872 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=17.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.436 grad(E)=0.798 E(BOND)=552.386 E(ANGL)=199.109 | | E(DIHE)=2216.791 E(IMPR)=50.729 E(VDW )=1335.804 E(ELEC)=-21895.240 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=17.857 | | 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= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17518.704 grad(E)=1.278 E(BOND)=551.912 E(ANGL)=199.287 | | E(DIHE)=2217.009 E(IMPR)=50.674 E(VDW )=1338.220 E(ELEC)=-21898.958 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=17.801 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17518.867 grad(E)=0.935 E(BOND)=551.905 E(ANGL)=199.160 | | E(DIHE)=2216.951 E(IMPR)=50.449 E(VDW )=1337.597 E(ELEC)=-21898.022 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=17.814 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17519.780 grad(E)=1.126 E(BOND)=552.000 E(ANGL)=199.417 | | E(DIHE)=2217.073 E(IMPR)=50.383 E(VDW )=1339.500 E(ELEC)=-21901.386 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=17.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17519.917 grad(E)=0.789 E(BOND)=551.904 E(ANGL)=199.302 | | E(DIHE)=2217.039 E(IMPR)=50.155 E(VDW )=1338.987 E(ELEC)=-21900.494 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=17.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17520.940 grad(E)=0.628 E(BOND)=551.849 E(ANGL)=199.442 | | E(DIHE)=2217.049 E(IMPR)=50.056 E(VDW )=1340.056 E(ELEC)=-21902.434 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=17.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17521.099 grad(E)=0.881 E(BOND)=551.924 E(ANGL)=199.595 | | E(DIHE)=2217.058 E(IMPR)=50.229 E(VDW )=1340.687 E(ELEC)=-21903.558 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=17.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.076 grad(E)=0.924 E(BOND)=552.029 E(ANGL)=199.825 | | E(DIHE)=2217.069 E(IMPR)=50.061 E(VDW )=1342.564 E(ELEC)=-21906.460 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=17.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.106 grad(E)=0.778 E(BOND)=551.979 E(ANGL)=199.771 | | E(DIHE)=2217.067 E(IMPR)=49.974 E(VDW )=1342.282 E(ELEC)=-21906.032 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=17.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.250 grad(E)=0.544 E(BOND)=551.763 E(ANGL)=199.452 | | E(DIHE)=2217.051 E(IMPR)=49.758 E(VDW )=1343.546 E(ELEC)=-21907.762 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=17.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17523.540 grad(E)=0.760 E(BOND)=551.785 E(ANGL)=199.333 | | E(DIHE)=2217.044 E(IMPR)=49.833 E(VDW )=1344.598 E(ELEC)=-21909.171 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=17.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17524.439 grad(E)=1.190 E(BOND)=552.368 E(ANGL)=199.016 | | E(DIHE)=2217.024 E(IMPR)=50.318 E(VDW )=1346.802 E(ELEC)=-21913.035 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=17.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17524.556 grad(E)=0.868 E(BOND)=552.159 E(ANGL)=199.051 | | E(DIHE)=2217.027 E(IMPR)=49.971 E(VDW )=1346.235 E(ELEC)=-21912.057 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=17.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17525.664 grad(E)=0.641 E(BOND)=552.846 E(ANGL)=198.910 | | E(DIHE)=2216.957 E(IMPR)=50.077 E(VDW )=1347.851 E(ELEC)=-21915.263 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=17.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17525.674 grad(E)=0.700 E(BOND)=552.938 E(ANGL)=198.912 | | E(DIHE)=2216.951 E(IMPR)=50.144 E(VDW )=1348.015 E(ELEC)=-21915.583 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=17.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17526.668 grad(E)=0.518 E(BOND)=553.247 E(ANGL)=198.949 | | E(DIHE)=2216.892 E(IMPR)=50.052 E(VDW )=1349.143 E(ELEC)=-21917.906 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=17.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17526.830 grad(E)=0.713 E(BOND)=553.557 E(ANGL)=199.043 | | E(DIHE)=2216.861 E(IMPR)=50.210 E(VDW )=1349.831 E(ELEC)=-21919.296 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=17.821 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17527.778 grad(E)=0.938 E(BOND)=553.737 E(ANGL)=198.892 | | E(DIHE)=2216.758 E(IMPR)=50.079 E(VDW )=1351.685 E(ELEC)=-21922.165 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=17.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17527.810 grad(E)=0.787 E(BOND)=553.667 E(ANGL)=198.891 | | E(DIHE)=2216.773 E(IMPR)=49.998 E(VDW )=1351.398 E(ELEC)=-21921.727 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=17.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17528.736 grad(E)=0.784 E(BOND)=553.514 E(ANGL)=198.693 | | E(DIHE)=2216.628 E(IMPR)=49.860 E(VDW )=1352.919 E(ELEC)=-21923.719 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=17.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17528.739 grad(E)=0.742 E(BOND)=553.513 E(ANGL)=198.697 | | E(DIHE)=2216.635 E(IMPR)=49.835 E(VDW )=1352.839 E(ELEC)=-21923.616 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=17.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.795 grad(E)=0.588 E(BOND)=553.335 E(ANGL)=198.577 | | E(DIHE)=2216.587 E(IMPR)=49.676 E(VDW )=1354.092 E(ELEC)=-21925.358 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=17.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17529.893 grad(E)=0.770 E(BOND)=553.354 E(ANGL)=198.590 | | E(DIHE)=2216.569 E(IMPR)=49.772 E(VDW )=1354.617 E(ELEC)=-21926.073 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=17.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17530.594 grad(E)=1.120 E(BOND)=553.282 E(ANGL)=198.546 | | E(DIHE)=2216.620 E(IMPR)=49.976 E(VDW )=1356.377 E(ELEC)=-21928.682 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=18.014 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17530.722 grad(E)=0.774 E(BOND)=553.246 E(ANGL)=198.522 | | E(DIHE)=2216.604 E(IMPR)=49.698 E(VDW )=1355.874 E(ELEC)=-21927.948 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=17.998 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17531.675 grad(E)=0.602 E(BOND)=553.205 E(ANGL)=198.517 | | E(DIHE)=2216.636 E(IMPR)=49.613 E(VDW )=1357.134 E(ELEC)=-21930.163 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=18.025 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17531.697 grad(E)=0.694 E(BOND)=553.236 E(ANGL)=198.542 | | E(DIHE)=2216.642 E(IMPR)=49.674 E(VDW )=1357.361 E(ELEC)=-21930.556 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=18.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17532.374 grad(E)=0.807 E(BOND)=553.232 E(ANGL)=198.544 | | E(DIHE)=2216.671 E(IMPR)=49.835 E(VDW )=1358.545 E(ELEC)=-21932.648 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=18.028 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17532.387 grad(E)=0.704 E(BOND)=553.215 E(ANGL)=198.534 | | E(DIHE)=2216.667 E(IMPR)=49.750 E(VDW )=1358.399 E(ELEC)=-21932.393 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=18.028 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17533.255 grad(E)=0.489 E(BOND)=553.136 E(ANGL)=198.483 | | E(DIHE)=2216.701 E(IMPR)=49.541 E(VDW )=1359.456 E(ELEC)=-21933.940 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=18.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17533.317 grad(E)=0.613 E(BOND)=553.177 E(ANGL)=198.512 | | E(DIHE)=2216.714 E(IMPR)=49.581 E(VDW )=1359.830 E(ELEC)=-21934.477 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=18.001 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17534.237 grad(E)=0.478 E(BOND)=553.157 E(ANGL)=198.484 | | E(DIHE)=2216.707 E(IMPR)=49.386 E(VDW )=1360.957 E(ELEC)=-21936.205 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=17.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17534.340 grad(E)=0.638 E(BOND)=553.243 E(ANGL)=198.532 | | E(DIHE)=2216.710 E(IMPR)=49.444 E(VDW )=1361.490 E(ELEC)=-21937.005 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=17.959 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17535.306 grad(E)=0.753 E(BOND)=553.549 E(ANGL)=198.807 | | E(DIHE)=2216.785 E(IMPR)=49.289 E(VDW )=1363.217 E(ELEC)=-21940.289 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=17.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.309 grad(E)=0.713 E(BOND)=553.517 E(ANGL)=198.783 | | E(DIHE)=2216.780 E(IMPR)=49.272 E(VDW )=1363.124 E(ELEC)=-21940.116 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=17.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17535.752 grad(E)=1.131 E(BOND)=553.947 E(ANGL)=199.190 | | E(DIHE)=2216.765 E(IMPR)=49.657 E(VDW )=1364.790 E(ELEC)=-21943.433 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=17.923 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17535.937 grad(E)=0.690 E(BOND)=553.745 E(ANGL)=199.014 | | E(DIHE)=2216.769 E(IMPR)=49.275 E(VDW )=1364.198 E(ELEC)=-21942.268 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=17.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17536.752 grad(E)=0.482 E(BOND)=553.842 E(ANGL)=199.038 | | E(DIHE)=2216.734 E(IMPR)=49.239 E(VDW )=1365.237 E(ELEC)=-21944.097 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=17.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17536.890 grad(E)=0.652 E(BOND)=554.013 E(ANGL)=199.126 | | E(DIHE)=2216.717 E(IMPR)=49.374 E(VDW )=1365.883 E(ELEC)=-21945.215 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=17.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17537.402 grad(E)=1.007 E(BOND)=554.062 E(ANGL)=198.699 | | E(DIHE)=2216.808 E(IMPR)=49.705 E(VDW )=1367.494 E(ELEC)=-21947.373 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=17.944 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17537.498 grad(E)=0.698 E(BOND)=554.011 E(ANGL)=198.794 | | E(DIHE)=2216.781 E(IMPR)=49.441 E(VDW )=1367.033 E(ELEC)=-21946.762 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=17.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.251 grad(E)=0.476 E(BOND)=553.992 E(ANGL)=198.344 | | E(DIHE)=2216.851 E(IMPR)=49.418 E(VDW )=1368.189 E(ELEC)=-21948.297 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=17.938 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17538.296 grad(E)=0.584 E(BOND)=554.044 E(ANGL)=198.239 | | E(DIHE)=2216.874 E(IMPR)=49.497 E(VDW )=1368.555 E(ELEC)=-21948.776 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=17.938 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.912 grad(E)=0.637 E(BOND)=554.190 E(ANGL)=198.153 | | E(DIHE)=2216.846 E(IMPR)=49.587 E(VDW )=1369.616 E(ELEC)=-21950.549 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=17.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17538.918 grad(E)=0.707 E(BOND)=554.219 E(ANGL)=198.151 | | E(DIHE)=2216.843 E(IMPR)=49.640 E(VDW )=1369.738 E(ELEC)=-21950.751 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=17.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17539.689 grad(E)=0.458 E(BOND)=554.482 E(ANGL)=198.272 | | E(DIHE)=2216.816 E(IMPR)=49.433 E(VDW )=1370.841 E(ELEC)=-21952.730 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=17.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17539.736 grad(E)=0.559 E(BOND)=554.619 E(ANGL)=198.347 | | E(DIHE)=2216.810 E(IMPR)=49.462 E(VDW )=1371.193 E(ELEC)=-21953.351 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=17.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17540.477 grad(E)=0.416 E(BOND)=554.482 E(ANGL)=198.215 | | E(DIHE)=2216.836 E(IMPR)=49.348 E(VDW )=1371.996 E(ELEC)=-21954.589 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=17.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-17540.666 grad(E)=0.600 E(BOND)=554.520 E(ANGL)=198.201 | | E(DIHE)=2216.862 E(IMPR)=49.401 E(VDW )=1372.666 E(ELEC)=-21955.599 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=17.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-17540.639 grad(E)=1.424 E(BOND)=553.992 E(ANGL)=198.180 | | E(DIHE)=2216.751 E(IMPR)=50.020 E(VDW )=1374.183 E(ELEC)=-21957.169 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=17.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-17541.124 grad(E)=0.634 E(BOND)=554.193 E(ANGL)=198.146 | | E(DIHE)=2216.806 E(IMPR)=49.359 E(VDW )=1373.407 E(ELEC)=-21956.376 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=17.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17541.711 grad(E)=0.423 E(BOND)=553.784 E(ANGL)=198.200 | | E(DIHE)=2216.684 E(IMPR)=49.211 E(VDW )=1374.123 E(ELEC)=-21957.080 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=17.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17541.762 grad(E)=0.533 E(BOND)=553.674 E(ANGL)=198.252 | | E(DIHE)=2216.638 E(IMPR)=49.243 E(VDW )=1374.409 E(ELEC)=-21957.356 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=17.983 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.308 grad(E)=0.493 E(BOND)=553.715 E(ANGL)=198.447 | | E(DIHE)=2216.541 E(IMPR)=49.244 E(VDW )=1374.979 E(ELEC)=-21958.582 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=17.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17542.334 grad(E)=0.609 E(BOND)=553.753 E(ANGL)=198.517 | | E(DIHE)=2216.516 E(IMPR)=49.316 E(VDW )=1375.134 E(ELEC)=-21958.911 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=17.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.903 grad(E)=0.572 E(BOND)=554.151 E(ANGL)=198.713 | | E(DIHE)=2216.505 E(IMPR)=49.355 E(VDW )=1375.847 E(ELEC)=-21960.810 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=17.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17542.903 grad(E)=0.569 E(BOND)=554.149 E(ANGL)=198.712 | | E(DIHE)=2216.505 E(IMPR)=49.353 E(VDW )=1375.844 E(ELEC)=-21960.801 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=17.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17543.531 grad(E)=0.439 E(BOND)=554.448 E(ANGL)=198.737 | | E(DIHE)=2216.560 E(IMPR)=49.243 E(VDW )=1376.585 E(ELEC)=-21962.479 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=17.974 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17543.582 grad(E)=0.564 E(BOND)=554.615 E(ANGL)=198.777 | | E(DIHE)=2216.583 E(IMPR)=49.292 E(VDW )=1376.868 E(ELEC)=-21963.108 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=17.970 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17544.068 grad(E)=0.780 E(BOND)=554.676 E(ANGL)=198.741 | | E(DIHE)=2216.522 E(IMPR)=49.469 E(VDW )=1377.851 E(ELEC)=-21964.687 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=17.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17544.109 grad(E)=0.597 E(BOND)=554.633 E(ANGL)=198.728 | | E(DIHE)=2216.534 E(IMPR)=49.339 E(VDW )=1377.634 E(ELEC)=-21964.345 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=17.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17544.708 grad(E)=0.445 E(BOND)=554.658 E(ANGL)=198.792 | | E(DIHE)=2216.441 E(IMPR)=49.199 E(VDW )=1378.411 E(ELEC)=-21965.492 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=17.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17544.719 grad(E)=0.505 E(BOND)=554.683 E(ANGL)=198.815 | | E(DIHE)=2216.427 E(IMPR)=49.220 E(VDW )=1378.534 E(ELEC)=-21965.670 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=17.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.295 grad(E)=0.415 E(BOND)=554.896 E(ANGL)=198.780 | | E(DIHE)=2216.491 E(IMPR)=49.240 E(VDW )=1379.109 E(ELEC)=-21967.038 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=17.857 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17545.359 grad(E)=0.559 E(BOND)=555.057 E(ANGL)=198.806 | | E(DIHE)=2216.522 E(IMPR)=49.337 E(VDW )=1379.380 E(ELEC)=-21967.669 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=17.843 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17545.624 grad(E)=0.920 E(BOND)=555.414 E(ANGL)=198.955 | | E(DIHE)=2216.512 E(IMPR)=49.605 E(VDW )=1380.338 E(ELEC)=-21969.613 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=17.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17545.763 grad(E)=0.541 E(BOND)=555.244 E(ANGL)=198.872 | | E(DIHE)=2216.515 E(IMPR)=49.343 E(VDW )=1379.980 E(ELEC)=-21968.896 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=17.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17546.271 grad(E)=0.377 E(BOND)=555.284 E(ANGL)=198.974 | | E(DIHE)=2216.460 E(IMPR)=49.212 E(VDW )=1380.609 E(ELEC)=-21969.952 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=17.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17546.353 grad(E)=0.504 E(BOND)=555.376 E(ANGL)=199.076 | | E(DIHE)=2216.430 E(IMPR)=49.232 E(VDW )=1380.984 E(ELEC)=-21970.572 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=17.787 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17546.773 grad(E)=0.714 E(BOND)=555.209 E(ANGL)=199.092 | | E(DIHE)=2216.401 E(IMPR)=49.243 E(VDW )=1381.829 E(ELEC)=-21971.618 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=17.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17546.789 grad(E)=0.595 E(BOND)=555.221 E(ANGL)=199.080 | | E(DIHE)=2216.405 E(IMPR)=49.186 E(VDW )=1381.693 E(ELEC)=-21971.452 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=17.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17547.271 grad(E)=0.454 E(BOND)=555.021 E(ANGL)=199.056 | | E(DIHE)=2216.419 E(IMPR)=48.989 E(VDW )=1382.418 E(ELEC)=-21972.229 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=17.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17547.276 grad(E)=0.502 E(BOND)=555.009 E(ANGL)=199.061 | | E(DIHE)=2216.421 E(IMPR)=48.996 E(VDW )=1382.504 E(ELEC)=-21972.321 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=17.748 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17547.725 grad(E)=0.395 E(BOND)=554.827 E(ANGL)=199.078 | | E(DIHE)=2216.462 E(IMPR)=48.869 E(VDW )=1383.064 E(ELEC)=-21973.088 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=17.738 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17547.767 grad(E)=0.518 E(BOND)=554.782 E(ANGL)=199.106 | | E(DIHE)=2216.481 E(IMPR)=48.902 E(VDW )=1383.298 E(ELEC)=-21973.404 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=17.733 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17548.236 grad(E)=0.528 E(BOND)=554.611 E(ANGL)=199.381 | | E(DIHE)=2216.491 E(IMPR)=48.924 E(VDW )=1384.058 E(ELEC)=-21974.759 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=17.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17548.237 grad(E)=0.506 E(BOND)=554.613 E(ANGL)=199.367 | | E(DIHE)=2216.491 E(IMPR)=48.912 E(VDW )=1384.026 E(ELEC)=-21974.703 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=17.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17548.682 grad(E)=0.442 E(BOND)=554.550 E(ANGL)=199.581 | | E(DIHE)=2216.513 E(IMPR)=48.835 E(VDW )=1384.725 E(ELEC)=-21975.913 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=17.714 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17548.682 grad(E)=0.438 E(BOND)=554.549 E(ANGL)=199.579 | | E(DIHE)=2216.513 E(IMPR)=48.834 E(VDW )=1384.719 E(ELEC)=-21975.904 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=17.714 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.126 grad(E)=0.338 E(BOND)=554.535 E(ANGL)=199.339 | | E(DIHE)=2216.459 E(IMPR)=48.910 E(VDW )=1385.167 E(ELEC)=-21976.586 | | E(HARM)=0.000 E(CDIH)=5.326 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17549.178 grad(E)=0.454 E(BOND)=554.584 E(ANGL)=199.257 | | E(DIHE)=2216.435 E(IMPR)=49.011 E(VDW )=1385.385 E(ELEC)=-21976.913 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=17.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17549.365 grad(E)=0.881 E(BOND)=554.726 E(ANGL)=199.027 | | E(DIHE)=2216.371 E(IMPR)=49.264 E(VDW )=1385.896 E(ELEC)=-21977.806 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=17.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17549.484 grad(E)=0.515 E(BOND)=554.642 E(ANGL)=199.096 | | E(DIHE)=2216.395 E(IMPR)=49.030 E(VDW )=1385.698 E(ELEC)=-21977.465 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=17.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.899 grad(E)=0.327 E(BOND)=554.742 E(ANGL)=199.085 | | E(DIHE)=2216.374 E(IMPR)=48.881 E(VDW )=1385.946 E(ELEC)=-21978.101 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=17.773 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17549.960 grad(E)=0.420 E(BOND)=554.850 E(ANGL)=199.113 | | E(DIHE)=2216.364 E(IMPR)=48.875 E(VDW )=1386.088 E(ELEC)=-21978.453 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=17.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17550.358 grad(E)=0.403 E(BOND)=555.033 E(ANGL)=199.387 | | E(DIHE)=2216.295 E(IMPR)=48.856 E(VDW )=1386.340 E(ELEC)=-21979.456 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=17.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17550.386 grad(E)=0.522 E(BOND)=555.125 E(ANGL)=199.500 | | E(DIHE)=2216.272 E(IMPR)=48.908 E(VDW )=1386.429 E(ELEC)=-21979.801 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=17.809 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17550.654 grad(E)=0.676 E(BOND)=555.406 E(ANGL)=199.738 | | E(DIHE)=2216.177 E(IMPR)=49.043 E(VDW )=1386.759 E(ELEC)=-21980.957 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=17.833 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17550.697 grad(E)=0.471 E(BOND)=555.310 E(ANGL)=199.660 | | E(DIHE)=2216.202 E(IMPR)=48.927 E(VDW )=1386.667 E(ELEC)=-21980.643 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=17.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17551.059 grad(E)=0.321 E(BOND)=555.312 E(ANGL)=199.506 | | E(DIHE)=2216.172 E(IMPR)=48.960 E(VDW )=1386.853 E(ELEC)=-21981.076 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=17.846 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17551.146 grad(E)=0.436 E(BOND)=555.365 E(ANGL)=199.423 | | E(DIHE)=2216.151 E(IMPR)=49.083 E(VDW )=1387.002 E(ELEC)=-21981.412 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=17.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17551.547 grad(E)=0.452 E(BOND)=555.084 E(ANGL)=199.110 | | E(DIHE)=2216.231 E(IMPR)=49.167 E(VDW )=1387.308 E(ELEC)=-21981.751 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=17.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17551.548 grad(E)=0.470 E(BOND)=555.077 E(ANGL)=199.100 | | E(DIHE)=2216.234 E(IMPR)=49.178 E(VDW )=1387.320 E(ELEC)=-21981.765 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=17.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17551.886 grad(E)=0.501 E(BOND)=554.875 E(ANGL)=198.985 | | E(DIHE)=2216.372 E(IMPR)=49.019 E(VDW )=1387.742 E(ELEC)=-21982.225 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=17.980 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17551.894 grad(E)=0.428 E(BOND)=554.891 E(ANGL)=198.994 | | E(DIHE)=2216.353 E(IMPR)=49.006 E(VDW )=1387.684 E(ELEC)=-21982.163 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=17.971 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17552.288 grad(E)=0.301 E(BOND)=554.900 E(ANGL)=199.056 | | E(DIHE)=2216.303 E(IMPR)=48.914 E(VDW )=1388.027 E(ELEC)=-21982.858 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=18.014 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17552.351 grad(E)=0.407 E(BOND)=554.961 E(ANGL)=199.127 | | E(DIHE)=2216.276 E(IMPR)=48.928 E(VDW )=1388.233 E(ELEC)=-21983.264 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=18.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17552.670 grad(E)=0.608 E(BOND)=554.956 E(ANGL)=199.189 | | E(DIHE)=2216.291 E(IMPR)=48.908 E(VDW )=1388.727 E(ELEC)=-21984.244 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=18.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17552.687 grad(E)=0.489 E(BOND)=554.939 E(ANGL)=199.166 | | E(DIHE)=2216.288 E(IMPR)=48.868 E(VDW )=1388.634 E(ELEC)=-21984.063 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=18.083 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.004 grad(E)=0.425 E(BOND)=554.750 E(ANGL)=199.058 | | E(DIHE)=2216.334 E(IMPR)=48.823 E(VDW )=1389.047 E(ELEC)=-21984.584 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=18.119 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17553.005 grad(E)=0.400 E(BOND)=554.756 E(ANGL)=199.061 | | E(DIHE)=2216.332 E(IMPR)=48.814 E(VDW )=1389.024 E(ELEC)=-21984.555 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=18.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.302 grad(E)=0.318 E(BOND)=554.502 E(ANGL)=198.887 | | E(DIHE)=2216.346 E(IMPR)=48.859 E(VDW )=1389.319 E(ELEC)=-21984.782 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=18.127 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17553.360 grad(E)=0.459 E(BOND)=554.370 E(ANGL)=198.792 | | E(DIHE)=2216.357 E(IMPR)=48.964 E(VDW )=1389.521 E(ELEC)=-21984.933 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=18.135 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.584 grad(E)=0.604 E(BOND)=554.363 E(ANGL)=198.621 | | E(DIHE)=2216.362 E(IMPR)=49.126 E(VDW )=1390.043 E(ELEC)=-21985.652 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=18.136 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17553.619 grad(E)=0.423 E(BOND)=554.347 E(ANGL)=198.655 | | E(DIHE)=2216.360 E(IMPR)=49.018 E(VDW )=1389.900 E(ELEC)=-21985.458 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=18.136 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.916 grad(E)=0.311 E(BOND)=554.530 E(ANGL)=198.601 | | E(DIHE)=2216.329 E(IMPR)=49.028 E(VDW )=1390.191 E(ELEC)=-21986.153 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=18.126 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17553.954 grad(E)=0.417 E(BOND)=554.649 E(ANGL)=198.593 | | E(DIHE)=2216.314 E(IMPR)=49.094 E(VDW )=1390.340 E(ELEC)=-21986.505 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=18.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17554.260 grad(E)=0.454 E(BOND)=555.034 E(ANGL)=198.719 | | E(DIHE)=2216.216 E(IMPR)=49.125 E(VDW )=1390.778 E(ELEC)=-21987.689 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=18.095 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17554.261 grad(E)=0.430 E(BOND)=555.011 E(ANGL)=198.710 | | E(DIHE)=2216.221 E(IMPR)=49.114 E(VDW )=1390.755 E(ELEC)=-21987.629 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=18.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.556 grad(E)=0.408 E(BOND)=555.198 E(ANGL)=198.847 | | E(DIHE)=2216.149 E(IMPR)=49.032 E(VDW )=1391.218 E(ELEC)=-21988.517 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=18.060 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17554.556 grad(E)=0.390 E(BOND)=555.188 E(ANGL)=198.840 | | E(DIHE)=2216.152 E(IMPR)=49.027 E(VDW )=1391.199 E(ELEC)=-21988.480 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=18.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.872 grad(E)=0.306 E(BOND)=555.147 E(ANGL)=198.841 | | E(DIHE)=2216.135 E(IMPR)=48.929 E(VDW )=1391.565 E(ELEC)=-21988.955 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=18.022 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17554.902 grad(E)=0.402 E(BOND)=555.158 E(ANGL)=198.860 | | E(DIHE)=2216.128 E(IMPR)=48.938 E(VDW )=1391.719 E(ELEC)=-21989.152 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=18.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17555.119 grad(E)=0.611 E(BOND)=555.335 E(ANGL)=198.729 | | E(DIHE)=2216.118 E(IMPR)=49.104 E(VDW )=1392.227 E(ELEC)=-21990.029 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=17.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17555.154 grad(E)=0.432 E(BOND)=555.269 E(ANGL)=198.753 | | E(DIHE)=2216.120 E(IMPR)=48.997 E(VDW )=1392.088 E(ELEC)=-21989.793 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=17.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.462 grad(E)=0.297 E(BOND)=555.435 E(ANGL)=198.664 | | E(DIHE)=2216.082 E(IMPR)=49.042 E(VDW )=1392.440 E(ELEC)=-21990.506 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=17.923 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17555.478 grad(E)=0.361 E(BOND)=555.501 E(ANGL)=198.651 | | E(DIHE)=2216.071 E(IMPR)=49.091 E(VDW )=1392.541 E(ELEC)=-21990.708 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=17.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.768 grad(E)=0.313 E(BOND)=555.473 E(ANGL)=198.698 | | E(DIHE)=2216.066 E(IMPR)=49.112 E(VDW )=1392.845 E(ELEC)=-21991.276 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=17.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17555.794 grad(E)=0.415 E(BOND)=555.489 E(ANGL)=198.734 | | E(DIHE)=2216.065 E(IMPR)=49.163 E(VDW )=1392.969 E(ELEC)=-21991.506 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=17.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17555.894 grad(E)=0.703 E(BOND)=555.357 E(ANGL)=198.729 | | E(DIHE)=2216.079 E(IMPR)=49.364 E(VDW )=1393.347 E(ELEC)=-21992.006 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=17.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17555.981 grad(E)=0.382 E(BOND)=555.393 E(ANGL)=198.718 | | E(DIHE)=2216.073 E(IMPR)=49.187 E(VDW )=1393.192 E(ELEC)=-21991.804 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=17.880 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.212 grad(E)=0.259 E(BOND)=555.255 E(ANGL)=198.615 | | E(DIHE)=2216.070 E(IMPR)=49.178 E(VDW )=1393.350 E(ELEC)=-21991.938 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=17.886 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17556.271 grad(E)=0.353 E(BOND)=555.180 E(ANGL)=198.554 | | E(DIHE)=2216.070 E(IMPR)=49.233 E(VDW )=1393.483 E(ELEC)=-21992.047 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=17.892 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.747 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.297 E(NOE)= 4.406 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.310 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.100 E(NOE)= 0.500 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.144 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 538 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.502 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 567 ========== set-i-atoms 39 THR HA set-j-atoms 54 MET HN R= 3.855 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.155 E(NOE)= 1.207 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.405 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.401 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.171 E(NOE)= 1.468 ========== spectrum 1 restraint 607 ========== set-i-atoms 74 ASN HN set-j-atoms 76 LEU HN R= 4.580 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.102 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.152 E(NOE)= 1.161 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.747 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.297 E(NOE)= 4.406 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 10 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 10 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.169740E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.790 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.790227 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 38 CA | 38 CB ) 1.590 1.540 0.050 0.625 250.000 ( 56 C | 57 N ) 1.262 1.329 -0.067 1.130 250.000 ( 89 C | 90 N ) 1.275 1.329 -0.054 0.732 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185931E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CB | 4 OG1 | 4 HG1 ) 103.990 109.500 -5.510 0.462 50.000 ( 21 CB | 21 OG | 21 HG ) 104.122 109.497 -5.375 0.440 50.000 ( 40 N | 40 CA | 40 C ) 106.135 111.140 -5.004 1.907 250.000 ( 39 C | 40 N | 40 CA ) 126.720 121.654 5.066 1.955 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 112.492 120.002 -7.510 0.859 50.000 ( 50 HN | 50 N | 50 CA ) 113.677 119.237 -5.559 0.471 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.835 124.504 -5.669 0.489 50.000 ( 76 HN | 76 N | 76 CA ) 124.761 119.237 5.525 0.465 50.000 ( 75 C | 76 N | 76 HN ) 111.897 119.249 -7.352 0.823 50.000 ( 87 N | 87 CA | 87 C ) 105.599 111.140 -5.541 2.338 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.993 120.002 -5.009 0.382 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 11 RMS deviation= 1.008 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.00809 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 11.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 173.111 180.000 6.889 1.446 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.274 180.000 -5.726 0.999 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.021 180.000 5.979 1.089 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -174.257 180.000 -5.743 1.005 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.123 180.000 -6.877 1.441 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.508 180.000 7.492 1.710 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 173.713 180.000 6.287 1.204 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -169.481 180.000 -10.519 3.370 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.020 180.000 6.980 1.484 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.677 180.000 -6.323 1.218 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.462 180.000 5.538 0.934 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.577 180.000 5.423 0.896 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -172.451 180.000 -7.549 1.736 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.148 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14812 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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 4812 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4812 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 182396 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3678.523 grad(E)=2.572 E(BOND)=49.601 E(ANGL)=157.964 | | E(DIHE)=443.214 E(IMPR)=49.233 E(VDW )=-494.279 E(ELEC)=-3907.513 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=17.892 | | 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 | ------------------------------------------------------------------------------- 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 4812 ASSFIL: file /u/volkman/at1g16640/9valid/7e/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= 4812 current= 0 HEAP: maximum use= 2477198 current use= 822672 X-PLOR: total CPU time= 2795.6699 s X-PLOR: entry time at 00:04:28 27-Dec-04 X-PLOR: exit time at 00:51:04 27-Dec-04